Gaussian 09 GINC-KIMIK2032 CBGUSER 000260185 EM64L-G09RevD.01 20-Feb-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 249.60829999999987 0 1 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29350.inp" -scrdir="/scratch/" chk=000260185.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 000260185 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 12 14 14 14 15 15 16 16 17 17 18 12 11 13 6 8 25 6 7 19 20 21 22 14 23 24 11 12 10 11 15 13 16 13 26 27 28 17 29 18 30 18 31 32 1.7129 1.213 1.2134 1.4869 1.3667 1.0209 1.5333 1.5357 1.1086 1.1086 1.1172 1.1172 1.5259 1.1086 1.1086 1.529 1.3734 1.4053 1.4849 1.4021 1.5069 1.3968 1.4611 1.0963 1.0967 1.0963 1.3996 1.0941 1.4012 1.0956 1.3965 1.0902 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 6 6 7 7 19 4 4 4 5 5 21 5 5 5 14 14 23 4 4 11 10 10 11 9 9 13 2 2 8 1 1 8 3 3 10 7 7 7 26 26 27 9 9 17 10 10 18 15 15 18 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 25 25 7 19 20 19 20 20 5 21 22 21 22 22 14 23 24 23 24 24 11 12 12 11 15 15 13 16 16 8 9 9 8 13 13 10 12 12 26 27 28 27 28 28 17 29 29 18 30 30 18 31 31 17 32 32 124.4585 116.4267 119.1149 110.4498 110.5779 110.577 109.5749 109.5758 105.9855 109.9272 109.5738 109.5734 110.9404 110.9388 105.8025 111.4534 109.979 109.9778 109.7081 109.7083 105.8613 119.1385 121.9579 118.9036 121.6982 119.8215 118.4803 121.0562 119.9507 118.9931 120.7305 122.2007 117.0688 120.6964 113.8753 125.4283 120.8475 123.3076 115.845 111.821 111.0716 111.8212 107.2347 107.4043 107.2343 120.0237 119.446 120.5303 120.0561 119.1666 120.7773 120.0387 119.7913 120.17 120.1093 119.7382 120.1526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 25 6 6 25 25 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 4 4 12 12 4 4 11 11 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 13 13 1 1 8 8 9 9 29 29 10 10 30 30 15 15 31 31 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 5 21 22 5 21 22 11 12 11 12 4 21 22 4 21 22 4 21 22 14 23 24 14 23 24 14 23 24 26 27 28 26 27 28 26 27 28 2 9 2 9 1 13 1 13 13 16 13 16 2 8 2 8 17 29 17 29 3 12 3 12 18 30 18 30 3 10 3 10 18 31 18 31 17 32 17 32 16 32 16 32 -179.9995 -57.833 57.8364 -0.0123 122.1541 -122.1765 -0.0106 179.9927 -179.9974 0.0059 179.9984 58.6467 -58.6516 58.5361 -62.8156 179.8861 -58.5388 -179.8904 62.8113 179.9834 58.0859 -58.1197 -57.9621 -179.8596 63.9348 57.9294 -63.9681 179.8263 60.2444 179.9997 -60.2454 -177.7015 -57.9462 61.8087 -61.8082 57.9471 177.702 0.0091 -179.9919 -179.9941 0.0049 -0.0046 179.9952 179.9987 -0.0015 0.0047 -179.996 -179.9972 0.0021 179.9925 -0.0066 -0.0057 179.9953 -0.0011 179.9992 179.997 -0.0026 179.9975 -0.001 -0.0018 179.9997 -0.0013 179.999 179.998 -0.0017 0.0008 179.9992 -179.999 -0.0006 -0.0006 179.9992 179.9991 -0.0011 -0.0004 179.9995 179.9993 -0.0008 0.0014 -179.9985 -179.9984 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8497 LenP2D= 27268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.43D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00325 0.00422 0.00541 0.00719 0.00956 0.01165 0.01434 0.01517 0.01659 0.01780 0.01825 0.01953 0.02077 0.02088 0.02095 0.02106 0.02111 0.02119 0.02124 0.03524 0.03581 0.04325 0.04500 0.04799 0.04827 0.05453 0.05525 0.05559 0.08159 0.08332 0.08913 0.12078 0.12201 0.12499 0.15456 0.15920 0.16000 0.16000 0.16000 0.16001 0.16003 0.16070 0.17809 0.21755 0.21902 0.21999 0.22265 0.22585 0.23059 0.24084 0.24532 0.25000 0.25001 0.25089 0.25128 0.27557 0.28987 0.29338 0.29502 0.30159 0.30885 0.31861 0.31879 0.32750 0.32751 0.32753 0.32794 0.33387 0.34051 0.34095 0.34112 0.34179 0.34346 0.34715 0.34794 0.35099 0.36005 0.40177 0.41607 0.44118 0.44641 0.45350 0.45817 0.45906 0.46549 0.51082 0.57716 0.82302 0.98281 RFO step: Lambda=-1.31935638D-07. 1 2 0.00033658 0.00000035 0.00000040 0.00000032 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.45244 2.40187 2.41204 2.79869 2.59037 1.94058 2.91287 2.92062 2.09712 2.09691 2.08903 2.08855 2.91664 2.09474 2.09473 2.85824 2.64867 2.68685 2.81205 2.67875 2.84696 2.66907 2.74930 2.09031 2.08793 2.09022 2.66352 2.06825 2.66851 2.06786 2.67792 2.06908 2.06976 2.26693 2.01965 1.99657 1.95151 1.91464 1.91423 1.90607 1.90702 1.86847 1.90833 1.92041 1.92128 1.92941 1.92954 1.85446 1.96503 1.90682 1.90654 1.91294 1.91251 1.85683 2.09439 2.12201 2.06679 2.11395 2.09336 2.07588 2.11670 2.09020 2.07628 2.10354 2.12244 2.05720 2.05855 2.03156 2.19307 2.10774 2.15679 2.01865 1.93891 1.94152 1.93911 1.88095 1.87984 1.88082 2.09573 2.06748 2.11998 2.09626 2.06030 2.12662 2.09284 2.09526 2.09509 2.09799 2.09194 2.09326 -3.13824 -1.01605 1.02204 -0.00599 2.11619 -2.12890 -0.00980 3.13241 3.14104 0.00007 3.13166 1.01491 -1.03361 1.01430 -1.10245 3.13222 -1.03325 3.13318 1.08467 3.13905 1.00941 -1.01523 -1.02183 3.13171 1.10707 1.01661 -1.11303 -3.13767 1.04591 3.14132 -1.04649 -3.11110 -1.01569 1.07969 -1.07961 1.01580 3.11118 -0.00144 3.14053 3.13955 -0.00167 -0.00006 -3.13968 -3.14104 