Gaussian 09 GINC-KIMIK2024 CBGUSER 000186430 EM64L-G09RevD.01 9-Oct-2017 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 215.5721999999999 0 1 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13640.inp" -scrdir="/scratch/" chk=000186430.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 000186430 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 6 26 9 7 9 19 9 10 23 7 8 16 17 18 20 21 22 11 12 13 24 14 25 15 27 15 28 1.7252 1.4465 0.9733 1.2197 1.4837 1.422 1.0258 1.4214 1.4287 1.0221 1.5443 1.5207 1.1149 1.1163 1.1146 1.0964 1.098 1.0981 1.4132 1.4081 1.3942 1.0876 1.3935 1.0975 1.3968 1.0905 1.3977 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 9 9 9 10 2 2 2 7 7 8 4 4 4 6 6 17 6 6 6 20 20 21 3 3 4 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 19 19 10 23 23 7 8 16 8 16 16 6 17 18 17 18 18 20 21 22 21 22 22 4 5 5 11 12 12 13 24 24 14 25 25 15 27 27 15 28 28 13 14 14 111.2842 116.345 112.234 118.8658 124.8645 118.8702 115.7241 103.4293 111.0994 106.7652 112.2222 111.3029 111.5986 111.797 109.8569 107.0306 110.0765 110.3277 107.623 111.902 111.7562 111.5707 107.2813 106.7339 107.3048 122.427 123.7227 113.7536 116.9365 122.6875 120.3674 119.7211 120.8794 119.3995 119.6545 120.4045 119.9407 119.1409 120.3715 120.4876 119.3392 120.2036 120.4572 119.0626 119.1608 121.7766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 9 9 9 19 19 19 7 7 19 19 10 10 23 23 9 9 23 23 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 5 5 12 12 5 5 11 11 10 10 24 24 10 10 25 25 11 11 27 27 12 12 28 28 2 2 2 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 16 6 17 18 6 17 18 3 5 3 5 3 4 3 4 11 12 11 12 4 17 18 4 17 18 4 17 18 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 1 14 1 14 1 13 1 13 -162.8305 -42.2396 79.6517 -85.2916 37.2222 153.7914 56.3752 178.889 -64.5418 -14.9657 168.4875 -154.0028 29.4504 -3.0521 173.4434 -174.2355 2.26 -175.7624 5.3037 -4.3308 176.7353 -57.5015 -179.8898 61.4806 -177.3264 60.2852 -58.3444 56.7924 -65.596 175.7744 66.9596 -53.3833 -173.5263 -177.7918 61.8653 -58.2777 -52.0716 -172.4146 67.4424 -178.7087 1.2231 0.2513 -179.8168 178.6897 -1.5398 -0.2087 179.5618 -0.1152 179.9316 179.952 -0.0012 0.0315 179.9825 -179.74 0.2109 179.9894 -0.0629 -0.0574 179.8902 -179.9469 0.1055 0.1023 -179.8454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6209 LenP2D= 20321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.95D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00315 0.00419 0.00480 0.00962 0.01223 0.01341 0.01358 0.01433 0.01771 0.01974 0.02040 0.02078 0.02116 0.02125 0.02139 0.02148 0.02153 0.04448 0.04494 0.05161 0.05345 0.05545 0.05618 0.05666 0.07791 0.09186 0.12584 0.15343 0.15898 0.15956 0.16000 0.16002 0.16004 0.16019 0.16036 0.16070 0.16297 0.17328 0.19575 0.20804 0.21806 0.22013 0.22507 0.23051 0.23600 0.24981 0.25013 0.25811 0.29352 0.30023 0.30692 0.32084 0.32162 0.32192 0.33627 0.33907 0.33977 0.34307 0.34542 0.34704 0.34838 0.35153 0.35755 0.39931 0.41059 0.41630 0.41958 0.42207 0.43450 0.44006 0.44597 0.45700 0.46213 0.49651 0.52768 0.55506 0.90115 RFO step: Lambda=-9.25035253D-08. 1 2 3 0.00145698 0.00000168 0.00000000 0.00000152 0.00000030 0.00000030 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 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 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 3.45415 2.81151 1.86965 2.40002 2.76606 2.62813 1.93243 2.66504 2.68063 1.93149 2.90500 2.90067 2.09915 2.08437 2.09481 2.09029 2.08751 2.08926 2.68905 2.68787 2.66333 2.07408 2.66662 2.06212 2.66027 2.06685 2.65892 2.06737 1.91192 2.12469 2.00923 2.14106 2.22981 2.04211 2.01106 1.81593 1.94608 1.90232 1.96247 1.90264 1.93035 1.93153 1.87805 1.92785 1.93499 1.89587 1.89543 1.94300 1.92645 1.93201 1.89030 1.87700 1.89339 2.14440 2.16421 1.97456 2.04937 2.15285 2.08097 2.11007 2.09624 2.07688 2.09148 2.08109 2.11061 2.07448 2.10278 2.10593 2.09220 2.09139 2.09959 2.08035 2.08565 2.11719 -3.11707 -0.99768 1.13830 -2.19228 -0.07569 1.99067 0.81537 2.93197 -1.28486 -0.01181 3.13437 -3.00927 0.13691 0.03573 -3.11051 -3.08268 0.05426 -3.13993 0.00277 -0.02116 3.12154 -0.93159 -3.01417 1.18763 -3.04003 1.16057 -0.92081 1.09601 -0.98657 -3.06796 1.11646 -0.98339 -3.07993 -3.13484 1.04850 -1.04804 -1.00332 -3.10317 1.08348 -3.13978 0.00178 0.00075 -3.14087 3.13858 -0.00717 -0.00189 3.13555 0.00084 -3.14087 -3.14072 0.00075 0.00143 3.14135 -3.13594 0.00398 3.14099 -0.00132 -0.00048 3.14039 3.14106 0.00019 0.00114 -3.13972 0.00004 -0.00005 -0.00002 -0.00012 0.00001 0.00005 -0.00001 0.00002 0.00009 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00006 -0.00009 -0.00004 0.00005 0.00001 -0.00004 -0.00009 0.00029 0.00000 -0.00009 -0.00021 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 0.00015 -0.00003 0.00006 0.00002 -0.00011 -0.00007 -0.00004 -0.00007 0.00022 0.00000 0.00008 0.00001 -0.00009 0.00029 -0.00019 -0.00013 0.00004 -0.00004 -0.00003 0.00009 0.00007 0.00013 -0.00008 -0.00010 0.00021 -0.00028 0.00013 -0.00003 0.00018 0.00020 -0.00013 -0.00016 -0.00008 0.00005 -0.00006 0.00001 -0.00015 -0.00005 0.00019 -0.00010 -0.00001 0.00011 -0.00003 -0.00015 0.00019 -0.00019 0.00010 0.00008 -0.00023 0.00016 0.00006 -0.00016 -0.00019 0.00036 0.00140 0.00130 0.00138 0.00026 0.00054 0.00059 0.00111 0.00139 0.00144 0.00024 -0.00028 -0.00068 -0.00120 -0.00045 0.00008 -0.00122 -0.00070 0.00011 0.00007 0.00088 0.00084 -0.00047 -0.00059 -0.00070 -0.00042 -0.00054 -0.00065 -0.00054 -0.00066 -0.00077 -0.00139 -0.00133 -0.00148 -0.00155 -0.00149 -0.00164 -0.00141 -0.00135 -0.00150 0.00004 0.00008 0.00008 0.00012 0.00000 -0.00004 -0.00004 -0.00008 -0.00006 -0.00001 -0.00010 -0.00005 -0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00005 -0.00006 0.00005 0.00005 0.00001 0.00002 0.00004 -0.00009 0.00002 -0.00009 -0.00002 0.00007 -0.00001 0.00010 0.00002 -0.00002 0.00009 0.00009 -0.00002 -0.00006 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00002 0.00001 0.00009 0.00000 0.00007 0.00005 0.00003 -0.00008 0.00003 0.00008 0.00000 0.00009 -0.00007 -0.00012 0.00005 -0.00006 0.00008 0.00003 0.00001 -0.00011 0.00006 0.00006 -0.00003 -0.00010 -0.00002 0.00003 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00004 0.00006 0.00001 -0.00007 0.00005 0.00003 -0.00008 0.00009 0.00025 0.00015 -0.00122 -0.00119 -0.00131 0.00010 0.00013 0.00001 -0.00002 0.00009 -0.00143 -0.00132 -0.00034 -0.00045 -0.00047 -0.00058 0.00000 0.00003 0.00012 0.00015 -0.00018 -0.00016 -0.00005 -0.00034 -0.00031 -0.00021 -0.00020 -0.00017 -0.00007 -0.00086 -0.00081 -0.00087 -0.00072 -0.00067 -0.00073 -0.00083 -0.00078 -0.00084 -0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00015 0.00002 0.00017 0.00006 0.00002 -0.00001 -0.00004 0.00002 0.00004 -0.00014 -0.00011 -0.00008 -0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00030 -0.00015 -0.00008 -0.00013 0.00003 0.00008 -0.00005 0.00001 0.00031 -0.00002 -0.00001 -0.00011 -0.00001 -0.00003 0.00002 0.00006 0.00001 -0.00001 -0.00003 -0.00007 0.00013 -0.00003 0.00006 0.00001 -0.00009 -0.00004 0.00001 -0.00005 0.00023 0.00009 0.00008 0.00009 -0.00004 0.00032 -0.00027 -0.00011 0.00012 -0.00004 0.00005 0.00002 -0.00005 0.00018 -0.00015 -0.00003 0.00024 -0.00027 0.00002 0.00002 0.00024 0.00017 -0.00023 -0.00018 -0.00005 -0.00001 -0.00001 0.00002 -0.00017 -0.00004 0.00021 -0.00011 0.00003 0.00008 -0.00007 -0.00011 0.00018 -0.00015 0.00010 0.00004 -0.00017 0.00017 0.00000 -0.00012 -0.00016 0.00028 0.00149 0.00155 0.00153 -0.00096 -0.00065 -0.00072 0.00121 0.00152 0.00145 0.00022 -0.00019 -0.00212 -0.00252 -0.00079 -0.00038 -0.00169 -0.00128 0.00011 0.00010 0.00101 0.00099 -0.00065 -0.00074 -0.00075 -0.00076 -0.00085 -0.00085 -0.00074 -0.00084 -0.00084 -0.00225 -0.00214 -0.00235 -0.00227 -0.00216 -0.00237 -0.00224 -0.00213 -0.00234 0.00001 0.00011 0.00003 0.00013 -0.00001 0.00011 -0.00002 0.00009 0.00000 0.00001 -0.00010 -0.00009 -0.00001 0.00005 -0.00013 -0.00007 -0.00008 -0.00003 -0.00010 -0.00004 0.00009 0.00003 0.00003 -0.00003 3.45444 2.81136 1.86958 2.39989 2.76609 2.62821 1.93238 2.66505 2.68094 1.93146 2.90499 2.90056 2.09915 2.08434 2.09484 2.09035 2.08752 2.08925 2.68902 2.68780 2.66347 2.07405 2.66668 2.06214 2.66018 2.06681 2.65893 2.06732 1.91215 2.12478 2.00931 2.14115 2.22977 2.04243 2.01079 1.81583 1.94621 1.90228 1.96252 1.90266 1.93030 1.93171 1.87790 1.92782 1.93523 1.89560 1.89545 1.94303 1.92669 1.93218 1.89007 1.87682 1.89335 2.14440 2.16420 1.97458 2.04920 2.15281 2.08117 2.10996 2.09626 2.07696 2.09141 2.08098 2.11079 2.07433 2.10288 2.10598 2.09203 2.09156 2.09959 2.08023 2.08549 2.11746 -3.11558 -0.99613 1.13983 -2.19325 -0.07634 1.98994 0.81658 2.93349 -1.28341 -0.01159 3.13418 -3.01139 0.13439 0.03494 -3.11089 -3.08437 0.05299 -3.13981 0.00287 -0.02016 3.12253 -0.93224 -3.01492 1.18688 -3.04079 1.15972 -0.92167 1.09527 -0.98741 -3.06880 1.11420 -0.98553 -3.08227 -3.13712 1.04634 -1.05041 -1.00556 -3.10530 1.08114 -3.13977 0.00189 0.00078 -3.14074 3.13857 -0.00706 -0.00191 3.13565 0.00084 -3.14086 -3.14082 0.00066 0.00143 3.14141 -3.13606 0.00392 3.14091 -0.00136 -0.00058 3.14034 3.14114 0.00023 0.00117 -3.13975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000019 0.006556 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.030431e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 6 26 9 7 9 19 9 10 23 7 8 16 17 18 20 21 22 11 12 13 24 14 25 15 27 15 28 1.8279 1.4878 0.9894 1.27 1.4637 1.3907 1.0226 1.4103 1.4185 1.0221 1.5373 1.535 1.1108 1.103 1.1085 1.1061 1.1047 1.1056 1.423 1.4224 1.4094 1.0976 1.4111 1.0912 1.4078 1.0937 1.407 1.094 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 7 9 9 9 10 2 2 2 7 7 8 4 4 4 6 6 17 6 6 6 20 20 21 3 3 4 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 19 19 10 23 23 7 8 16 8 16 16 6 17 18 17 18 18 20 21 22 21 22 22 4 5 5 11 12 12 13 24 24 14 25 25 15 27 27 15 28 28 13 14 14 109.5452 121.7355 115.1201 122.6737 127.7587 117.0043 115.2251 104.0453 111.5024 108.9951 112.4411 109.0132 110.6007 110.6684 107.6043 110.4575 110.8666 108.6253 108.6002 111.3259 110.3776 110.6961 108.3063 107.544 108.4834 122.8652 124.0002 113.134 117.4204 123.349 119.2306 120.898 120.1055 118.9965 119.8328 119.2379 120.9289 118.8587 120.4802 120.6612 119.874 119.828 120.2979 119.1951 119.499 121.3059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 9 9 9 19 19 19 7 7 19 19 10 10 23 23 9 9 23 23 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 