Gaussian 09 GINC-KIMIK2064 CBGUSER 000225563 EM64L-G09RevD.01 9-Dec-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 245.61959999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16686.inp" -scrdir="/scratch/" chk=000225563.chk nprocshared=4 mem=3GB #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 000225563 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 14 12 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 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 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 2 0 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 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 3 32 7 5 6 19 20 7 21 22 9 10 8 11 12 13 14 23 16 24 17 25 15 26 15 27 28 18 29 18 30 31 1.7293 1.3904 1.0149 1.3043 1.5363 1.5009 1.1132 1.1103 1.515 1.1127 1.1117 1.4032 1.4044 1.4842 1.4045 1.4043 1.3965 1.3972 1.09 1.3966 1.0905 1.3973 1.0919 1.3973 1.0899 1.3993 1.0895 1.0889 1.399 1.0888 1.3981 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 5 5 5 6 6 19 4 4 4 7 7 21 4 4 9 3 3 5 7 7 11 1 1 6 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 7 6 19 20 19 20 20 7 21 22 21 22 22 9 10 10 5 8 8 11 12 12 6 13 13 14 23 23 16 24 24 17 25 25 15 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 102.3728 115.2106 110.7405 110.2284 109.5994 110.5223 110.7828 104.8127 111.0876 109.713 110.5319 110.915 109.0715 105.3735 121.7056 120.5654 117.7288 114.5924 127.5764 117.8311 120.4783 119.9434 119.5783 119.6832 118.0139 122.303 120.7142 119.5315 119.7542 120.0661 120.1822 119.7517 120.102 119.7909 120.1036 118.9136 120.4304 120.656 120.3839 119.7624 119.8537 119.9555 119.8788 120.1657 120.1976 119.816 119.9864 120.1571 119.7991 120.0432 119.8973 120.0253 120.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 2 2 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 4 4 10 10 4 4 9 9 3 3 5 5 7 7 12 12 7 7 11 11 1 1 6 6 6 6 23 23 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 29 29 12 12 30 30 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 7 5 8 7 21 22 7 21 22 7 21 22 9 10 9 10 9 10 3 8 3 8 3 8 1 13 1 13 14 23 14 23 11 12 11 12 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 18 29 18 29 18 30 18 30 14 28 14 28 13 28 13 28 17 31 17 31 16 31 16 31 176.1414 -179.9652 -0.055 -178.6671 58.3358 -57.4437 -56.0484 -179.0455 65.175 58.8134 -64.1836 -179.9632 80.1757 -99.6553 -42.2718 137.8972 -157.9966 22.1724 -120.1188 59.9617 2.1838 -177.7358 117.8047 -62.1148 -0.2169 179.7939 179.6187 -0.3705 -179.8525 0.2415 0.3099 -179.5961 -140.6654 39.3174 39.2423 -140.7749 -179.8383 0.0813 0.1788 -179.9016 179.5691 -1.1149 -0.4479 178.8681 -179.7966 0.198 0.1928 -179.8127 -0.08 179.9384 179.8258 -0.1558 0.1767 -179.882 -179.7432 0.1981 0.3624 -179.9206 -178.9514 0.7655 0.0518 -179.9781 -179.9428 0.0274 -0.1064 179.9236 179.8752 -0.0948 -0.2644 179.8642 179.7944 -0.077 -0.0056 179.8657 -179.7218 0.1495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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= 8761 LenP2D= 28324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.52D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00492 0.00737 0.01092 0.01421 0.01512 0.01845 0.01897 0.02051 0.02068 0.02079 0.02092 0.02099 0.02105 0.02109 0.02111 0.02115 0.02115 0.02118 0.02120 0.02121 0.02129 0.02133 0.02356 0.03846 0.04285 0.05102 0.05408 0.05450 0.09071 0.09328 0.12408 0.12789 0.13796 0.15659 0.15980 0.16000 0.16000 0.16001 0.16003 0.16004 0.16023 0.16065 0.18373 0.21391 0.21981 0.22007 0.22232 0.22258 0.22923 0.23447 0.24205 0.24986 0.25374 0.26222 0.27574 0.28876 0.30528 0.31782 0.32283 0.32317 0.32553 0.32585 0.33166 0.34520 0.34549 0.34766 0.34815 0.34886 0.34939 0.34952 0.34969 0.35167 0.35706 0.38157 0.41123 0.41588 0.41725 0.42682 0.45120 0.45390 0.45526 0.45773 0.45795 0.45905 0.46105 0.46277 0.52268 0.58593 0.76827 RFO step: Lambda=-3.67568428D-07. 1 2 3 0.00188539 0.00000187 0.00000000 0.00000092 0.00000012 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.47694 2.77839 1.87356 2.51126 2.95209 2.86946 2.08668 2.08849 2.89139 2.08566 2.08887 2.67478 2.68715 2.81400 2.69988 2.70107 2.66026 2.66727 2.07227 2.66263 2.06749 2.66559 2.05883 2.67041 2.06715 2.67136 2.06954 2.06935 2.67181 2.07047 2.67090 2.07110 2.07078 1.76771 2.00168 1.94770 1.91338 1.88734 1.92882 1.90972 1.87498 1.97053 1.89828 1.91280 1.87627 1.93322 1.86933 2.15588 2.10011 2.02681 1.91823 2.26976 2.09516 2.07612 2.15312 2.05390 2.08886 2.04084 2.15347 2.12884 2.06161 2.09273 2.11701 2.09924 2.06687 2.10718 2.08206 2.09394 2.07485 2.09755 2.11079 2.09304 2.09354 2.09660 2.08935 2.08746 2.10638 2.09961 2.08650 2.09707 2.10812 2.08199 2.09306 2.08048 2.10061 2.10209 3.08029 3.12788 -0.00476 3.04330 0.96233 -1.07598 -1.09711 3.10510 1.06680 0.94206 -1.13892 3.10597 1.44494 -1.66566 -0.68898 2.48360 -2.75017 0.42241 -1.91248 1.22120 0.18119 -2.96832 2.21807 -0.93144 0.03191 -3.11531 -3.13947 -0.00351 3.11365 -0.03026 0.00083 3.14011 -2.90767 0.24456 0.24365 -2.88731 -3.13965 0.01393 -0.00809 -3.13770 3.12953 -0.01415 -0.00155 3.13795 3.14005 -0.00077 0.00394 -3.13688 0.00131 3.13955 -3.13793 0.00031 0.01066 -3.13399 3.14049 -0.00416 0.00872 -3.13793 -3.13077 0.00577 -0.00158 -3.14142 3.13923 -0.00061 -0.00093 3.13889 -3.13917 0.00066 -0.00338 3.13766 3.14129 -0.00085 -0.00623 3.13592 3.14045 -0.00059 0.00004 -0.00008 0.00010 -0.00008 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00013 -0.00004 -0.00009 -0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 0.00002 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 -0.00011 -0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00006 -0.00002 0.00008 -0.00003 -0.00005 0.00010 -0.00020 0.00010 0.00007 -0.00010 0.00004 0.00003 -0.00009 0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00040 0.00010 -0.00014 -0.00017 -0.00005 0.00008 0.00001 0.00013 0.00005 0.00001 -0.00001 0.00001 -0.00012 -0.00009 -0.00009 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00021 -0.00023 0.00004 0.00017 -0.00010 0.00014 -0.00005 -0.00022 -0.00002 0.00009 0.00003 0.00005 -0.00003 -0.00013 0.00013 -0.00005 -0.00007 0.00012 -0.00001 -0.00010 0.00006 -0.00019 0.00012 0.00005 -0.00017 0.00012 -0.00004 0.00011 -0.00007 -0.00008 -0.00008 0.00016 -0.00005 0.00001 0.00004 -0.00008 0.00007 0.00001 0.00008 -0.00003 -0.00005 -0.00001 0.00009 -0.00008 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00101 0.00106 -0.00031 -0.00126 -0.00138 -0.00129 -0.00093 -0.00105 -0.00096 -0.00116 -0.00128 -0.00119 -0.00006 -0.00028 -0.00040 -0.00063 -0.00019 -0.00042 -0.00185 -0.00063 -0.00170 -0.00049 -0.00185 -0.00063 0.00010 -0.00009 0.00031 0.00013 0.00007 0.00012 -0.00014 -0.00009 -0.00009 0.00024 -0.00158 -0.00125 0.00034 -0.00006 0.00003 -0.00037 -0.00031 -0.00040 0.00002 -0.00007 -0.00021 -0.00016 -0.00003 0.00002 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00010 0.00036 0.00029 -0.00006 -0.00007 0.00003 0.00002 -0.00007 0.00000 -0.00012 -0.00005 0.00006 -0.00001 0.00006 -0.00001 -0.00001 0.00006 0.00006 0.00013 0.00006 -0.00002 0.00007 -0.00001 0.00026 -0.00046 0.00004 0.00008 0.00023 -0.00001 -0.00008 -0.00003 -0.00010 -0.00004 0.00002 -0.00004 -0.00002 -0.00005 0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00006 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0.00001 0.00009 -0.00013 -0.00005 0.00011 0.00013 0.00007 0.00009 0.00004 0.00001 0.00007 0.00004 -0.00009 -0.00005 -0.00005 -0.00002 0.00014 -0.00011 0.00005 -0.00020 -0.00020 0.00005 -0.00022 0.00004 0.00017 -0.00006 0.00014 -0.00006 0.00006 -0.00006 0.00000 -0.00002 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00017 -0.00004 -0.00012 -0.00010 -0.00006 -0.00003 -0.00007 -0.00003 -0.00006 0.00002 -0.00001 -0.00005 -0.00009 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 0.00015 -0.00006 -0.00019 -0.00004 -0.00001 0.00014 0.00009 0.00002 -0.00003 0.00002 -0.00017 0.00009 0.00025 -0.00016 0.00015 -0.00003 -0.00012 0.00022 -0.00038 0.00017 0.00011 -0.00018 0.00007 0.00003 -0.00021 0.00018 -0.00001 0.00003 -0.00002 -0.00006 0.00009 -0.00003 -0.00002 -0.00005 0.00007 -0.00012 0.00010 0.00002 0.00007 -0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00154 0.00159 -0.00037 -0.00083 -0.00093 -0.00065 -0.00081 -0.00091 -0.00064 -0.00082 -0.00092 -0.00064 0.00066 0.00056 0.00075 0.00065 0.00059 0.00049 -0.00280 -0.00107 -0.00275 -0.00101 -0.00275 -0.00102 0.00007 -0.00011 0.00016 -0.00001 0.00005 0.00009 -0.00005 0.00000 0.00091 0.00101 -0.00122 -0.00112 0.00003 -0.00022 -0.00006 -0.00032 -0.00005 -0.00010 0.00005 0.00000 -0.00012 -0.00010 0.00005 0.00007 0.00007 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00022 0.00024 0.00005 0.00006 0.00010 0.00011 -0.00003 0.00001 -0.00004 -0.00001 -0.00003 -0.00007 0.00001 -0.00003 0.00013 -0.00005 0.00011 -0.00007 -0.00014 0.00004 -0.00015 0.00003 3.47711 2.77832 1.87370 2.51120 2.95216 2.86940 2.08668 2.08847 2.89142 2.08567 2.08890 2.67474 2.68714 2.81383 2.69984 2.70094 2.66017 2.66721 2.07224 2.66256 2.06745 2.66554 2.05885 2.67040 2.06710 2.67127 2.06952 2.06933 2.67177 2.07043 2.67084 2.07107 2.07074 1.76786 2.00162 1.94751 1.91333 1.88733 1.92895 1.90981 1.87500 1.97050 1.89830 1.91263 1.87636 1.93347 1.86917 2.15603 2.10009 2.02669 1.91845 2.26938 2.09534 2.07623 2.15294 2.05397 2.08889 2.04063 2.15365 2.12883 2.06165 2.09271 2.11695 2.09933 2.06684 2.10716 2.08201 2.09401 2.07473 2.09764 2.11081 2.09311 2.09353 2.09654 2.08935 2.08747 2.10636 2.09962 2.08647 2.09710 2.10811 2.08200 2.09307 2.08050 2.10064 2.10204 3.07875 3.12948 -0.00513 3.04247 0.96140 -1.07663 -1.09793 3.10418 1.06616 0.94124 -1.13984 3.10532 1.44560 -1.66510 -0.68823 2.48425 -2.74958 0.42290 -1.91528 1.22013 0.17844 -2.96933 2.21532 -0.93245 0.03198 -3.11542 -3.13931 -0.00352 3.11370 -0.03016 0.00078 3.14011 -2.90676 0.24557 0.24243 -2.88843 -3.13962 