0.00252 0.00148 -3.14023 -3.14087 0.00060 -3.14147 -0.00026 0.00088 -3.14109 -0.00045 3.14149 3.14040 -0.00084 -3.14093 -0.00078 0.00078 3.14093 -0.00026 3.14146 3.14121 -0.00025 -0.00085 -3.14096 3.13880 -0.00131 -0.00004 -3.14139 3.14119 -0.00016 -0.00023 3.14149 3.14123 -0.00024 0.00038 -3.14134 -3.14145 0.00001 0.00008 -0.00005 -0.00011 0.00004 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00007 -0.00003 0.00005 0.00002 0.00002 0.00002 0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -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 0.00001 0.00003 0.00005 0.00002 0.00001 0.00006 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00009 -0.00006 -0.00003 -0.00004 -0.00002 -0.00008 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00003 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00008 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 -0.00009 -0.00003 -0.00002 -0.00003 0.00003 0.00008 -0.00003 0.00002 -0.00003 -0.00008 -0.00001 -0.00004 -0.00009 -0.00002 -0.00003 -0.00008 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00004 0.00005 0.00002 0.00004 0.00005 0.00002 0.00003 0.00005 0.00005 0.00009 -0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00007 -0.00009 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00009 0.00009 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00008 -0.00017 0.00004 -0.00020 -0.00002 -0.00015 -0.00002 0.00003 0.00005 -0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00022 0.00011 0.00006 0.00011 0.00008 0.00036 -0.00007 0.00010 0.00007 0.00007 0.00006 0.00005 0.00001 0.00010 -0.00001 0.00007 0.00003 0.00002 -0.00008 0.00006 0.00002 0.00002 0.00005 0.00004 0.00000 -0.00002 -0.00010 0.00003 -0.00009 -0.00005 0.00006 0.00002 0.00002 0.00011 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00005 0.00005 -0.00010 0.00022 -0.00007 -0.00015 -0.00008 0.00008 0.00000 -0.00008 0.00020 -0.00012 -0.00009 -0.00017 0.00026 0.00000 0.00018 -0.00018 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00069 0.00073 0.00068 0.00037 0.00040 0.00035 -0.00073 -0.00026 -0.00041 0.00006 0.00023 0.00029 0.00021 0.00019 0.00024 0.00016 0.00025 0.00031 0.00023 -0.00008 -0.00012 -0.00005 0.00000 -0.00004 0.00003 -0.00013 -0.00017 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0.00018 -0.00011 -0.00012 -0.00009 0.00021 0.00001 0.00015 -0.00016 0.00000 0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00060 0.00065 0.00058 0.00033 0.00038 0.00032 -0.00070 -0.00018 -0.00044 0.00008 0.00020 0.00020 0.00020 0.00015 0.00015 0.00014 0.00023 0.00023 0.00022 -0.00007 -0.00010 -0.00003 0.00000 -0.00003 0.00004 -0.00011 -0.00014 -0.00007 -0.00023 -0.00025 -0.00026 -0.00019 -0.00022 -0.00022 -0.00027 -0.00029 -0.00030 0.00143 0.00029 0.00093 -0.00021 0.00011 0.00019 0.00062 0.00070 -0.00070 -0.00036 -0.00044 -0.00010 -0.00091 0.00024 -0.00117 -0.00002 0.00007 -0.00004 0.00032 0.00021 -0.00179 0.00107 -0.00213 0.00074 0.00007 -0.00006 0.00040 0.00027 0.00193 -0.00103 0.00185 -0.00111 -0.00002 -0.00004 0.00010 0.00007 -0.00002 -0.00006 0.00012 0.00008 -0.00001 0.00003 0.00002 0.00006 3.45264 2.40180 2.41189 2.79877 2.59019 1.94057 2.91278 2.92064 2.09714 2.09695 2.08900 2.08853 2.91662 2.09476 2.09475 2.85838 2.64871 2.68688 2.81211 2.67880 2.84723 2.66900 2.74937 2.09036 2.08799 2.09026 2.66356 2.06826 2.66859 2.06786 2.67797 2.06910 2.06978 2.26687 2.01972 1.99656 1.95158 1.91467 1.91424 1.90606 1.90700 1.86839 1.90843 1.92035 1.92124 1.92943 1.92953 1.85446 1.96516 1.90679 1.90652 1.91291 1.91248 1.85680 2.09443 2.12203 2.06673 2.11414 2.09331 2.07574 2.11664 2.09027 2.07628 2.10347 2.12261 2.05710 2.05843 2.03147 2.19328 2.10776 2.15695 2.01848 1.93892 1.94155 1.93911 1.88091 1.87985 1.88080 2.09574 2.06751 2.11994 2.09625 2.06033 2.12661 2.09284 2.09525 2.09509 2.09797 2.09197 2.09325 -3.13764 -1.01540 1.02262 -0.00566 2.11658 -2.12859 -0.01051 3.13223 3.14060 0.00015 3.13186 1.01511 -1.03341 1.01445 -1.10230 3.13236 -1.03303 3.13341 1.08489 3.13898 1.00931 -1.01526 -1.02182 3.13168 1.10712 1.01651 -1.11317 -3.13774 1.04568 3.14107 -1.04674 -3.11129 -1.01591 1.07947 -1.07988 1.01550 3.11088 -0.00002 3.14081 3.14047 -0.00188 0.00005 -3.13949 -3.14042 0.00322 0.00079 -3.14059 -3.14131 0.00050 3.14081 -0.00001 -0.00029 -3.14111 -0.00038 3.14145 3.14072 -0.00063 3.14046 0.00030 -0.00135 -3.14152 -0.00019 3.14140 -3.14157 0.00002 0.00108 3.14120 3.14065 -0.00242 -0.00006 -3.14143 3.14129 -0.00009 -0.00024 3.14143 3.14135 -0.00016 0.00037 -3.14131 -3.14144 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000019 0.002045 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.562093e-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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 12 14 14 14 15 15 16 16 17 17 18 12 11 13 6 8 25 6 7 19 20 21 22 14 23 24 11 12 10 11 15 13 16 13 26 27 28 17 29 18 30 18 31 32 1.827 1.271 1.2764 1.481 1.3708 1.0269 1.5414 1.5455 1.1097 1.1096 