5 5 12 12 5 5 11 11 10 10 24 24 10 10 25 25 11 11 27 27 12 12 28 2 2 2 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 16 6 17 18 6 17 18 3 5 3 5 3 4 3 4 11 12 11 12 4 17 18 4 17 18 4 17 18 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 1 14 1 14 1 13 1 -178.5948 -57.1627 65.2195 -125.6085 -4.3367 114.0569 46.7175 167.9893 -73.6172 -0.6769 179.5861 -172.4186 7.8444 2.0474 -178.2191 -176.6246 3.1089 -179.9045 0.1589 -1.2125 178.851 -53.3762 -172.6995 68.046 -174.181 66.4958 -52.7587 62.7968 -56.5265 -175.781 63.9682 -56.3441 -176.4669 -179.6134 60.0744 -60.0485 -57.4861 -177.7983 62.0788 -179.8962 0.102 0.043 -179.9587 179.8273 -0.4106 -0.1081 179.6539 0.0481 -179.9585 -179.9501 0.0432 0.082 179.9862 -179.6759 0.2283 179.9657 -0.0758 -0.0277 179.9308 179.9694 0.011 0.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.5721999999999 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.185036 0.000000 6.782339 4.355239 0.000000 8.204377 2.775870 2.317273 0.000000 5.927284 4.556434 2.330897 2.381285 0.000000 9.808546 1.446496 3.463983 2.507610 4.389846 0.000000 9.324301 2.348397 2.767688 1.483725 3.726723 1.544344 0.000000 11.108015 2.447192 4.581878 3.858180 5.846146 1.520738 2.544421 0.000000 6.879203 3.766337 1.219731 1.421953 1.421381 3.256739 2.468994 4.613622 0.000000 4.500220 5.857307 2.920062 3.741668 1.428662 5.586101 4.985116 6.996735 2.526464 0.000000 3.989946 6.772193 4.314692 4.782325 2.422245 6.723997 6.148188 8.191306 3.765644 1.413163 0.000000 3.992290 6.487364 2.792925 4.406623 2.489315 5.929224 5.379401 7.191624 3.003661 1.408102 2.447798 0.000000 2.696023 8.061508 5.276033 6.083299 3.707161 7.934727 7.392516 9.368045 4.947824 2.427866 1.394227 2.816253 0.000000 2.698104 7.823196 4.126864 5.791665 3.749077 7.273965 6.766750 8.508921 4.395290 2.422041 2.811995 1.393507 2.441555 0.000000 1.725163 8.505239 5.181972 6.487588 4.202316 8.155364 7.639192 9.490965 5.181131 2.775059 2.406610 2.409204 1.396846 1.397741 0.000000 9.088044 2.065343 3.068138 2.767844 4.075628 1.114875 2.208837 2.191751 3.028557 5.090080 6.256541 5.295854 7.369703 6.574684 7.489062 0.000000 9.180613 3.339483 2.422317 2.138368 4.010529 2.194212 1.116258 2.807347 2.610556 5.075076 6.359100 5.196322 7.495210 6.538736 7.554203 2.592113 0.000000 10.198547 2.609425 3.747256 2.100568 4.472535 2.196169 1.114567 2.795219 3.339998 5.797486 6.866694 6.299850 8.159476 7.688278 8.499296 3.129867 1.800452 0.000000 8.500042 2.428810 3.184473 1.025818 2.581244 2.725705 2.098949 4.134010 2.117220 4.007067 4.820318 4.905352 6.186191 6.250962 6.776533 3.043960 3.010743 2.449489 0.000000 11.558256 2.790348 5.293057 4.681016 6.481706 2.181418 3.507734 1.096385 5.339229 7.575174 8.734332 7.742827 9.874161 9.010296 9.980262 2.507801 3.806007 3.816802 4.839450 0.000000 11.892658 2.685935 5.279359 4.186925 6.392953 2.180822 2.831588 1.097974 5.181021 7.641332 8.786985 7.947024 10.027169 9.300651 10.238296 3.110757 3.202952 2.630335 4.364291 1.767150 0.000000 11.059341 3.403187 4.442109 4.192298 6.087135 2.178627 2.800742 1.098117 4.745084 7.124241 8.413147 7.123364 9.515601 8.398751 9.492355 2.599374 2.608813 3.135197 4.693801 1.761030 1.768811 0.000000 6.405009 4.513119 3.218071 2.520992 1.022110 4.651199 3.986426 6.145585 2.113751 2.086477 2.536541 3.370861 3.927381 4.508180 4.709166 4.491557 4.484482 4.546800 2.344061 6.776988 6.568065 6.530075 0.000000 4.844305 6.652709 4.849985 4.800568 2.640656 6.823857 6.247538 8.330407 4.059838 2.181174 1.087595 3.437290 2.148366 3.899575 3.391423 6.472113 6.622963 6.845067 4.627229 8.874151 8.830359 8.673275 2.309346 0.000000 4.859724 6.121017 2.069685 4.104975 2.747184 5.350099 4.817289 6.479114 2.699568 2.179775 3.444145 1.097475 3.913720 2.161691 3.406331 4.703280 4.462783 5.787064 4.776606 7.045171 7.272054 6.287442 3.750865 4.348778 0.000000 10.853168 0.973299 5.157329 3.736556 5.387645 2.015381 3.215737 2.537672 4.642455 6.632789 7.512542 7.228600 8.770177 8.527802 9.204459 2.472747 4.121480 3.423077 3.356720 2.496479 2.749899 3.595753 5.337895 7.380842 6.852390 0.000000 2.845458 8.847322 6.316975 6.941889 4.581998 8.838250 8.305812 10.301210 5.899308 3.421004 2.161160 3.906718 1.090530 3.426941 2.164748 8.297445 8.475472 9.021949 6.939996 10.790792 10.929175 10.504132 4.620529 2.479509 5.004180 9.534010 0.000000 2.848259 8.461384 4.558832 6.486382 4.643085 7.768010 7.301781 8.885071 5.066889 3.414671 3.903152 2.159304 3.427236 1.091220 2.165807 7.016975 6.934171 8.257894 7.043188 9.358509 9.726718 8.656393 5.480434 4.990708 2.490240 9.137771 4.323035 0.000000 1.8888986 0.1634459 0.1573637 -10.02887 -9.95994 -9.95492 -9.94767 -9.93343 -9.91198 -9.91156 -9.90715 -9.89839 -9.89766 -9.17719 -7.00239 -6.98906 -6.98862 -0.98583 -0.94881 -0.86645 -0.83592 -0.81832 -0.75888 -0.70809 -0.68893 -0.66515 -0.62786 -0.57794 -0.56398 -0.54513 -0.52833 -0.51026 -0.48726 -0.46120 -0.44060 -0.42546 -0.41505 -0.41303 -0.39496 -0.39127 -0.38648 -0.37456 -0.36235 -0.35418 -0.34664 -0.33982 -0.33730 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22.53238 22.57227 22.60006 22.62926 22.63102 22.70426 22.78855 31.47879 31.52263 41.48704 41.55705 217.77924 