0.01370 -0.00815 -3.13801 3.12948 -0.01425 -0.00150 3.13795 3.13992 -0.00088 0.00399 -3.13681 0.00138 3.13958 -3.13790 0.00030 0.01064 -3.13400 3.14071 -0.00392 0.00877 -3.13787 -3.13066 0.00588 -0.00160 -3.14141 3.13919 -0.00062 -0.00097 3.13882 -3.13916 0.00063 -0.00325 3.13761 3.14140 -0.00092 -0.00637 3.13595 3.14030 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000037 0.008180 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327867e-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 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 3 32 7 5 6 19 20 7 21 22 9 10 8 11 12 13 14 23 16 24 17 25 15 26 15 27 28 18 29 18 30 31 1.8399 1.4703 0.9914 1.3289 1.5622 1.5185 1.1042 1.1052 1.5301 1.1037 1.1054 1.4154 1.422 1.4891 1.4287 1.4293 1.4077 1.4115 1.0966 1.409 1.0941 1.4106 1.0895 1.4131 1.0939 1.4136 1.0952 1.0951 1.4139 1.0956 1.4134 1.096 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 3 2 5 5 5 6 6 19 4 4 4 7 7 21 4 4 9 3 3 5 7 7 11 1 1 6 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 7 6 19 20 19 20 20 7 21 22 21 22 22 9 10 10 5 8 8 11 12 12 6 13 13 14 23 23 16 24 24 17 25 25 15 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 101.2822 114.6877 111.5951 109.6284 108.1367 110.513 109.4187 107.4283 112.9031 108.7634 109.5953 107.5024 110.7653 107.1048 123.5229 120.3277 116.1274 109.9064 130.0476 120.0441 118.9529 123.3649 117.6796 119.6829 116.9314 123.3849 121.9737 118.1217 119.9045 121.296 120.2777 118.4229 120.7327 119.2931 119.9741 118.8803 120.1806 120.9391 119.9226 119.9509 120.1263 119.7108 119.6027 120.6865 120.2987 119.5478 120.1532 120.7866 119.2891 119.9237 119.2027 120.3562 120.4411 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 2 2 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 4 4 10 10 4 4 9 9 3 3 5 5 7 7 12 12 7 7 11 11 1 1 6 6 6 6 23 23 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 29 29 12 12 30 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 7 5 8 7 21 22 7 21 22 7 21 22 9 10 9 10 9 10 3 8 3 8 3 8 1 13 1 13 14 23 14 23 11 12 11 12 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 18 29 18 29 18 30 18 30 14 28 14 28 13 28 13 28 17 31 17 31 16 31 16 176.4876 179.2145 -0.2726 174.3683 55.1372 -61.6489 -62.8599 177.909 61.1229 53.976 -65.2551 177.9588 82.7891 -95.4355 -39.4756 142.2998 -157.5731 24.2023 -109.5767 69.9697 10.3815 -170.0721 127.0862 -53.3673 1.8283 -178.4942 -179.8785 -0.201 178.3991 -1.7335 0.0476 179.915 -166.5972 14.0122 13.9599 -165.4307 -179.8887 0.7979 -0.4634 -179.7768 179.309 -0.8109 -0.0889 179.7912 179.9114 -0.0442 0.2257 -179.7299 0.0752 179.883 -179.7899 0.0178 0.611 -179.5644 179.9367 -0.2386 0.4996 -179.7901 -179.3797 0.3306 -0.0904 -179.9901 179.8648 -0.0348 -0.0536 179.845 -179.861 0.0376 -0.1935 179.7746 179.9829 -0.0489 -0.357 179.6749 179.9346 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.61959999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.718546 0.000000 5.663499 1.390441 0.000000 3.056676 4.607986 3.461509 0.000000 3.448536 3.651267 2.375039 1.536319 0.000000 2.713397 5.960248 4.701044 1.500921 2.499248 0.000000 4.466548 2.275809 1.304254 2.515998 1.514972 3.842234 0.000000 4.410740 2.802789 2.502967 3.084647 2.568557 4.468182 1.484194 0.000000 1.729264 6.860317 5.624652 2.536817 3.262830 1.403194 4.616852 5.004971 0.000000 4.002888 6.625159 5.332328 2.523691 3.423802 1.404422 4.741781 5.580548 2.403168 0.000000 3.650660 4.052481 3.663412 3.452168 3.029933 4.559561 2.507979 1.404474 4.690079 5.861785 0.000000 5.585835 2.802801 3.079989 4.025010 3.763978 5.492055 2.501107 1.404291 6.143708 6.498860 2.427277 0.000000 2.685007 8.157038 6.872241 3.830425 4.517432 2.452288 5.941853 6.393722 1.396543 2.803674 6.026650 7.539656 0.000000 4.500295 7.953523 6.626803 3.810463 4.626430 2.434941 6.033113 6.851022 2.771236 1.397176 6.978181 7.828923 2.421368 0.000000 3.985059 8.637586 7.303124 4.323152 5.076484 2.822236 6.544980 7.199978 2.406192 2.426470 7.051073 8.284366 1.397306 1.399276 0.000000 4.348337 4.990435 4.867482 4.572228 4.385540 5.629470 3.788369 2.426654 5.616325 6.964410 1.396649 2.797399 6.900177 8.038713 8.014027 0.000000 6.059316 4.047470 4.447776 5.015755 4.919835 6.404044 3.784656 2.427467 6.871794 7.504826 2.798387 1.397265 8.249143 8.783089 9.112907 2.421122 0.000000 5.531222 4.991732 5.186734 5.246987 5.173001 6.465497 4.288145 2.803970 6.644544 7.712725 2.423506 2.422791 7.966575 8.879325 8.993327 1.398996 1.398123 0.000000 2.739900 4.831460 3.897289 1.113236 2.186842 2.159534 2.742739 2.725476 2.753169 3.347854 2.848476 3.564962 4.108311 4.522232 4.827919 3.743831 4.310126 4.387258 0.000000 4.112432 4.454856 3.411831 1.110346 2.176595 2.160624 2.753598 3.401943 3.424916 2.649954 4.101676 4.020640 4.592587 4.032912 4.828113 5.152402 5.085979 5.574620 1.761872 0.000000 4.178530 3.848953 2.459707 2.179833 1.112719 2.737328 2.176429 3.509417 3.633940 3.243467 4.081593 4.609219 