1.1055 1.1052 1.5434 1.1085 1.1085 1.5125 1.4016 1.4218 1.4881 1.4175 1.5065 1.4124 1.4549 1.1061 1.1049 1.1061 1.4095 1.0945 1.4121 1.0943 1.4171 1.0949 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 6 8 6 6 6 7 7 19 4 4 4 5 5 21 5 5 5 14 14 23 4 4 11 10 10 11 9 9 13 2 2 8 1 1 8 3 3 10 7 7 7 26 26 27 9 9 17 10 10 18 15 15 18 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 25 25 7 19 20 19 20 20 5 21 22 21 22 22 14 23 24 23 24 24 11 12 12 11 15 15 13 16 16 8 9 9 8 13 13 10 12 12 26 27 28 27 28 28 17 29 29 18 30 30 18 31 31 17 32 32 129.8856 115.7173 114.3952 111.8132 109.7009 109.6774 109.2099 109.2642 107.0554 109.3395 110.0315 110.0814 110.5468 110.5546 106.2528 112.5878 109.2527 109.2369 109.6034 109.579 106.3888 119.9996 121.5819 118.4185 121.1206 119.9405 118.9389 121.2783 119.7595 118.9622 120.5242 121.6067 117.8691 117.9464 116.4001 125.6535 120.7648 123.5752 115.6599 111.0915 111.2408 111.1026 107.7704 107.7067 107.7633 120.0765 118.4577 121.4658 120.1071 118.0466 121.8464 119.9107 120.0494 120.04 120.2057 119.8596 119.9347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 25 25 25 6 6 25 25 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 4 4 12 12 4 4 11 11 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 13 13 1 1 8 8 9 9 29 29 10 10 30 30 15 15 31 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 5 21 22 5 21 22 11 12 11 12 4 21 22 4 21 22 4 21 22 14 23 24 14 23 24 14 23 24 26 27 28 26 27 28 26 27 28 2 9 2 9 1 13 1 13 13 16 13 16 2 8 2 8 17 29 17 29 3 12 3 12 18 30 18 30 3 10 3 10 18 31 18 31 17 32 17 32 16 32 16 -179.8077 -58.2153 58.5584 -0.3433 121.249 -121.9772 -0.5616 179.474 179.9683 0.0039 179.4307 58.15 -59.2214 58.1151 -63.1656 179.4629 -59.2011 179.5182 62.1468 179.8544 57.8349 -58.1685 -58.5464 179.434 63.4307 58.2477 -63.7719 -179.7752 59.9261 179.9842 -59.9592 -178.2529 -58.1948 61.8618 -61.8573 58.2009 178.2575 -0.0827 179.9389 179.8828 -0.0956 -0.0035 -179.8905 -179.9685 0.1446 0.0849 -179.9219 -179.9588 0.0344 180.0072 -0.0146 0.0505 -179.9713 -0.0258 179.9944 179.9315 -0.0484 180.0378 -0.0445 0.0445 -180.0378 -0.0151 179.9925 -180.0217 -0.0141 -0.0485 180.0364 179.84 -0.0751 -0.0022 -179.9884 179.977 -0.0092 -0.013 179.9943 179.9791 -0.0136 0.0217 -179.9856 -179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.075073 0.000000 2.874265 5.389318 0.000000 2.987636 2.818401 4.752790 0.000000 5.063630 4.127243 7.205128 2.473017 0.000000 4.463566 2.614366 6.119413 1.486900 1.533266 0.000000 6.578218 4.716874 8.579371 3.832261 1.535701 2.520841 0.000000 2.687344 2.388482 3.619037 1.366710 3.786863 2.525549 5.031632 0.000000 4.581039 2.365591 3.631611 3.816840 5.937032 4.436796 6.850065 2.570822 0.000000 4.055209 3.629490 2.370293 4.290324 6.661361 5.261948 7.768287 2.923812 1.405328 0.000000 4.101833 1.213027 4.176388 2.498165 4.464179 2.954550 5.371780 1.529010 1.484892 2.524442 0.000000 1.712871 3.598759 2.356755 2.396039 4.853343 3.785728 6.224485 1.373367 2.871032 2.515055 2.500785 0.000000 2.663601 4.175970 1.213376 3.766818 6.239789 5.044850 7.544199 2.519424 2.535907 1.506943 2.963084 1.461129 0.000000 7.454863 6.225059 9.727939 5.002865 2.530031 3.882778 1.525946 6.301990 8.297502 9.135691 6.812951 7.380181 8.769391 0.000000 5.983126 2.807486 4.797991 4.975389 6.835029 5.301864 7.523889 3.853215 1.402142 2.429152 2.481243 4.273035 3.818582 9.028332 0.000000 5.165894 4.790455 2.811936 5.686967 8.050984 6.632674 9.125254 4.320333 2.426155 1.396847 3.798749 3.793817 2.502525 10.513036 2.800002 0.000000 6.784073 4.206067 5.028111 6.221516 8.197640 6.667001 8.921283 4.997451 2.426662 2.801319 3.772828 5.130442 4.308087 10.422798 1.399591 2.424174 0.000000 6.440398 5.020302 4.212124 6.518479 8.730925 7.236688 9.637776 5.184344 2.800235 2.423828 4.284726 4.938829 3.795866 11.095306 2.421956 1.401157 1.396497 0.000000 4.922528 4.693696 7.235561 2.723966 1.108558 2.185095 2.174403 4.037813 6.315293 6.915432 4.890183 4.941575 6.355549 2.758885 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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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 0.74381 1.22405 0.97446 1.00956 1.08907 0.92206 1.80044 1.78719 1.80130 0.22698 0.22802 0.22763 0.89990 0.73170 0.90311 0.85870 0.59911 0.93557 1.13243 0.85919 0.97236 0.85304 1.27791 1.15969 0.97127 0.32817 0.26734 0.34201 1.13244 0.85921 0.97349 0.84195 1.26133 1.16056 0.98390 0.35053 0.26032 0.34079 1.15911 0.83116 0.81842 0.74594 0.95891 0.99485 1.15893 0.10604 0.19173 0.44845 1.17427 0.81419 0.72138 0.63790 0.86240 0.88705 0.91977 0.05921 0.16203 0.19448 1.17434 0.81419 0.73398 0.63645 0.83363 0.83582 0.94997 0.02923 0.06472 0.22458 1.17428 0.81429 0.72461 0.60086 0.86236 0.87909 0.92122 0.03921 0.13638 0.18889 1.17435 0.81384 0.76426 0.27388 0.85624 0.92794 0.80074 -0.07102 -0.28725 0.15454 1.17428 0.81370 0.75184 0.46498 0.90351 0.93254 0.80312 -0.20350 -0.17865 0.21044 1.17434 0.81369 