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69589 -18.76614 -18.73665 -14.03758 -14.01764 -10.02887 -9.95994 -9.95492 -9.94767 -9.93343 -9.91198 -9.91156 -9.90715 -9.89839 -9.89766 -9.17719 -7.00239 -6.98906 -6.98862 -0.98583 -0.94881 -0.86645 -0.83592 -0.81832 -0.75888 -0.70809 -0.68893 -0.66515 -0.62786 -0.57794 -0.56398 -0.54513 -0.52833 -0.51026 -0.48726 -0.46120 -0.44060 -0.42546 -0.41505 -0.41303 -0.39496 -0.39127 -0.38648 -0.37456 -0.36235 -0.35418 -0.34664 -0.33982 -0.33730 -0.32879 -0.31731 -0.30719 -0.28885 -0.26263 -0.25288 -0.23469 -0.23323 -0.22708 -0.21034 -0.18384 -0.04045 -0.03453 0.01363 0.03183 0.03660 0.04703 0.07961 0.10270 0.10506 0.10626 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0.00025 0.00354 0.00227 0.00444 -0.22620 -0.09700 -0.15081 0.09471 -0.14756 -0.10037 -0.07957 -0.01151 -0.13398 -0.02744 0.23204 0.37043 -0.53565 0.46581 -0.03329 0.09246 0.10328 -0.02232 0.11758 0.07078 0.04795 -0.59345 -0.15121 -0.21204 -0.23708 1.01713 0.46572 0.39858 0.01498 0.89940 -0.60943 -0.36066 0.41031 -0.16664 -0.37925 -1.55280 -0.51176 -1.54461 -1.55568 0.74248 0.72164 0.28797 -0.61898 -0.88779 -0.47522 0.16905 -0.26961 0.54278 0.17713 -0.08541 -0.22332 -0.24799 0.35105 0.38424 0.40750 -0.47950 -0.42210 1.23896 -2.63490 -0.52595 -1.87080 0.83882 -0.21499 -0.15014 0.10164 -0.51208 -0.46919 -0.18958 0.25234 -1.12562 -0.26332 0.19339 -0.61441 -0.24770 0.17009 0.08628 0.08487 -0.09714 0.17892 0.29861 -0.55547 -1.64082 0.33896 0.34447 -0.85272 -1.31826 -1.35357 -1.67988 0.45667 -0.14439 -0.45964 0.16851 -0.29646 -0.22855 -2.81520 2.11559 -0.19323 2.00444 0.18256 -1.23024 -0.36852 0.78583 -0.00102 -0.04533 0.09653 -0.23284 -0.06187 0.00263 -0.00561 -0.09995 0.13661 -0.00700 0.01033 -0.00368 -0.01750 0.07272 -0.03016 -0.02731 0.00085 0.02700 -0.04773 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74380 1.22406 0.97418 1.01015 1.08484 0.92460 1.78522 1.80207 1.80191 0.22817 0.22706 0.22772 0.70686 0.91840 0.90934 0.57094 0.92670 0.95893 1.13227 0.85959 0.93738 0.90429 1.23758 1.05842 1.17206 0.44008 0.34387 0.38706 1.13240 0.85930 0.96673 0.83721 1.29763 1.05366 1.07698 0.43228 0.20560 0.39817 1.15924 0.83108 0.82766 0.74110 0.92894 0.96871 1.18497 0.11179 0.15381 0.47925 1.15911 0.83118 0.81670 0.75677 0.96017 0.97214 1.18996 0.16348 0.16979 0.48684 1.17446 0.81416 0.75094 0.50842 0.91620 0.71986 0.90644 0.09714 0.00046 0.14735 1.17434 0.81421 0.73297 0.63768 0.81453 0.91897 0.89386 0.08025 0.21101 0.10897 1.17420 0.81433 0.72653 0.68494 0.88505 0.92403 0.92624 0.15236 0.23116 0.21468 1.17445 0.81436 0.79264 0.14260 0.85847 0.86600 0.78385 0.08718 0.05859 0.15726 1.17439 0.81410 0.76692 0.29482 0.81854 0.94732 0.81010 -0.09272 -0.21724 0.19294 1.17431 0.81411 0.74784 0.53369 0.91453 0.92556 0.80458 0.10529 0.16765 0.25954 1.17432 0.81408 0.75175 0.54120 0.94551 0.92273 0.77285 0.05653 0.10531 0.22592 1.17435 0.81409 0.75315 0.49634 0.93260 0.91714 0.78150 0.08050 0.01489 0.22041 1.17436 0.81404 0.75202 0.52321 0.91516 0.94014 0.77393 -0.03338 0.12799 0.22601 1.17435 0.81401 0.75231 0.60504 0.80265 0.95039 0.85295 -0.04379 0.01327 0.24849 0.51447 0.25548 0.50257 0.25803 0.50863 0.26085 0.49204 0.20850 0.51361 0.26817 0.50990 0.25932 0.50995 0.25401 0.49733 0.20735 0.51918 0.25122 0.50082 0.18642 0.49435 0.15544 0.51432 0.23443 0.51373 0.23393 4.8397 -2.6595 -1.0996 5.6307 -88.5484 -88.6913 -97.0418 4.5705 -7.0003 -1.0528 2.8787 2.7359 -5.6146 4.5705 -7.0003 -1.0528 270.6052 -22.7465 -10.3484 12.3211 -10.9854 -26.4014 55.5038 -4.7574 0.0216 4.6184 -7430.7345 -551.2814 -294.6367 234.0220 -291.8316 113.4588 11.9239 -138.7259 31.7361 -1318.0465 -1255.0443 -154.7690 47.2858 -35.5560 19.6252 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 0 215.5721999999999 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.752395 0.000000 7.016980 4.842629 0.000000 8.330635 2.726250 2.337556 0.000000 6.064254 4.765446 2.367493 2.337563 0.000000 10.499296 1.487786 4.029898 2.468624 4.657767 0.000000 9.545754 2.384699 2.855463 1.463735 3.718907 1.537259 0.000000 11.864257 2.498756 5.110736 3.837076 6.091211 1.534970 2.553588 0.000000 7.057373 4.050016 1.270035 1.390744 1.410277 3.597879 2.493636 4.914677 0.000000 4.647423 6.152354 2.990131 3.707127 1.418527 5.970167 5.011312 7.380728 2.539898 0.000000 4.109362 6.938914 4.393058 4.738388 2.428216 6.998585 6.145173 8.472856 3.779355 1.422981 0.000000 4.120839 7.000028 2.897829 4.429696 2.500735 6.538716 5.499794 7.824434 3.064891 1.422357 2.454527 0.000000 2.798773 8.320173 5.389412 6.069139 3.732744 8.313574 7.436227 9.771523 4.994097 2.463924 1.409375 2.841462 0.000000 2.802433 8.368793 4.254140 5.827534 3.773292 7.927857 6.909669 9.213145 4.472494 2.451795 2.819279 1.411114 2.453561 0.000000 1.827855 8.937311 5.314442 6.508283 4.236589 8.703387 7.746734 10.083579 5.253996 2.819569 2.425554 2.439044 1.407752 1.407040 0.000000 10.119464 2.126801 3.922903 2.738534 4.562274 1.110825 2.170193 2.188594 3.575358 5.755315 6.784074 6.247317 8.034381 7.583738 8.367054 0.000000 9.345696 3.368389 2.363936 2.082240 3.924615 2.188083 1.103003 2.870443 2.533678 5.031166 6.310989 5.228599 7.494686 6.606191 7.602704 2.494918 0.000000 10.158836 2.669481 3.551143 2.122636 4.322201 