4.682989 4.374299 4.985906 5.458438 5.862463 6.218464 3.106559 2.540515 0.000000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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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 0.74381 1.22405 0.97438 1.00964 1.08604 0.92642 1.79254 1.79746 1.79911 0.22744 0.22756 0.22746 0.80062 0.85816 0.87892 0.72268 0.84309 0.87669 1.13246 0.85928 0.95938 0.93696 1.02637 1.06941 1.30479 0.30695 0.30864 0.51478 1.16009 0.82987 0.92234 0.77442 0.83231 1.09659 0.88155 0.04151 0.24001 0.26980 1.17423 0.81412 0.71876 0.70690 0.87344 0.91843 0.89650 0.08523 0.21535 0.18491 1.17426 0.81410 0.72359 0.67841 0.85831 0.91999 0.89710 0.10420 0.19419 0.15253 1.17436 0.81388 0.75728 0.33305 0.92528 0.83987 0.83579 -0.13051 -0.10384 -0.09038 1.17437 0.81390 0.76622 0.35952 0.90937 0.87369 0.79075 -0.00078 0.04900 0.22211 1.17431 0.81389 0.75437 0.41357 0.86239 0.88170 0.88182 0.02208 -0.04630 -0.11110 1.17435 0.81379 0.74513 0.69361 0.86487 0.86050 0.87759 0.04562 0.13061 0.16556 1.17437 0.81401 0.75380 0.53955 0.92031 0.85417 0.85238 0.04476 0.23092 0.23744 1.17435 0.81395 0.75357 0.54702 0.86451 0.88390 0.88076 0.17854 0.08752 0.20790 1.17437 0.81398 0.75594 0.53865 0.83497 0.91312 0.87532 0.11998 0.13363 0.19022 1.17435 0.81404 0.75278 0.50882 0.90494 0.86581 0.86050 -0.03279 0.19536 0.19662 1.17438 0.81413 0.75529 0.50787 0.93436 0.84811 0.84123 0.08713 0.14319 0.12996 1.17438 0.81415 0.75536 0.52304 0.93869 0.84307 0.84031 0.12528 0.09947 0.11595 1.17438 0.81411 0.75479 0.51165 0.84628 0.90025 0.87827 0.08614 0.15334 0.12442 1.17438 0.81411 0.75459 0.51800 0.85606 0.88707 0.88078 0.19173 0.02002 0.15257 1.17439 0.81413 0.75644 0.52454 0.85169 0.90068 0.86599 0.16557 0.13304 0.05618 0.50660 0.23796 0.51181 0.25330 0.50702 0.24376 0.51014 0.25668 0.51817 0.23453 0.51781 0.23780 0.51465 0.22149 0.51458 0.23247 0.51852 0.24920 0.51815 0.24581 0.51928 0.24770 0.51948 0.24894 0.51938 0.24798 0.47254 0.14963 -0.9305 0.4625 0.7282 1.2689 -99.2930 -104.5213 -109.2391 -1.2564 4.2984 5.9350 5.0582 -0.1702 -4.8880 -1.2564 4.2984 5.9350 -43.6579 61.4695 75.5032 47.3424 1.4575 36.8406 11.5627 7.4625 29.2045 -6.5771 -5269.5871 -1314.4838 -695.4463 -174.4210 -173.5557 7.6716 -161.9357 -333.5002 -205.3260 -1046.7350 -1030.7965 -362.0270 7.6523 -95.0229 -33.4478 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 0 245.61959999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.134450 0.000000 5.927621 1.470260 0.000000 3.182907 4.655582 3.398176 0.000000 3.658042 3.710604 2.343428 1.562179 0.000000 2.822771 5.980119 4.608755 1.518452 2.547974 0.000000 4.776941 2.357914 1.328899 2.577189 1.530056 3.914062 0.000000 4.845963 2.907728 2.555370 3.282775 2.615331 4.698153 1.489105 0.000000 1.839918 7.022888 5.653771 2.585170 3.367221 1.415435 4.781236 5.336145 0.000000 4.121320 6.490566 5.111815 2.551131 3.443566 1.421976 4.748066 5.758965 2.407933 0.000000 3.919163 4.310743 3.779940 3.390290 2.964261 4.583952 2.513657 1.428715 4.851568 5.862679 0.000000 6.164530 2.785060 3.146719 4.495309 3.935612 5.977973 2.569359 1.429342 6.688804 6.957753 2.445707 0.000000 2.777289 8.279191 6.864663 3.889974 4.617086 2.485577 6.092882 6.723688 1.407750 2.818079 6.217189 8.087738 0.000000 4.632872 7.823965 6.415734 3.861291 4.668601 2.477869 6.063395 7.067091 2.793666 1.411461 7.044297 8.314067 2.444458 0.000000 4.102303 8.631032 7.191397 4.387597 5.153674 2.869660 6.640975 7.484229 2.429049 2.445641 7.197205 8.813928 1.413120 1.413625 0.000000 4.650303 5.268624 5.007999 4.622849 4.366196 5.764114 3.819419 2.473444 5.875427 7.089432 1.409003 2.825294 7.200237 8.234236 8.284361 0.000000 6.644449 4.117760 4.548965 5.476877 5.071371 6.916475 3.853353 2.468484 7.456378 8.011339 2.814362 1.410572 8.857525 9.336288 9.714124 2.438570 0.000000 6.008844 5.200141 5.328589 5.543021 5.257481 6.838196 4.352762 2.864497 7.118245 8.081722 2.448346 2.455250 8.478353 9.313606 9.490833 1.413863 1.413380 0.000000 2.813607 4.990468 3.922404 1.104222 2.195136 2.167973 2.850348 3.019312 2.792576 3.386302 2.796492 4.172628 4.169187 4.590090 4.904494 3.833931 4.918329 4.792040 0.000000 4.222651 4.388297 3.253505 1.105180 2.176393 2.154760 2.758026 3.557800 3.445092 2.653203 3.992984 4.528906 4.622790 4.053192 4.861217 5.175219 5.591096 5.877647 1.780943 0.000000 4.351639 3.800148 2.332067 2.183509 1.103685 2.743997 2.138909 3.498822 3.681870 3.212160 4.014093 4.704956 4.721709 4.353160 4.997475 5.422798 5.949276 6.259583 3.095421 2.527732 0.000000 3.057253 4.408312 3.134481 2.195568 1.105381 2.808960 2.182248 2.873242 3.151025 3.892802 2.768156 4.285944 4.356495 4.922256 5.115490 4.110518 5.249581 5.191588 2.535281 3.091588 1.776975 0.000000 4.987915 6.011822 4.717842 2.727520 3.531512 2.166684 4.600309 5.724063 3.401926 1.096600 6.081720 6.787915 3.914676 2.176716 3.439096 7.343051 7.931069 8.187234 3.666930 2.397451 3.155572 4.238130 