0.75651 0.47253 0.93600 0.90701 0.77442 -0.10437 -0.20644 0.19320 1.17451 0.81361 0.79104 0.36336 0.93597 0.86927 0.70971 0.13037 0.16945 0.17146 1.17422 0.81379 0.72656 0.77709 0.91685 0.81470 0.90961 0.34882 -0.02783 0.28279 1.17443 0.81372 0.78586 0.25155 0.91485 0.88987 0.74057 0.14896 0.07731 0.16106 1.17422 0.81435 0.72597 0.67669 0.87768 0.91926 0.92398 0.14180 0.22050 0.22632 1.17436 0.81396 0.75536 0.55038 0.94067 0.93804 0.74426 0.08760 0.16431 0.21357 1.17435 0.81396 0.75492 0.55237 0.93259 0.94597 0.74783 0.09231 0.15070 0.21182 1.17438 0.81410 0.75616 0.52393 0.92679 0.93577 0.75887 0.00176 0.11469 0.23021 1.17441 0.81409 0.75870 0.52530 0.95360 0.91437 0.74550 0.15642 -0.03733 0.22007 0.51278 0.28082 0.51278 0.28082 0.50721 0.25946 0.50720 0.25948 0.51342 0.28444 0.51342 0.28442 0.48966 0.19172 0.51452 0.27133 0.51453 0.26133 0.51452 0.27133 0.51202 0.20227 0.50956 0.19892 0.51756 0.24030 0.51723 0.23996 -2.4351 -3.1156 0.7268 4.0205 -92.3526 -122.0047 -113.9530 -13.5881 2.9786 1.9404 17.0841 -12.5679 -4.5162 -13.5881 2.9786 1.9404 80.7318 -111.7562 6.4667 5.0846 -58.3127 11.0859 9.8748 -22.3554 13.9294 1.0112 -6259.8327 -2025.2610 -240.9235 -138.1071 45.2458 -188.2448 217.8476 17.0932 211.8263 -1436.8073 -1197.4621 -374.2132 57.3053 48.3952 -9.1216 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 0 249.60829999999987 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195081 0.000000 3.027791 5.520427 0.000000 3.008960 2.844939 4.828078 0.000000 4.906281 4.299382 7.230986 2.466038 0.000000 4.447213 2.765409 6.238991 1.481000 1.541423 0.000000 6.448304 4.982602 8.673727 3.848872 1.545525 2.556380 0.000000 2.775315 2.419918 3.703663 1.370766 3.810645 2.583796 5.109617 0.000000 4.703070 2.410874 3.706938 3.825619 6.043196 4.565302 7.064996 2.570273 0.000000 4.182138 3.692572 2.422004 4.303170 6.721686 5.372079 7.927804 2.932411 1.421818 0.000000 4.187398 1.271015 4.249451 2.497997 4.576223 3.081627 5.577872 1.512518 1.488073 2.534356 0.000000 1.826952 3.660447 2.408269 2.419905 4.840762 3.841989 6.267023 1.401613 2.876353 2.506900 2.504006 0.000000 2.796077 4.244077 1.276396 3.785265 6.242901 5.120966 7.620656 2.541323 2.552550 1.506545 2.973138 1.454864 0.000000 7.256540 6.500442 9.768291 5.035707 2.569680 3.937939 1.543422 6.374531 8.501003 9.268560 7.014527 7.395112 8.808758 0.000000 6.120600 2.844499 4.879603 4.997903 6.994245 5.460374 7.814356 3.865799 1.417532 2.458213 2.503024 4.293837 3.847953 9.317180 0.000000 5.310930 4.861523 2.846771 5.715442 8.130925 6.762674 9.314787 4.344679 2.451537 1.412408 3.822797 3.800408 2.515021 10.672588 2.830374 0.000000 6.936828 4.253371 5.100270 6.252462 8.355096 6.830968 9.216443 5.019474 2.449206 2.833556 3.801094 5.153688 4.339924 10.712459 1.409474 2.452707 0.000000 6.592987 5.085182 4.258494 6.551681 8.854121 7.390126 9.888893 5.210351 2.826514 2.447428 4.314405 4.954291 3.817633 11.326943 2.446783 1.412116 1.417097 0.000000 4.692716 4.829601 7.185252 2.700139 1.109747 2.181935 2.179186 4.019147 6.362844 6.908523 4.952100 4.871305 6.291202 2.799622 7.395935 8.310500 8.717002 9.119049 0.000000 4.716852 4.821991 7.205071 2.708472 1.109638 2.181551 2.179810 4.028184 6.366666 6.918793 4.953147 4.887254 6.306988 2.798062 7.395515 8.321457 8.718930 9.126109 1.784706 0.000000 5.021009 2.530803 6.544348 2.130028 2.189555 1.105468 2.798447 2.921394 4.507401 5.446178 3.070809 4.227508 5.380378 4.240839 5.243468 6.786331 6.623262 7.289894 2.548115 3.103274 0.000000 5.029674 2.519173 6.553838 2.130466 2.189465 1.105215 2.806930 2.923972 4.508019 5.451103 3.068316 4.233872 5.387674 4.245034 5.241560 6.792100 6.623574 7.293610 3.103427 2.540978 1.768461 0.000000 6.871498 4.848864 8.912983 4.144143 2.178807 2.778094 1.108488 5.294291 7.032984 7.988970 5.573314 6.522092 7.811035 2.181494 7.666561 9.344358 9.068674 9.824004 3.093150 2.531563 3.111120 2.571318 0.000000 6.854341 4.860170 8.897655 4.139626 2.178596 2.780503 1.108481 5.288896 7.032303 7.982136 5.575151 6.510920 7.799427 2.181173 7.670446 9.336795 9.070208 9.820259 2.528252 3.093414 2.564540 3.128477 1.775067 0.000000 2.435026 3.865454 4.838408 1.026912 2.493890 2.137242 4.025467 2.023944 4.593721 4.821049 3.398373 2.542165 3.996586 4.953821 5.859828 6.209192 7.042841 7.189855 2.464558 2.482765 2.871564 2.875539 4.464816 4.454431 0.000000 7.157917 6.897524 9.778881 5.196574 2.837634 4.267477 2.198738 6.543534 8.770829 9.447069 7.304402 7.458988 8.886847 1.106146 9.659442 10.852143 11.034850 11.575530 2.614138 3.163419 4.471751 4.813389 3.108325 2.547303 4.982762 0.000000 8.325571 7.123091 10.762680 5.974271 3.531849 4.750690 2.199669 7.277076 9.260104 10.122307 7.774167 8.370412 9.759441 1.104884 9.966390 11.512530 11.373650 12.081561 3.813546 3.812841 4.920843 4.928095 2.525772 2.525430 5.984816 1.786153 0.000000 7.174790 6.890002 9.793362 5.200598 2.838042 4.266289 2.198840 6.548372 8.771893 9.453384 7.303484 7.469235 8.897562 