2.163446 1.108527 2.729326 3.185859 5.626658 6.705311 6.152532 8.010717 7.551821 8.361520 3.079577 1.795952 0.000000 8.585114 2.330026 3.259877 1.022597 2.538786 2.656259 2.111650 4.093093 2.124948 3.952159 4.723683 4.927236 6.117054 6.271942 6.760473 2.965841 2.974244 2.572169 0.000000 12.582471 2.808748 6.001432 4.654861 6.839131 2.194221 3.518436 1.106132 5.749707 8.125056 9.152920 8.613125 10.454290 9.983409 10.810633 2.532017 3.869309 3.758970 4.765440 0.000000 12.349249 2.734159 5.552375 4.125890 6.458764 2.181117 2.811648 1.104665 5.299722 7.795669 8.858288 8.295908 10.188742 9.702289 10.548884 3.105423 3.256728 2.529000 4.317861 1.792039 0.000000 11.844590 3.456820 4.953042 4.191330 6.332407 2.185856 2.816713 1.105588 5.036921 7.518843 8.722244 7.762487 9.950888 9.119582 10.109846 2.551486 2.691066 3.069035 4.671908 1.784131 1.793597 0.000000 6.528326 4.474470 3.245342 2.449316 1.022099 4.691085 3.912960 6.173712 2.083881 2.071885 2.532253 3.378183 3.939169 4.523642 4.731551 4.679731 4.374604 4.416971 2.221019 6.851189 6.471849 6.584094 0.000000 4.964568 6.637185 4.913869 4.729067 2.644953 6.929159 6.188534 8.435368 4.053397 2.190042 1.097556 3.452243 2.165797 3.916803 3.417281 6.780494 6.539634 6.685264 4.480218 9.058749 8.765989 8.819672 2.299235 0.000000 4.985291 6.736355 2.171130 4.147819 2.745066 6.066512 4.980820 7.226327 2.765405 2.174879 3.440531 1.091229 3.932633 2.182867 3.434071 5.781239 4.524205 5.648356 4.838145 8.053120 7.714681 7.038746 3.747919 4.351125 0.000000 11.470244 0.989378 5.689024 3.651815 5.578945 2.043840 3.267657 2.671316 4.921596 6.932633 7.656871 7.792588 9.024593 9.137789 9.673095 2.430117 4.160586 3.563001 3.208625 2.569753 2.980528 3.699624 5.244387 7.306010 7.543517 0.000000 2.931192 9.020696 6.427569 6.913702 4.605965 9.144205 8.323660 10.631560 5.937446 3.455952 2.178620 3.935187 1.093732 3.444450 2.179080 8.872798 8.461951 8.868395 6.842691 11.277078 11.029104 10.876320 4.629198 2.496268 5.026362 9.684436 0.000000 2.931158 9.104951 4.686983 6.539904 4.667814 8.521107 7.482011 9.713862 5.153115 3.443257 3.913270 2.173437 3.442334 1.094007 2.174802 8.145175 7.034738 8.129063 7.091176 10.499532 10.228060 9.503597 5.497972 5.010776 2.516170 9.875599 4.344873 0.000000 2.1989739 0.1499243 0.1428552 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6107 LenP2D= 19923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 169 170 170 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1107.63502230107 -1107.59861858537 0.036403715705 -1107.86111379973 -0.262495214365 -1107.85503715863 0.006076641100 -1107.95743150644 -0.102394347814 -1107.97228206765 -0.014850561204 -1107.97281180485 -0.000529737205 -1107.97291442237 -0.000102617516 -1107.97292702945 -0.000012607083 -1107.97287249312 0.000054536335 -1107.97287229997 0.000000193148 -1107.97287265716 -0.000000357194 -1107.97287275681 -0.000000099649 -1107.97287279287 -0.000000036060 -1107.97287279378 -0.000000000910 -1107.97287279385 -0.000000000071 -1107.97287279384 0.000000000015 -1107.97287279385 -0.000000000014 -1107.97287279 18 1.104131715021e+03 -4.659354855545e+03 1.420608112043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90407621e+00 -1.04632062e+00 -4.32604383e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045790705 0.012482511 -0.007990912 -0.003350450 -0.024312971 0.004961086 -0.000738925 0.064791951 -0.001830030 -0.002595143 0.009601572 -0.008848120 0.002144311 0.007003271 0.002472857 -0.004983191 0.006627459 0.004475191 -0.002771538 0.004638878 0.008852529 0.003336587 0.007026010 0.000952137 0.004764200 -0.070581610 0.006871903 0.017722303 -0.010954389 0.000995425 0.003097966 0.000717120 0.000409603 0.010387623 0.013098453 0.000877919 -0.003810027 -0.006738849 0.000037393 -0.002864893 0.003077777 -0.000367994 0.022327631 -0.004550899 0.003792493 0.000729506 0.005807509 0.006928556 -0.002625507 -0.009068786 -0.003929107 -0.000342727 0.002580595 -0.006792647 -0.001508875 -0.000894641 0.001230444 0.001482350 -0.000050033 -0.007115365 0.001461023 -0.004099853 0.003966691 -0.001767789 0.004625814 0.001247861 0.001990187 0.001034584 0.000210858 0.002373333 -0.005661037 0.000512845 -0.003033512 -0.005385484 -0.000318695 0.007390743 -0.001169876 -0.011158947 -0.002159309 -0.001284653 -0.000233531 -0.000865172 0.001639577 -0.000210443 0.070581610 0.013209978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.98759409007 -1107.98762386249 -0.000029772419 -1107.98762371481 0.000000147676 -1107.98762396731 -0.000000252494 -1107.98762399576 -0.000000028454 -1107.98762400250 -0.000000006740 -1107.98762400275 -0.000000000250 -1107.98762400276 -0.000000000015 -1107.98762400280 -0.000000000032 -1107.98762400 9 1.103564215047e+03 -4.616711477573e+03 1.399567801186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693245 -18.776128 -18.731229 -14.043299 -14.024214 -10.031999 -9.967988 -9.960846 -9.956619 -9.936877 -9.918564 -9.917513 -9.913790 -9.904436 -9.903788 -9.172267 -6.997969 -6.984271 -6.984067 -0.961851 -0.941055 -0.868973 -0.842359 -0.798306 -0.750490 -0.715231 -0.686453 -0.671390 -0.633861 -0.579819 -0.564281 -0.550074 -0.533863 -0.511484 -0.490983 -0.469035 -0.443187 -0.425367 -0.413168 -0.411159 -0.396268 -0.389558 -0.384254 -0.377053 -0.364253 -0.351715 -0.344778 -0.339541 -0.335884 -0.332110 -0.316849 -0.302160 -0.294886 -0.260266 -0.251965 -0.238829 -0.233700 -0.216453 -0.214885 -0.187723 -0.044685 -0.039408 -0.006544 0.013784 0.024422 0.037261 0.072592 0.096127 0.100110 0.101259 0.105765 0.116055 0.121631 0.125233 0.147308 0.152227 0.155692 0.160401 0.168935 0.174724 0.180327 0.189524 0.198956 0.211863 0.221564 0.231291 0.253832 0.258585 0.266110 0.275693 0.281108 0.285238 0.303287 0.304339 0.314410 0.324179 0.328642 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2.838871 2.682572 2.794361 3.004796 2.691283 3.032914 2.896100 2.772453 2.797597 2.899096 2.881388 2.982197 2.866480 2.952607 2.698282 3.018551 2.894080 2.734475 2.689686 2.641341 3.226254 2.841917 2.989912 2.660263 2.710984 2.629910 3.005812 2.893768 2.904558 3.442167 3.341771 3.722215 4.741551 4.986426 16.519867 16.516093 16.580290 34.858829 57.408778 57.394732 57.414427 57.408104 57.407656 57.398603 57.373921 57.392691 57.396194 57.382494 80.072165 80.073573 105.852134 105.846464 561.916062 1.103564215047D+03 PT1832.800S Mon Oct 9 12:32:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.024961 -0.472607 -0.259956 -0.386544 -0.506137 -0.035430 -0.386783 -0.733529 0.264586 0.490828 -0.447107 -0.310198 -0.184972 -0.213478 -0.169668 0.230051 0.239398 0.230520 0.299462 0.218213 0.230774 0.236042 0.295320 0.229605 0.312762 0.350217 0.251251 0.252344 0.00000 -10.03200 -9.96799 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74383 1.22403 0.97450 1.01052 1.08611 0.92858 1.78259 1.80255 1.80250 0.22891 0.22740 0.22797 0.66634 0.91993 0.91320 0.58597 0.96238 0.98554 1.13235 0.85953 0.94086 0.92382 1.22971 1.00856 1.19830 0.45282 0.31251 0.43070 1.13250 0.85924 0.96941 0.85834 1.29572 1.01282 1.08079 0.45191 0.23063 0.41290 1.15909 0.83126 0.81757 0.71066 0.94367 0.98831 1.19517 0.10983 0.17230 0.48402 1.15908 0.83120 0.81720 0.74519 0.96157 0.97527 1.19578 0.15280 0.16310 0.49026 1.17450 0.81415 0.74792 0.52529 0.90547 0.68862 0.93129 0.06773 0.00314 0.18289 1.17428 0.81423 0.73307 0.62418 0.80590 0.93312 0.91086 0.03047 0.18114 0.13128 1.17424 0.81435 0.72637 0.68455 0.87376 0.91884 0.92456 0.14245 0.22494 0.21293 1.17448 0.81444 0.79188 0.12289 0.85168 0.85784 0.78519 0.11165 0.05260 0.15723 1.17440 0.81414 0.76694 0.29802 0.81381 0.94769 0.80721 -0.09391 -0.20422 0.18874 1.17433 0.81413 0.74687 0.54541 0.90975 0.91463 0.80423 0.11377 0.15087 0.26520 1.17435 0.81410 0.75251 0.54869 0.92950 0.92322 0.77287 0.04849 0.12760 0.23442 1.17438 0.81412 0.75406 0.51100 0.92233 0.91752 0.77631 0.05071 0.03830 0.22942 1.17439 0.81407 0.75332 0.53341 0.91165 0.93499 0.76775 -0.02552 0.10748 0.22963 1.17448 0.81403 0.74786 0.64429 0.74841 0.94279 0.84733 -0.03993 -0.01117 0.25039 0.51565 0.27044 0.50483 0.24365 0.51169 0.26579 0.48845 0.19850 0.50985 0.27757 0.50715 0.26116 0.50702 0.26632 0.49909 0.20951 0.51512 0.26404 0.50346 0.18252 0.48754 0.16272 0.51203 0.23612 0.51161 0.23666 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.072822 -0.489155 -0.304255 -0.411889 -0.491437 -0.040985 -0.338552 -0.696980 0.280123 0.487177 -0.439200 -0.325734 -0.188154 -0.201161 -0.118477 0.213912 0.251519 0.222519 0.313051 0.212582 0.231689 0.226656 0.291398 0.220840 0.314024 0.349735 0.251848 0.251730 0.00000 2.32922655e+00 -1.26267565e+00 -6.72645636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9203 -3.2094 -1.7097 6.9479 -90.7155 -90.1776 -97.3165 2.3513 -7.1546 1.3703 2.0210 2.5589 -4.5799 2.3513 -7.1546 1.3703 342.0766 -22.8656 -17.7679 19.7465 -10.4906 -41.2393 62.4091 -6.4253 -10.4770 5.7551 -8398.5449 -547.4084 -201.6774 134.5663 -184.1950 67.9055 -28.2550 14.0764 -35.4109 -1422.3764 -1396.0222 -136.9644 66.4655 -12.2841 0.5186 0 -1107.987624 5.638E-9 3.975E-5 1.5025594,1.9024981,-3.4050575,1.7481133,-5.3192504,1.0187495 C01 [X(C10H13Cl1N2O2)] 2.3292265 -1.2626756 -0.6726456 @ -0.000041200 0.000017163 -0.000004201 0.000008400 0.000051470 -0.000035762 0.000013292 -0.000116252 -0.000031731 0.000026783 -0.000017810 -0.000028426 0.000116464 -0.000048825 0.000007278 0.000044564 -0.000054859 0.000019046 -0.000000842 0.000001648 -0.000028361 -0.000075136 -0.000004303 0.000011900 -0.000054962 0.000165761 0.000063400 -0.000128912 0.000054688 -0.000010550 0.000067014 -0.000027575 -0.000002144 0.000036146 -0.000010762 0.000007043 -0.000071445 0.000011465 -0.000003452 -0.000024393 0.000052031 0.000003056 0.000070799 -0.000039152 0.000001826 -0.000003219 0.000006184 0.000007219 -0.000007813 -0.000017538 0.000011359 0.000011546 -0.000012773 -0.000006222 -0.000003401 0.000002740 0.000023506 0.000025351 -0.000016030 0.000000306 0.000016564 0.000005160 -0.000000475 0.000018437 -0.000001344 -0.000016278 -0.000032335 0.000004203 -0.000012475 -0.000001578 0.000008609 0.000003324 0.000011361 -0.000004688 -0.000003594 -0.000016800 -0.000013720 0.000024515 -0.000001221 0.000012510 0.000002387 -0.000003463 -0.000008002 -0.000002494 215.5721999999999 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000186430 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.5721999999999 0 1 