0.000000 2.903714 4.869806 4.036295 2.951969 2.574460 3.873788 2.724882 2.194179 3.928762 5.222769 1.094066 3.446598 5.248824 6.287546 6.300510 2.156326 3.908146 3.427960 2.410727 3.800954 3.619095 2.075101 5.608643 0.000000 6.975431 2.079526 2.889651 4.909645 4.293394 6.408800 2.796850 2.180332 7.283499 7.217188 3.435722 1.089485 8.662166 8.604959 9.251409 3.914746 2.170779 3.439490 4.774273 4.737610 4.864598 4.822016 6.887818 4.354442 0.000000 2.876195 9.103020 7.706232 4.758776 5.398130 3.466237 6.846837 7.342987 2.174092 3.911809 6.659152 8.717683 1.093889 3.442880 2.187001 7.512054 9.377007 8.851900 4.879357 5.577160 5.579575 4.960579 5.008384 5.632181 9.377209 0.000000 5.728013 8.367347 6.994955 4.726756 5.486323 3.463423 6.811207 7.907604 3.888789 2.176020 8.002409 9.100879 3.438585 1.095155 2.179850 9.221456 10.182333 10.249091 5.520655 4.733583 5.027015 5.835648 2.504943 7.293262 9.295338 4.352999 0.000000 4.950757 9.677138 8.228792 5.482633 6.209977 3.964695 7.709354 8.561311 3.422152 3.442569 8.237628 9.900789 2.173678 2.185746 1.095054 9.297019 10.790455 10.530922 5.980564 5.935652 5.999277 6.121749 4.350000 7.309329 10.340378 2.516494 2.522147 0.000000 4.415673 6.306708 5.933448 5.104409 4.967387 6.038324 4.683167 3.459796 5.895831 7.427713 2.169873 3.920907 7.124828 8.453510 8.323739 1.095646 3.435117 2.180759 4.230609 5.784013 6.035999 4.532590 7.820540 2.470089 5.010362 7.281484 9.489529 9.278359 0.000000 7.722955 4.533814 5.236491 6.437894 6.046574 7.907321 4.734969 3.455320 8.505307 8.944959 3.910321 2.168754 9.910114 10.295872 10.731933 3.433967 1.095978 2.178134 5.901091 6.438679 6.865710 6.290322 8.786503 5.004123 2.491094 10.448373 11.104941 11.814494 4.344874 0.000000 6.729650 6.203641 6.410542 6.534883 6.319986 7.781858 5.448497 3.960305 7.969588 9.053486 3.442260 3.448157 9.297540 10.255587 10.366525 2.183068 2.183539 1.095809 5.710540 6.875192 7.336979 6.200725 9.191867 4.330020 4.344186 9.594976 11.210013 11.386254 2.518017 2.515303 0.000000 7.839073 0.991443 1.927431 5.233410 4.269325 6.445348 3.109974 3.864404 7.557026 6.771124 5.249738 3.762103 8.738203 8.055653 8.956818 6.248074 5.066573 6.181175 5.712881 4.875248 4.112858 5.010228 6.186691 5.731484 2.973486 9.606526 8.489668 9.968549 7.275884 5.399494 7.172298 0.000000 0.6569137 0.2050558 0.1626410 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= 211 211 211 212 212 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 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= 8661 LenP2D= 27878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.19D-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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1168.63583610204 -1168.71193985272 -0.076103750673 -1168.89319064351 -0.181250790788 -1168.90000955331 -0.006818909806 -1168.93509581482 -0.035086261513 -1168.93797600938 -0.002880194555 -1168.93835689560 -0.000380886223 -1168.93837541932 -0.000018523719 -1168.93837782262 -0.000002403297 -1168.93819170764 0.000186114974 -1168.93819250588 -0.000000798240 -1168.93819225960 0.000000246286 -1168.93819275842 -0.000000498825 -1168.93819276282 -0.000000004396 -1168.93819276414 -0.000000001321 -1168.93819276441 -0.000000000265 -1168.93819276439 0.000000000014 -1168.93819276 17 1.164884421760e+03 -5.411601962175e+03 1.743758763513e+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= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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. -3.66096373e-01 1.81964739e-01 2.86492563e-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 7 6 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 0.033037202 -0.026383234 -0.020471008 0.038765023 0.030958419 0.011855092 -0.038189800 0.010241371 -0.007795604 0.004169398 -0.007712708 0.010858024 0.001638677 0.008912717 -0.009309283 0.004922626 0.000391919 0.007877741 -0.006769577 -0.012639955 -0.006767054 -0.004255545 0.014473338 0.000066197 -0.023258576 0.014567992 0.010608108 -0.001022684 0.003348366 0.002669967 -0.005869776 -0.002068685 -0.006488589 0.005529632 0.005015044 0.009480873 -0.003219251 -0.004604164 -0.005278249 -0.009525064 0.006707470 0.004539543 -0.009687124 -0.001398959 -0.002307307 -0.000845517 -0.007045792 -0.007146485 0.004982907 0.001067747 0.008049599 0.006771973 -0.008902549 0.000492066 -0.001827093 0.003669473 -0.003301376 -0.001859676 0.001761560 -0.003694976 0.005755674 -0.002484592 0.002659872 -0.001325089 -0.001237719 0.003229022 0.002037001 0.002161399 0.003022441 -0.001195150 0.000051426 -0.001844308 -0.000186634 -0.000286665 0.000108447 0.000087402 -0.002216263 -0.002135783 -0.003301608 0.001924392 0.001609767 -0.003893716 -0.001122366 -0.001427313 -0.000201918 -0.003450423 -0.003118514 0.003103925 -0.000306847 0.003636553 0.003104033 -0.003999389 0.000391932 0.002528325 -0.019392323 -0.000069395 0.038765023 0.010070731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.95310506434 -1168.95313281011 -0.000027745777 -1168.95313234526 0.000000464853 -1168.95313299071 -0.000000645453 -1168.95313301492 -0.000000024209 -1168.95313302058 -0.000000005660 -1168.95313302142 -0.000000000835 -1168.95313302145 -0.000000000033 -1168.95313302145 0.000000000005 -1168.95313302 9 1.164008744313e+03 -5.346535117418e+03 1.711705537618e+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= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74383 1.22402 0.97466 1.01012 1.08645 0.93166 1.79327 1.79472 1.79956 0.22796 0.22820 0.22783 0.80262 0.81800 0.87981 0.79097 0.82726 0.91542 1.13251 0.85926 0.96269 0.93522 1.05005 1.05632 1.27229 0.36767 0.29945 0.51264 1.16030 0.82967 0.93391 0.81502 0.83414 1.03748 0.86763 0.12976 0.21233 0.26284 1.17425 0.81412 0.72020 0.70885 0.85661 0.92392 0.89583 0.08174 0.22958 0.18200 1.17427 0.81411 0.72388 0.68817 0.84991 0.92383 0.89523 0.09935 0.18466 0.16458 1.17441 0.81392 0.75694 0.36943 0.91449 0.83924 0.82519 -0.11678 -0.12482 -0.06944 1.17445 0.81388 0.76952 0.38537 0.90090 0.86120 0.78167 0.01124 0.02840 0.18385 1.17437 0.81389 0.75234 0.45545 0.88327 0.88234 0.83330 -0.07762 -0.09171 0.05051 1.17451 0.81379 0.74333 0.73887 0.84387 0.82048 0.86228 0.05609 0.10454 0.15646 1.17440 0.81403 0.75376 0.55465 0.90887 0.85291 0.84632 0.04660 0.21480 0.23729 1.17438 0.81394 0.75279 0.57679 0.91023 0.88724 0.81283 0.16794 0.06269 0.21493 1.17440 0.81399 0.75631 0.56525 0.86741 0.93507 0.80350 0.06314 0.15902 0.21366 1.17438 0.81407 0.75407 0.52076 0.89130 0.87087 0.85398 -0.02936 0.18318 0.19825 1.17441 0.81416 0.75548 0.51922 0.92180 0.85305 0.83201 0.08137 0.14939 0.13135 1.17442 0.81417 0.75567 0.53573 0.92898 0.84177 0.83276 0.13341 0.08522 0.12811 1.17440 0.81411 0.75353 0.53178 0.88124 0.91071 0.81756 0.02232 0.16570 0.18896 1.17441 0.81412 0.75349 0.53461 0.89963 0.89002 0.81672 0.16733 -0.00647 0.19568 1.17443 0.81414 0.75734 0.53493 0.88953 0.90396 0.80382 0.11015 0.10332 0.14502 0.51057 0.22847 0.51297 0.25439 0.51007 0.24046 0.51199 0.25192 0.51480 0.24271 0.51596 0.23527 0.51062 0.18675 0.51158 0.23365 0.51514 0.25333 0.51476 0.24991 0.51605 0.25419 0.51596 0.25682 0.51581 0.25382 0.48434 0.14203 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 N C 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 -0.076349 -0.448108 -0.083081 -0.587100 -0.517989 0.617416 0.089513 0.323856 -0.314225 -0.403634 -0.373760 -0.351745 -0.231517 -0.232231 -0.230221 -0.260316 -0.239531 -0.236639 0.260966 0.232639 0.249472 0.236089 0.242496 0.248770 0.302625 0.254775 0.231535 0.235331 0.229754 0.227218 0.230364 0.373627 0.00000 -5.12263035e-01 2.48180905e-01 2.62016657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3020 0.6308 0.6660 1.5927 -95.3865 -104.9853 -112.5205 -3.6951 4.6347 6.3023 8.9110 -0.6879 -8.2231 -3.6951 4.6347 6.3023 -28.0800 72.6160 71.5704 43.3367 4.0520 28.8808 4.9102 14.9632 34.8536 -2.7261 -5558.3457 -1385.7137 -677.5686 -224.0266 -195.1202 -21.8365 -193.7177 -440.2441 -276.5915 -1196.1520 -1141.3421 -364.1991 0.0416 -122.1384 -6.7650 0 -1168.953133 7.167E-9 4.58E-5 6.6250741,-0.5114027,-6.1136714,-2.7472147,3.4457712,4.685628 C01 [X(C15H14Cl1N1O1)] -0.512263 0.2481809 0.2620167 @ -0.000003474 -0.000040801 -0.000028486 -0.000062580 -0.000149317 -0.000058873 0.000130524 -0.000041983 0.000035528 -0.000051461 -0.000038832 0.000048554 0.000050235 0.000048078 -0.000087607 0.000081602 -0.000003079 -0.000049541 -0.000031042 -0.000049282 0.000165160 0.000038019 0.000046330 -0.000006493 -0.000136786 0.000114135 0.000071880 -0.000034643 0.000006546 0.000008197 0.000015773 0.000012673 -0.000022366 -0.000040603 -0.000011682 -0.000040426 0.000066488 -0.000074220 -0.000042369 0.000038130 -0.000044026 -0.000022889 0.000013043 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AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225563 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17373.inp" -scrdir="/scratch/" chk=000225563-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225563 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 14 12 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 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 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 2 0 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| 0.000210 0.000061 0.064639 0.018420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.716151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.8677081474 216 500 216 68 68 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 0 245.61959999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.134449 0.000000 5.927621 1.470259 0.000000 3.182908 4.655582 3.398176 0.000000 3.658041 3.710605 2.343429 1.562179 0.000000 2.822770 5.980119 4.608755 1.518451 2.547973 0.000000 4.776941 2.357914 1.328900 2.577189 1.530056 3.914061 0.000000 4.845963 2.907728 2.555370 3.282775 2.615331 4.698152 1.489105 