1.106097 9.656870 10.859210 11.034127 11.579269 3.167102 2.612974 4.808567 4.469504 2.547846 3.108146 4.992446 1.786408 1.786032 0.000000 6.710023 2.496144 5.833559 5.100039 6.794936 5.258232 7.416597 4.182992 2.164676 3.439545 2.680755 4.904847 4.715195 8.951209 1.094471 3.924564 2.189739 3.449041 7.281349 7.275978 4.932802 4.926990 7.186605 7.196067 6.054956 9.359887 9.500839 9.353096 0.000000 5.346430 5.811561 2.483602 6.293801 8.753050 7.472773 10.026691 4.944394 3.430912 2.155392 4.687643 4.117654 2.679707 11.318778 3.924305 1.094266 3.456001 2.195940 8.857035 8.871399 7.563975 7.571623 10.110026 10.099201 6.641232 11.442596 12.210546 11.452718 5.018259 0.000000 8.016665 4.913788 6.171638 7.167753 9.147475 7.608278 9.891664 5.994216 3.441965 3.928459 4.676776 6.221523 5.434785 11.413965 2.175084 3.443882 1.094909 2.181847 9.552825 9.552400 7.328253 7.327232 9.681141 9.685303 8.007412 11.777377 12.005686 11.774486 2.529088 4.364283 0.000000 7.485786 6.158097 4.912636 7.627743 9.945741 8.485047 10.983504 6.277216 3.921784 3.438533 5.409655 5.928454 4.689721 12.422063 3.438446 2.175722 2.181013 1.095270 10.197435 10.205308 8.376001 8.380406 10.910434 10.905889 8.236780 12.664952 13.175445 12.669438 4.357106 2.534889 2.511767 0.000000 0.6252781 0.1998432 0.1520239 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= 204 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8434 LenP2D= 26988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.46D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1205.73014937253 -1205.30363830137 0.426511071157 -1205.58973761022 -0.286099308848 -1204.17475889914 1.414978711083 -1206.02008757931 -1.845328680174 -1206.03475248387 -0.014664904555 -1206.07559249935 -0.040840015478 -1206.08138750786 -0.005795008510 -1206.08201104309 -0.000623535239 -1206.08216370791 -0.000152664815 -1206.08217289134 -0.000009183431 -1206.08217444309 -0.000001551752 -1206.08235988990 -0.000185446811 -1206.08236002412 -0.000000134216 -1206.08235995100 0.000000073122 -1206.08236014618 -0.000000195181 -1206.08236015840 -0.000000012222 -1206.08236015988 -0.000000001479 -1206.08236016022 -0.000000000342 -1206.08236016028 -0.000000000055 -1206.08236016028 -0.000000000003 -1206.08236016 21 1.202070855388e+03 -5.552287910996e+03 1.783890663143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58026971e-01 -1.22575911e+00 2.85955179e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026461207 0.045899213 -0.010483560 -0.038649649 -0.066497626 0.015431764 0.048393827 0.069951949 -0.016278872 -0.006341883 -0.016773540 0.003882408 0.002833630 -0.000029242 0.000036839 0.000166940 -0.000048189 0.000008644 0.000674330 -0.002015432 0.000397326 -0.002457916 -0.011866060 0.002754737 -0.005306429 -0.000802529 0.000240893 -0.005969252 0.008487307 -0.001927375 0.034845490 0.065928836 -0.015280330 0.029655944 -0.021706823 0.004872096 -0.038293340 -0.069429655 0.016122414 -0.006145103 -0.003218080 0.000784716 -0.003045265 -0.010954204 0.002543353 0.010265842 0.008130532 -0.001917733 -0.000149535 -0.012592297 0.002899333 0.011456334 0.004481706 -0.001089723 0.000673526 -0.000990326 -0.001630296 0.000653929 -0.000230096 0.001902132 -0.003679654 0.005730971 0.004662554 -0.003678391 0.003073540 -0.006654014 0.000724669 0.000927040 0.000218403 0.000703432 0.000752830 -0.000610753 0.002582193 0.003413425 -0.000798104 -0.000338043 0.002266310 -0.006097616 -0.004098941 -0.004172478 0.000971417 -0.000252762 0.004710922 0.004497551 -0.001385926 0.000520454 -0.000118143 -0.002008846 0.000307314 -0.000065558 0.001599782 -0.002882151 0.000652808 0.003032275 -0.000373624 0.000072688 0.069951949 0.018235179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.10155522912 -1206.10179643953 -0.000241210414 -1206.10177222635 0.000024213180 -1206.10180048047 -0.000028254118 -1206.10180038743 0.000000093034 -1206.10199135674 -0.000190969304 -1206.10198830519 0.000003051546 -1206.10199166338 -0.000003358192 -1206.10199163176 0.000000031620 -1206.10199169229 -0.000000060525 -1206.10199170329 -0.000000010999 -1206.10199170376 -0.000000000469 -1206.10199170380 -0.000000000044 -1206.10199170383 -0.000000000029 -1206.10199170 14 1.201113600824e+03 -5.512281756271e+03 1.764409580241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714515 -18.780872 -18.749971 -14.053006 -10.019739 -9.993437 -9.991112 -9.968220 -9.946075 -9.940677 -9.939547 -9.931522 -9.929765 -9.929258 -9.924401 -9.912676 -9.906891 -9.892267 -9.193180 -7.018739 -7.005236 -7.005109 -0.977240 -0.943231 -0.891114 -0.809489 -0.794896 -0.747126 -0.731660 -0.704770 -0.694682 -0.661860 -0.631242 -0.598906 -0.580277 -0.570850 -0.539705 -0.530082 -0.507374 -0.489527 -0.457120 -0.445820 -0.437823 -0.430687 -0.413329 -0.411011 -0.399180 -0.394570 -0.389128 -0.386371 -0.378028 -0.362488 -0.361574 -0.352677 -0.349160 -0.336494 -0.329897 -0.320588 -0.311639 -0.308806 -0.305696 -0.296011 -0.283027 -0.279612 -0.252624 -0.246171 -0.231957 -0.207857 -0.199810 -0.144601 -0.077281 -0.052677 -0.025120 -0.009254 0.034478 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2.876948 2.975556 3.159135 3.027055 3.568138 5.167212 5.232927 16.516397 16.579509 16.508815 34.875252 57.417751 57.410054 57.413433 57.407348 57.403154 57.409786 57.409929 57.392414 57.391112 57.372979 57.396320 57.402077 57.387550 57.381696 80.069929 105.844667 105.840770 561.968942 1.201113600824D+03 PT1839.500S 2018-02-20T01:21:22.000+01:00 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.037334 -0.163408 -0.164541 -0.413541 -0.432682 -0.296918 -0.341185 0.592479 0.327752 0.283116 -0.128757 -0.736596 0.041829 -0.700750 -0.382526 -0.376828 -0.236667 -0.225125 0.206400 0.206400 0.233331 0.233324 0.202145 0.202155 0.318622 0.214152 0.224145 0.214154 0.285715 0.291526 0.242136 0.242810 0.00000 -9.99344 -9.99111 -9.96822 -9.94607 -9.94068 -9.93955 -9.93152 -9.92977 -9.92926 -9.92440 -9.91268 -9.90689 -9.89227 -9.19318 -7.01874 -7.00524 -7.00511 -0.97724 -0.94323 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97485 1.00987 1.09024 0.92893 1.79812 1.78752 1.80157 0.22749 0.22853 0.22791 0.86624 0.72875 0.90290 0.85147 0.67083 0.95704 1.13254 0.85912 0.97600 0.87888 1.27564 1.12102 0.96480 0.36012 0.27944 0.35258 1.13256 0.85912 0.97829 0.86958 1.25925 1.11793 0.97751 0.37611 0.27617 0.35415 1.15913 0.83115 0.82021 0.74644 0.95644 1.00178 1.14783 0.09816 0.20081 0.43994 1.17429 0.81421 0.72173 0.63955 0.85546 0.88526 0.92101 0.05433 0.16218 0.19720 1.17433 0.81422 0.73582 0.62543 0.81890 0.84961 0.96080 0.03248 0.07459 0.22209 1.17430 0.81430 0.72411 0.60894 0.85270 0.87860 0.92170 0.04005 0.14015 0.18628 1.17439 0.81388 0.76546 0.29539 0.85444 0.92169 0.79539 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0.20013 0.50879 0.19469 0.51488 0.24462 0.51476 0.24408 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.020111 -0.200142 -0.200665 -0.401888 -0.425212 -0.308259 -0.341129 0.586138 0.341061 0.291526 -0.138558 -0.624019 0.007803 -0.686864 -0.377140 -0.373900 -0.232408 -0.221993 0.206665 0.207885 0.237623 0.238883 0.201195 0.201223 0.320479 0.211281 0.221820 0.211355 0.289166 0.296526 0.240504 0.241157 0.00000 -9.42862327e-01 -1.36525439e+00 3.17798393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3965 -3.4701 0.8078 4.2939 -88.8784 -124.7171 -114.6516 -13.3101 2.9194 2.5084 20.5373 -15.3014 -5.2359 -13.3101 2.9194 2.5084 82.6361 -108.0695 5.0603 7.2616 -60.8965 11.5298 8.9652 -20.6344 13.9828 0.3529 -6408.7870 -2028.4168 -243.1445 -90.0760 33.8866 -157.3250 222.8466 10.3776 212.1606 -1474.4434 -1246.3904 -372.9848 55.4060 48.2009 2.2377 0 -1206.1019917 6.017E-9 4.448E-5 15.2689791,-11.3762018,-3.8927772,-9.8957302,2.1705006,1.8649666 C01 [X(C14H14Cl1N1O2)] -0.9428623 -1.3652544 0.3177984 @ -0.000043623 0.000065723 -0.000013402 0.000003542 0.000048590 -0.000028845 -0.000054875 -0.000088890 0.000061896 0.000101033 0.000011068 0.000014023 0.000040568 -0.000048660 0.000002214 -0.000037924 -0.000017220 -0.000008470 -0.000025368 0.000028669 -0.000006545 -0.000102216 0.000015523 -0.000050235 -0.000003610 0.000089939 -0.000044532 0.000073717 -0.000083262 0.000058666 -0.000028824 -0.000108149 0.000097586 0.000023704 -0.000099212 0.000055790 0.000081481 0.000181861 -0.000155941 0.000017966 -0.000020788 0.000005323 -0.000020679 -0.000018070 0.000001567 -0.000049747 0.000043408 -0.000003693 0.000005051 -0.000012645 0.000006400 0.000027720 -0.000012623 0.000001585 -0.000001920 0.000003609 -0.000004644 -0.000002342 0.000009131 0.000003950 0.000002404 0.000010366 0.000006274 -0.000003721 0.000009867 -0.000008345 0.000001014 -0.000000077 0.000004677 0.000000186 -0.000005053 -0.000003137 0.000010421 0.000007715 0.000005665 -0.000003052 0.000005060 -0.000016934 -0.000018965 -0.000012107 -0.000000813 -0.000003869 0.000009580 0.000011627 0.000003428 -0.000004568 0.000002348 0.000000920 -0.000002461 0.000001235 0.000002232 -0.000005561 0.000003896 0.000005350 -0.000000764 0.000000811 249.60829999999987 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000260185 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29898.inp" -scrdir="/scratch/" chk=000260185-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 000260185 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000229 0.000062 0.034935 0.011418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.6566225726 216 500 216 69 69 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 32 32 32 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 0 249.60829999999987 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195080 0.000000 3.027790 5.520427 0.000000 3.008960 2.844939 4.828078 0.000000 4.906281 4.299381 7.230985 2.466037 0.000000 4.447212 2.765409 6.238991 1.481000 1.541423 0.000000 6.448304 4.982601 8.673726 3.848872 1.545526 2.556379 0.000000 2.775314 2.419918 3.703662 1.370766 3.810645 2.583796 5.109617 0.000000 4.703070 