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23400.inp" -scrdir="/scratch/" chk=000186430-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 000186430 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000237 0.000062 0.053276 0.013454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.298467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.5918579346 184 424 184 60 60 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 28 28 28 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 0 215.5721999999999 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.752394 0.000000 7.016980 4.842628 0.000000 8.330635 2.726250 2.337555 0.000000 6.064254 4.765445 2.367492 2.337562 0.000000 10.499296 1.487787 4.029897 2.468624 4.657766 0.000000 9.545754 2.384699 2.855462 1.463735 3.718907 1.537259 0.000000 11.864256 2.498757 5.110735 3.837076 6.091210 1.534970 2.553588 0.000000 7.057373 4.050016 1.270034 1.390744 1.410276 3.597879 2.493636 4.914677 0.000000 4.647422 6.152354 2.990131 3.707127 1.418528 5.970167 5.011312 7.380728 2.539898 0.000000 4.109361 6.938914 4.393058 4.738388 2.428216 6.998585 6.145173 8.472857 3.779355 1.422981 0.000000 4.120839 7.000028 2.897829 4.429696 2.500736 6.538716 5.499794 7.824434 3.064891 1.422357 2.454527 0.000000 2.798773 8.320173 5.389412 6.069139 3.732745 8.313574 7.436227 9.771523 4.994097 2.463923 1.409375 2.841463 0.000000 2.802433 8.368792 4.254140 5.827533 3.773292 7.927857 6.909668 9.213144 4.472493 2.451795 2.819279 1.411114 2.453561 0.000000 1.827855 8.937310 5.314442 6.508283 4.236589 8.703387 7.746734 10.083579 5.253995 2.819568 2.425553 2.439043 1.407752 1.407040 0.000000 10.119464 2.126801 3.922902 2.738534 4.562274 1.110824 2.170193 2.188594 3.575358 5.755316 6.784074 6.247318 8.034381 7.583738 8.367054 0.000000 9.345696 3.368389 2.363936 2.082240 3.924615 2.188082 1.103003 2.870443 2.533678 5.031166 6.310990 5.228599 7.494686 6.606191 7.602704 2.494918 0.000000 10.158836 2.669481 3.551143 2.122636 4.322201 2.163446 1.108527 2.729325 3.185860 5.626659 6.705312 6.152533 8.010717 7.551821 8.361521 3.079576 1.795952 0.000000 8.585113 2.330026 3.259876 1.022596 2.538785 2.656259 2.111650 4.093094 2.124947 3.952159 4.723683 4.927236 6.117054 6.271941 6.760472 2.965840 2.974243 2.572169 0.000000 12.582471 2.808748 6.001431 4.654861 6.839130 2.194220 3.518436 1.106132 5.749707 8.125056 9.152920 8.613125 10.454290 9.983409 10.810632 2.532016 3.869308 3.758969 4.765440 0.000000 12.349249 2.734159 5.552374 4.125891 6.458764 2.181117 2.811649 1.104664 5.299723 7.795670 8.858289 8.295908 10.188742 9.702289 10.548884 3.105422 3.256729 2.529000 4.317861 1.792039 0.000000 11.844590 3.456821 4.953042 4.191330 6.332407 2.185856 2.816714 1.105588 5.036922 7.518843 8.722244 7.762487 9.950888 9.119583 10.109846 2.551486 2.691066 3.069035 4.671908 1.784131 1.793597 0.000000 6.528325 4.474470 3.245342 2.449316 1.022099 4.691085 3.912960 6.173712 2.083881 2.071884 2.532253 3.378183 3.939168 4.523641 4.731550 4.679731 4.374604 4.416972 2.221020 6.851189 6.471849 6.584094 0.000000 4.964568 6.637184 4.913870 4.729067 2.644954 6.929160 6.188534 8.435368 4.053398 2.190043 1.097556 3.452244 2.165796 3.916803 3.417281 6.780494 6.539634 6.685264 4.480218 9.058749 8.765989 8.819672 2.299235 0.000000 4.985291 6.736354 2.171130 4.147819 2.745065 6.066512 4.980820 7.226327 2.765404 2.174879 3.440531 1.091228 3.932633 2.182867 3.434071 5.781239 4.524205 5.648356 4.838144 8.053119 7.714681 7.038746 3.747918 4.351126 0.000000 11.470244 0.989378 5.689023 3.651816 5.578944 2.043840 3.267658 2.671317 4.921596 6.932634 7.656872 7.792589 9.024593 9.137788 9.673095 2.430117 4.160586 3.563001 3.208625 2.569753 2.980528 3.699625 5.244388 7.306010 7.543517 0.000000 2.931192 9.020696 6.427569 6.913702 4.605966 9.144205 8.323660 10.631560 5.937446 3.455952 2.178620 3.935188 1.093732 3.444450 2.179080 8.872799 8.461951 8.868396 6.842691 11.277078 11.029105 10.876320 4.629198 2.496268 5.026362 9.684436 0.000000 2.931157 9.104951 4.686983 6.539903 4.667814 8.521107 7.482011 9.713862 5.153115 3.443257 3.913269 2.173436 3.442334 1.094006 2.174802 8.145175 7.034738 8.129064 7.091176 10.499532 10.228060 9.503597 5.497971 5.010777 2.516170 9.875598 4.344872 0.000000 C10H13ClN2O2 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 0 215.5721999999999 AuxInfo=1/0/N:8,13,14,11,12,7,6,15,10,9,1,4,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,15.1/rA:28ClOO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s4s6;s6;s3s4s5;s5;s10;s10;s11;s12;s1s13s14;s6;s7;s7;s4;s8;s8;s8;s5;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1989739 0.1499243 0.1428552 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= 7260 NPrTT= 36399 LenC2= 6107 LenP2D= 19923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 169 169 170 170 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1107.65742151984 -1107.54816800972 0.109253510122 -1107.85224663443 -0.304078624709 -1107.88093072106 -0.028684086628 -1107.98118000928 -0.100249288221 -1107.98674120287 -0.005561193595 -1107.98731505636 -0.000573853485 -1107.98739656035 -0.000081503994 -1107.98741194641 -0.000015386061 -1107.98760188122 -0.000189934808 -1107.98760209739 -0.000000216171 -1107.98760213809 -0.000000040699 -1107.98760225342 -0.000000115331 -1107.98760226251 -0.000000009087 -1107.98760226381 -0.000000001297 -1107.98760226386 -0.000000000050 -1107.98760226388 -0.000000000025 -1107.98760226389 -0.000000000011 -1107.98760226 18 1.103564159415e+03 -4.616711412003e+03 1.399567792390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022864. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 3.98D+02 1.47D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 9.21D+01 2.60D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 6.51D-01 1.59D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 9.99D-04 6.04D-03. 61 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 1.11D-07 3.03D-05. 7 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 6.02D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.33D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.220 1.603 129.324 -7.379 -2.487 72.284 362.362 10.700 271.173 -20.425 -10.703 110.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.800S Mon Oct 9 12:37:58 2017 -100.69325 -18.77612 -18.73122 -14.04330 -14.02421 -10.03199 -9.96798 -9.96086 -9.95663 -9.93687 -9.91857 -9.91751 -9.91379 -9.90443 -9.90379 -9.17227 -6.99798 -6.98428 -6.98407 -0.96185 -0.94105 -0.86897 -0.84236 -0.79831 -0.75049 -0.71523 -0.68645 -0.67139 -0.63386 -0.57982 -0.56428 -0.55007 -0.53386 -0.51148 -0.49099 -0.46903 -0.44318 -0.42537 -0.41317 -0.41116 -0.39627 -0.38956 -0.38425 -0.37705 -0.36425 -0.35171 -0.34478 -0.33954 -0.33588 -0.33211 -0.31685 -0.30216 -0.29489 -0.26027 -0.25197 -0.23882 -0.23370 -0.21645 -0.21488 -0.18772 -0.04469 -0.03941 -0.00655 0.01379 0.02442 0.03726 0.07260 0.09612 0.10011 0.10125 0.10576 0.11606 0.12163 0.12524 0.14731 0.15223 0.15569 0.16041 0.16895 0.17473 0.18033 0.18953 0.19896 0.21187 0.22156 0.23130 0.25384 0.25859 0.26610 0.27568 0.28110 0.28525 0.30329 0.30435 0.31444 0.32417 0.32867 0.33733 0.34607 0.35512 0.36113 0.36351 0.37111 0.37645 0.39532 0.39638 0.40336 0.41044 0.41505 0.42229 0.42866 0.44116 0.45369 0.46620 0.48793 0.50511 0.51963 0.54497 0.55928 0.58716 0.60843 0.61558 0.62249 0.62811 0.63497 0.65332 0.68614 0.69734 0.70762 0.73546 0.76187 0.77996 0.79428 0.80301 0.82015 0.84563 0.85317 0.87313 0.87658 0.89908 0.91430 0.91983 0.95305 0.96442 0.98833 1.01345 1.03289 1.03893 1.05481 1.06458 1.07631 1.09233 1.12774 1.14247 1.15677 1.19336 1.21827 1.25832 1.29526 1.36294 1.41381 1.42712 1.48034 1.62870 1.70679 5.88434 5.91539 5.91916 8.81373 22.26969 22.39328 22.46145 22.52295 22.56777 22.60041 22.61592 22.62060 22.68774 22.76846 31.47120 31.51378 41.46732 41.55278 217.71515 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.072762 -0.489148 -0.304303 -0.411892 -0.491473 -0.041178 -0.338377 -0.696834 0.280242 0.487065 -0.439227 -0.325653 -0.188121 -0.201071 -0.118609 0.213986 0.251456 0.222473 0.313043 0.212566 0.231644 0.226617 0.291401 0.220834 0.314022 0.349734 0.251838 0.251729 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 Cl O O N N C C C C C C C C C C -0.072762 -0.139414 -0.304303 -0.098849 -0.200072 0.172808 0.135551 -0.026007 0.280242 0.487065 -0.218393 -0.011631 0.063717 0.050658 -0.118609 0.00000 2.36716445e+00 1.30420925e+00 4.09527245e-01 2.40219676e+02 1.60271091e+00 1.29323559e+02 -7.37854955e+00 -2.48704936e+00 7.22837924e+01 -13.1184 -5.3558 0.0006 0.0014 0.0018 2.9183 16.7562 37.0954 46.8435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5349 36.5158 46.7285 63.9636 81.7714 114.0969 141.6179 211.4076 220.4828 224.6444 248.6994 286.1234 292.1930 316.8347 345.6478 380.9597 411.5973 428.1197 449.2214 469.7839 509.4801 524.0270 618.6682 625.3286 659.1307 698.8064 704.8506 724.8571 805.2408 808.6367 832.0590 844.5165 893.9295 931.0592 931.5845 979.5482 981.1570 991.3011 1065.3350 1073.1298 1089.8391 1110.6488 1113.7534 1125.3577 1182.7933 1189.0687 1224.6560 1263.9325 1271.1860 1294.0860 1312.3523 1335.1507 1362.3116 1386.2369 1388.4221 1401.4665 1457.0090 1469.5378 1472.1646 1475.6499 1488.9324 1505.3587 1592.5503 1609.3389 1641.5015 2966.4712 2980.5779 2987.2615 3073.0951 3082.4801 3090.6609 3116.7870 3163.2241 3169.4135 3194.1154 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2.7769 3.4019 9.6539 9.2742 6.8639 5.5995 5.4318 5.6263 6.1144 6.1385 6.1872 6.2386 6.4323 6.4814 6.5835 7.8892 7.9467 8.0642 1.1359 0.7411 2.4705 0.6325 10.4912 8.6858 1.1482 0.1039 0.0496 1.8938 1.6061 124.4228 29.5799 0.3338 19.3241 43.2781 0.0221 0.0825 15.1590 2.0153 29.6017 11.7001 70.7925 135.3641 18.2524 7.2384 2.7167 8.6327 23.4326 50.4557 3.5041 59.6833 12.3969 0.7728 7.6801 3.3776 10.4041 26.2011 13.9947 44.4968 95.8618 21.0387 11.7558 1.3051 8.3859 10.7752 281.8197 104.8195 11.1442 26.9151 16.2576 4.7691 127.8032 22.1724 8.2285 8.2121 31.8506 16.5186 86.9682 212.0523 42.0327 907.5089 25.4619 26.7627 180.4530 14.0707 24.1703 95.0969 33.7718 2.0227 34.0323 18.2919 3.6240 3.3409 10.7766 6.4263 67.0484 4.8146 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 0.16 -0.06 -0.03 0.20 0.03 0.03 -0.11 0.01 0.04 -0.17 0.00 0.02 -0.18 -0.11 -0.04 0.08 0.02 0.05 -0.09 -0.11 -0.06 0.20 0.01 0.03 -0.15 0.01 0.01 -0.11 0.00 0.00 -0.14 0.03 0.01 -0.02 0.01 -0.01 -0.06 0.04 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