0.000000 1.839918 7.022888 5.653771 2.585171 3.367221 1.415435 4.781236 5.336145 0.000000 4.121320 6.490565 5.111815 2.551130 3.443566 1.421976 4.748066 5.758965 2.407933 0.000000 3.919162 4.310744 3.779941 3.390291 2.964261 4.583952 2.513657 1.428715 4.851568 5.862679 0.000000 6.164529 2.785061 3.146719 4.495309 3.935612 5.977972 2.569359 1.429342 6.688803 6.957752 2.445707 0.000000 2.777289 8.279191 6.864663 3.889975 4.617086 2.485577 6.092882 6.723689 1.407750 2.818080 6.217189 8.087738 0.000000 4.632871 7.823964 6.415734 3.861290 4.668601 2.477870 6.063394 7.067091 2.793666 1.411461 7.044297 8.314067 2.444458 0.000000 4.102303 8.631033 7.191398 4.387597 5.153674 2.869661 6.640975 7.484229 2.429049 2.445642 7.197205 8.813928 1.413121 1.413625 0.000000 4.650303 5.268625 5.008000 4.622849 4.366196 5.764114 3.819420 2.473444 5.875427 7.089432 1.409003 2.825294 7.200237 8.234236 8.284361 0.000000 6.644448 4.117761 4.548965 5.476877 5.071371 6.916474 3.853353 2.468484 7.456378 8.011338 2.814362 1.410572 8.857525 9.336287 9.714124 2.438570 0.000000 6.008844 5.200141 5.328590 5.543022 5.257482 6.838196 4.352762 2.864497 7.118245 8.081722 2.448346 2.455249 8.478353 9.313606 9.490833 1.413863 1.413380 0.000000 2.813606 4.990468 3.922404 1.104222 2.195135 2.167973 2.850347 3.019312 2.792576 3.386302 2.796492 4.172627 4.169187 4.590090 4.904494 3.833930 4.918328 4.792039 0.000000 4.222651 4.388297 3.253505 1.105179 2.176393 2.154760 2.758026 3.557800 3.445092 2.653203 3.992984 4.528906 4.622791 4.053192 4.861218 5.175219 5.591096 5.877647 1.780943 0.000000 4.351638 3.800148 2.332067 2.183509 1.103685 2.743996 2.138909 3.498822 3.681870 3.212160 4.014093 4.704955 4.721709 4.353160 4.997476 5.422798 5.949275 6.259583 3.095421 2.527732 0.000000 3.057252 4.408312 3.134482 2.195568 1.105381 2.808959 2.182248 2.873242 3.151025 3.892801 2.768156 4.285944 4.356495 4.922256 5.115490 4.110518 5.249580 5.191588 2.535280 3.091587 1.776974 0.000000 4.987915 6.011822 4.717842 2.727520 3.531513 2.166685 4.600310 5.724064 3.401926 1.096600 6.081721 6.787915 3.914676 2.176716 3.439096 7.343051 7.931069 8.187235 3.666931 2.397451 3.155573 4.238131 0.000000 2.903713 4.869807 4.036295 2.951971 2.574461 3.873788 2.724882 2.194179 3.928763 5.222770 1.094066 3.446597 5.248824 6.287547 6.300511 2.156326 3.908146 3.427960 2.410727 3.800954 3.619095 2.075102 5.608644 0.000000 6.975430 2.079526 2.889651 4.909645 4.293394 6.408799 2.796849 2.180332 7.283499 7.217188 3.435723 1.089485 8.662166 8.604959 9.251409 3.914747 2.170780 3.439490 4.774273 4.737609 4.864597 4.822016 6.887818 4.354442 0.000000 2.876196 9.103020 7.706232 4.758776 5.398130 3.466237 6.846837 7.342987 2.174092 3.911809 6.659152 8.717683 1.093889 3.442880 2.187001 7.512054 9.377006 8.851900 4.879357 5.577161 5.579575 4.960578 5.008385 5.632181 9.377209 0.000000 5.728013 8.367347 6.994956 4.726756 5.486323 3.463424 6.811207 7.907604 3.888789 2.176020 8.002410 9.100879 3.438586 1.095156 2.179850 9.221456 10.182333 10.249091 5.520655 4.733584 5.027015 5.835648 2.504943 7.293262 9.295338 4.352999 0.000000 4.950757 9.677138 8.228792 5.482633 6.209976 3.964695 7.709354 8.561311 3.422152 3.442569 8.237628 9.900788 2.173678 2.185746 1.095054 9.297019 10.790455 10.530922 5.980564 5.935652 5.999276 6.121749 4.350000 7.309329 10.340378 2.516494 2.522147 0.000000 4.415673 6.306709 5.933448 5.104409 4.967387 6.038324 4.683166 3.459796 5.895831 7.427713 2.169872 3.920906 7.124828 8.453510 8.323740 1.095645 3.435116 2.180759 4.230609 5.784013 6.035998 4.532590 7.820540 2.470088 5.010361 7.281484 9.489529 9.278359 0.000000 7.722954 4.533814 5.236491 6.437894 6.046574 7.907320 4.734969 3.455320 8.505307 8.944959 3.910321 2.168754 9.910114 10.295871 10.731933 3.433966 1.095978 2.178134 5.901090 6.438678 6.865709 6.290322 8.786503 5.004122 2.491094 10.448373 11.104940 11.814493 4.344873 0.000000 6.729650 6.203641 6.410542 6.534883 6.319987 7.781858 5.448497 3.960305 7.969588 9.053486 3.442260 3.448157 9.297541 10.255587 10.366526 2.183068 2.183538 1.095809 5.710540 6.875193 7.336979 6.200726 9.191868 4.330020 4.344186 9.594977 11.210013 11.386255 2.518017 2.515302 0.000000 7.839073 0.991443 1.927431 5.233409 4.269326 6.445347 3.109974 3.864404 7.557026 6.771123 5.249738 3.762104 8.738203 8.055652 8.956818 6.248074 5.066573 6.181176 5.712880 4.875247 4.112857 5.010228 6.186691 5.731484 2.973486 9.606526 8.489668 9.968548 7.275884 5.399494 7.172299 0.000000 C15H14ClNO 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 0 245.61959999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,4,5,6,8,9,7,1,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.2/rA:32ClON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s1s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6569137 0.2050558 0.1626410 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= 8661 LenP2D= 