2.410874 3.706939 3.825619 6.043196 4.565302 7.064996 2.570273 0.000000 4.182137 3.692572 2.422004 4.303170 6.721686 5.372079 7.927803 2.932411 1.421818 0.000000 4.187398 1.271016 4.249451 2.497997 4.576223 3.081627 5.577871 1.512518 1.488073 2.534356 0.000000 1.826952 3.660447 2.408268 2.419905 4.840761 3.841989 6.267023 1.401613 2.876354 2.506900 2.504006 0.000000 2.796076 4.244077 1.276396 3.785265 6.242901 5.120966 7.620656 2.541323 2.552550 1.506545 2.973138 1.454865 0.000000 7.256541 6.500442 9.768291 5.035707 2.569681 3.937940 1.543422 6.374531 8.501003 9.268560 7.014527 7.395112 8.808759 0.000000 6.120599 2.844499 4.879604 4.997903 6.994244 5.460374 7.814355 3.865799 1.417532 2.458213 2.503024 4.293837 3.847953 9.317180 0.000000 5.310930 4.861524 2.846771 5.715442 8.130925 6.762674 9.314787 4.344679 2.451538 1.412409 3.822797 3.800409 2.515021 10.672588 2.830375 0.000000 6.936827 4.253371 5.100269 6.252461 8.355095 6.830968 9.216442 5.019473 2.449205 2.833555 3.801093 5.153688 4.339923 10.712459 1.409474 2.452706 0.000000 6.592987 5.085183 4.258494 6.551681 8.854121 7.390126 9.888892 5.210351 2.826514 2.447428 4.314405 4.954291 3.817633 11.326943 2.446783 1.412116 1.417096 0.000000 4.692716 4.829601 7.185252 2.700139 1.109748 2.181935 2.179186 4.019147 6.362845 6.908523 4.952101 4.871305 6.291203 2.799622 7.395935 8.310501 8.717002 9.119050 0.000000 4.716852 4.821991 7.205071 2.708472 1.109638 2.181551 2.179809 4.028184 6.366667 6.918793 4.953147 4.887254 6.306989 2.798062 7.395515 8.321458 8.718930 9.126109 1.784706 0.000000 5.021009 2.530803 6.544348 2.130028 2.189554 1.105467 2.798446 2.921395 4.507402 5.446178 3.070809 4.227509 5.380379 4.240838 5.243468 6.786331 6.623262 7.289894 2.548115 3.103274 0.000000 5.029673 2.519173 6.553838 2.130466 2.189464 1.105215 2.806929 2.923972 4.508019 5.451102 3.068316 4.233872 5.387674 4.245034 5.241560 6.792100 6.623574 7.293610 3.103427 2.540978 1.768460 0.000000 6.871498 4.848864 8.912983 4.144143 2.178807 2.778094 1.108488 5.294291 7.032985 7.988970 5.573315 6.522092 7.811035 2.181494 7.666561 9.344358 9.068674 9.824005 3.093150 2.531563 3.111120 2.571318 0.000000 6.854341 4.860169 8.897654 4.139626 2.178596 2.780503 1.108481 5.288896 7.032303 7.982135 5.575151 6.510920 7.799427 2.181173 7.670446 9.336796 9.070208 9.820259 2.528252 3.093414 2.564540 3.128477 1.775067 0.000000 2.435026 3.865454 4.838408 1.026913 2.493889 2.137242 4.025467 2.023944 4.593722 4.821049 3.398373 2.542165 3.996587 4.953822 5.859828 6.209193 7.042841 7.189856 2.464558 2.482765 2.871564 2.875538 4.464816 4.454431 0.000000 7.157918 6.897524 9.778881 5.196574 2.837635 4.267477 2.198738 6.543535 8.770829 9.447068 7.304402 7.458988 8.886847 1.106146 9.659442 10.852144 11.034850 11.575530 2.614138 3.163418 4.471750 4.813388 3.108324 2.547303 4.982762 0.000000 8.325571 7.123091 10.762680 5.974272 3.531850 4.750691 2.199670 7.277077 9.260104 10.122307 7.774167 8.370413 9.759442 1.104884 9.966390 11.512530 11.373650 12.081562 3.813546 3.812841 4.920843 4.928095 2.525772 2.525430 5.984816 1.786153 0.000000 7.174790 6.890001 9.793361 5.200598 2.838043 4.266289 2.198841 6.548373 8.771893 9.453384 7.303484 7.469235 8.897563 1.106097 9.656870 10.859211 11.034127 11.579269 3.167101 2.612973 4.808566 4.469504 2.547845 3.108146 4.992446 1.786407 1.786033 0.000000 6.710022 2.496145 5.833558 5.100039 6.794936 5.258233 7.416596 4.182992 2.164675 3.439544 2.680755 4.904847 4.715194 8.951209 1.094470 3.924564 2.189738 3.449040 7.281350 7.275979 4.932803 4.926991 7.186606 7.196068 6.054956 9.359887 9.500839 9.353096 0.000000 5.346430 5.811561 2.483602 6.293801 8.753049 7.472773 10.026690 4.944393 3.430912 2.155393 4.687643 4.117654 2.679707 11.318778 3.924306 1.094266 3.456000 2.195940 8.857035 8.871399 7.563975 7.571623 10.110026 10.099201 6.641232 11.442595 12.210546 11.452718 5.018258 0.000000 8.016665 4.913788 6.171638 7.167753 9.147475 7.608278 9.891663 5.994216 3.441964 3.928459 4.676776 6.221523 5.434785 11.413965 2.175084 3.443882 1.094909 2.181847 9.552825 9.552401 7.328253 7.327233 9.681142 9.685303 8.007412 11.777377 12.005686 11.774486 2.529087 4.364283 0.000000 7.485786 6.158098 4.912637 7.627743 9.945741 8.485048 10.983504 6.277217 3.921785 3.438534 5.409656 5.928455 4.689721 12.422064 3.438447 2.175723 2.181014 1.095271 10.197436 10.205309 8.376002 8.380406 10.910435 10.905890 8.236781 12.664953 13.175446 12.669439 4.357105 2.534890 2.511767 0.000000 C14H14ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:14,7,5,18,17,16,15,6,10,9,12,8,13,11,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClO1O1NCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;;s9;s2s8s9;s1s8;s3s10s12;s7;s9;s10;s15;s16s17;s5;s5;s6;s6;s7;s7;s4;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6252781 0.1998432 0.1520239 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= 9870 NPrTT= 49874 LenC2= 8434 LenP2D= 26988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.46D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1205.75149624290 -1205.15825167881 0.593244564092 -1205.67159681177 -0.513345132962 -1203.83232730012 1.839269511652 -1206.03823704201 -2.205909741894 -1205.99326943470 0.044967607314 -1206.09142970085 -0.098160266155 -1206.09894563196 -0.007515931112 -1206.10164184572 -0.002696213754 -1206.10197430208 -0.000332456364 -1206.10200178334 -0.000027481265 -1206.10200538506 -0.000003601719 -1206.10200646161 -0.000001076543 -1206.10193371628 0.000072745329 -1206.10193394606 -0.000000229780 -1206.10193353696 0.000000409100 -1206.10193396856 -0.000000431600 -1206.10193404249 -0.000000073937 -1206.10193404732 -0.000000004826 -1206.10193404758 -0.000000000261 -1206.10193404767 -0.000000000086 -1206.10193404764 0.000000000025 -1206.10193405 22 1.201113726645e+03 -5.512282005169e+03 1.764409721903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753441. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 1.20D+03 2.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 5.59D+02 3.50D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.52D+00 1.74D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 1.30D-03 3.03D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 2.01D-07 3.91D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 2.67D-11 4.57D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 4.14D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.230 -2.375 209.290 -0.415 0.162 83.543 598.373 -149.846 565.077 -1.807 1.270 133.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.500S 2018-02-20T01:29:49.000+01:00 -100.71451 -18.78087 -18.74996 -14.05300 -10.01974 -9.99344 -9.99112 -9.96822 -9.94607 -9.94068 -9.93955 -9.93152 -9.92977 -9.92926 -9.92440 -9.91267 -9.90689 -9.89226 -9.19318 -7.01873 -7.00523 -7.00511 -0.97724 -0.94323 -0.89112 -0.80949 -0.79490 -0.74713 -0.73166 -0.70477 -0.69468 -0.66186 -0.63124 -0.59891 -0.58028 -0.57085 -0.53971 -0.53008 -0.50738 -0.48953 -0.45712 -0.44582 -0.43782 -0.43069 -0.41333 -0.41101 -0.39918 -0.39457 -0.38913 -0.38637 -0.37803 -0.36249 -0.36157 -0.35267 -0.34916 -0.33649 -0.32990 -0.32059 -0.31164 -0.30881 -0.30569 -0.29601 -0.28303 -0.27961 -0.25262 -0.24617 -0.23195 -0.20785 -0.19981 -0.14460 -0.07728 -0.05268 -0.02512 -0.00925 0.03448 0.05352 0.07245 0.08498 0.09117 0.09887 0.11835 0.12184 0.12248 0.12860 0.13310 0.13736 0.13975 0.14632 0.16536 0.16820 0.17876 0.18203 0.18252 0.18890 0.19535 0.20013 0.21152 0.21861 0.22449 0.23445 0.23750 0.25361 0.25624 0.25904 0.26888 0.27230 0.27748 0.28678 0.29217 0.29354 0.29980 0.30387 0.31435 0.31852 0.32654 0.33201 0.33784 0.34964 0.35382 0.35455 0.35831 0.37076 0.37688 0.37992 0.38455 0.39720 0.40116 0.40887 0.41170 0.41758 0.43640 0.44276 0.45868 0.46995 0.47690 0.48315 0.49280 0.50385 0.51641 0.52396 0.54251 0.55502 0.56954 0.58073 0.59916 0.60720 0.61973 0.63701 0.64795 0.69115 0.69999 0.70787 0.71637 0.75142 0.76396 0.77183 0.82241 0.82386 0.83721 0.83989 0.85456 0.86553 0.89981 0.92280 0.92562 0.94959 0.96257 0.96968 0.97364 0.99156 1.01144 1.01686 1.03300 1.06326 1.06861 1.08538 1.10090 1.10259 1.11259 1.13168 1.13523 1.13677 1.15430 1.18246 1.19229 1.22998 1.26529 1.29075 1.33343 1.42065 1.45658 1.50247 1.65124 1.73929 5.87055 5.90653 5.93382 8.83841 22.22415 22.44679 22.49238 22.54146 22.56011 22.57207 22.58582 22.61577 22.63336 22.65207 22.67670 22.69876 22.72970 22.77052 31.50271 41.52635 41.56651 217.74261 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.020156 -0.200149 -0.200674 -0.401757 -0.425105 -0.308181 -0.341013 0.585820 0.341013 0.291515 -0.138358 -0.623936 0.007837 -0.686945 -0.377095 -0.373920 -0.232366 -0.222016 0.206619 0.207836 0.237602 0.238846 0.201161 0.201187 0.320444 0.211292 0.221836 0.211366 0.289129 0.296518 0.240487 0.241165 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 N C C C C C C C C C C C C C C -0.020156 -0.200149 -0.200674 -0.081314 -0.010650 0.168266 0.061335 0.585820 0.341013 0.291515 -0.138358 -0.623936 0.007837 -0.042451 -0.087966 -0.077403 0.008121 0.019150 0.00000 9.65208014e-01 -1.38652486e+00 3.64976938e-03 2.82229838e+02 -2.37499305e+00 2.09290255e+02 -4.15099064e-01 1.61684808e-01 8.35433453e+01 -24.2340 -5.7275 -5.4149 -0.0017 0.0016 0.0021 15.3518 24.1526 57.2513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2946 16.7331 57.2261 63.1702 73.3773 116.3861 131.5151 141.7207 176.7959 178.1103 190.2174 238.7994 243.8610 275.5029 285.2745 324.0898 360.6504 370.9204 415.7081 432.4625 432.9848 469.7881 502.0993 517.7222 578.6352 639.0584 655.1261 680.7931 702.3493 728.7097 731.7559 790.7865 797.2318 803.1844 847.6870 855.4337 898.0970 931.0247 934.3709 966.7686 994.8037 1013.1697 1022.6259 1033.7503 1073.8408 1077.7240 1084.0993 1118.9078 1144.2629 1159.1568 1172.2027 1217.4827 1234.9446 1259.3925 1270.2281 1274.5703 1288.5722 1297.0512 1327.6051 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