27878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.19D-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= 210 210 210 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1168.67532834844 -1168.72586569926 -0.050537350825 -1168.88639557229 -0.160529873024 -1168.41703321319 0.469362359099 -1168.89863307856 -0.481599865366 -1168.95248062094 -0.053847542388 -1168.95297562298 -0.000495002038 -1168.95310926116 -0.000133638177 -1168.95312597050 -0.000016709339 -1168.95311929372 0.000006676778 -1168.95311831227 0.000000981452 -1168.95311969229 -0.000001380025 -1168.95311969262 -0.000000000332 -1168.95311974324 -0.000000050618 -1168.95311974687 -0.000000003625 -1168.95311974695 -0.000000000080 -1168.95311974695 -0.000000000006 -1168.95311975 17 1.164008576484e+03 -5.346534689981e+03 1.711705285602e+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= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753406. 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= 5.67D+02 1.57D+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= 1.48D+02 2.26D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 7.50D-01 1.12D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 4.19D-04 2.11D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 6.69D-08 1.80D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 4.43D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.15D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.431 -14.901 214.641 17.032 5.909 91.606 404.971 -20.435 479.858 47.837 21.420 154.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2028.600S Sat Dec 9 20:17:37 2017 -100.70781 -18.79900 -14.04550 -9.97023 -9.94745 -9.93358 -9.92388 -9.92294 -9.92084 -9.91876 -9.91794 -9.90962 -9.90874 -9.90750 -9.90715 -9.90706 -9.90588 -9.90150 -9.18682 -7.01225 -6.99902 -6.99874 -0.97520 -0.81514 -0.80618 -0.77160 -0.76293 -0.72484 -0.68687 -0.67685 -0.67442 -0.66266 -0.59689 -0.56200 -0.55669 -0.54301 -0.53259 -0.49635 -0.48383 -0.46642 -0.43609 -0.43347 -0.41853 -0.41179 -0.40527 -0.39495 -0.38797 -0.38735 -0.37358 -0.36655 -0.36113 -0.35258 -0.34300 -0.32819 -0.32431 -0.32152 -0.31883 -0.31368 -0.30313 -0.29450 -0.29126 -0.27311 -0.24886 -0.23550 -0.22728 -0.22495 -0.22221 -0.20271 -0.07604 -0.05158 -0.04880 -0.03715 -0.02266 0.00603 0.02267 0.07310 0.08249 0.09507 0.10112 0.10452 0.11728 0.12098 0.12427 0.12826 0.13242 0.13662 0.14336 0.15417 0.15740 0.16132 0.17156 0.18177 0.19247 0.19645 0.20762 0.21759 0.23180 0.23402 0.23631 0.24863 0.25932 0.26840 0.27118 0.28072 0.28567 0.28967 0.29544 0.30956 0.32183 0.32708 0.33444 0.33684 0.34564 0.34724 0.35678 0.36168 0.36807 0.37344 0.37376 0.37717 0.38477 0.39097 0.39620 0.40186 0.40553 0.41762 0.42234 0.42644 0.42898 0.43306 0.44071 0.44871 0.46274 0.46887 0.49026 0.49519 0.51165 0.51564 0.53492 0.53894 0.54807 0.55638 0.57301 0.59030 0.60077 0.60259 0.61205 0.61923 0.62176 0.64639 0.65968 0.66836 0.68446 0.69451 0.70612 0.71327 0.72601 0.73898 0.75731 0.78101 0.80338 0.81286 0.85534 0.86953 0.89500 0.91260 0.91793 0.92399 0.93941 0.96719 0.99308 1.00485 1.01721 1.03200 1.06244 1.07803 1.11114 1.12054 1.13234 1.13789 1.15754 1.15954 1.19203 1.22159 1.25974 1.27732 1.29157 1.34141 1.37092 1.40195 1.43991 1.48501 1.51356 1.62802 5.88534 5.91321 5.96506 8.83633 22.27138 22.35442 22.51317 22.52827 22.55771 22.56163 22.60745 22.63472 22.65723 22.66134 22.68093 22.69300 22.69511 22.76794 22.78039 31.49565 41.45003 217.74129 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 N C 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 -0.076344 -0.448088 -0.083035 -0.587148 -0.517934 0.617339 0.089351 0.324139 -0.314176 -0.403561 -0.374010 -0.351708 -0.231502 -0.232220 -0.230233 -0.260236 -0.239567 -0.236673 0.260953 0.232646 0.249472 0.236048 0.242472 0.248835 0.302544 0.254788 0.231525 0.235343 0.229727 0.227251 0.230383 0.373621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C C C C C C C -0.076344 -0.074468 -0.083035 -0.093550 -0.032413 0.617339 0.089351 0.324139 -0.314176 -0.161089 -0.125175 -0.049164 0.023286 -0.000695 0.005109 -0.030509 -0.012316 -0.006290 0.00000 -4.38566375e-01 3.93117263e-01 2.13382419e-01 2.40431192e+02 -1.49006761e+01 2.14641135e+02 1.70315450e+01 5.90851922e+00 9.16056034e+01 -4.4272 -0.0014 0.0009 0.0020 3.5818 7.3077 17.6680 31.4111 41.9209 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 17.6465 31.3738 41.9148 64.9329 85.7688 103.3784 153.7737 172.2537 229.2426 242.4230 270.1706 300.1407 321.0475 356.8632 376.0133 401.7309 420.7249 425.7070 448.2892 462.5036 484.8039 527.1831 559.2936 611.6169 618.8139 653.8204 677.3796 699.3046 715.4471 732.9970 758.7592 781.7797 788.1477 832.3433 855.6027 866.5438 883.9562 937.9327 947.7581 985.3965 985.8804 988.4844 991.3730 1003.5851 1008.6742 1022.5642 1026.9461 1038.9391 1066.2443 1092.9280 1118.0179 1157.9788 1173.6419 1175.7615 1208.2078 1213.8290 1256.1565 1262.5494 1267.6894 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