Gaussian 09 GINC-KIMIK2064 CBGUSER 000019444 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 319.10399999999976 0 1 AuxInfo=1/0/N:21,22,19,10,11,12,13,18,16,17,8,9,14,20,15,7,1,2,5,6,4,3/E:(4,5)(6,7)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,13.3,14.3,15.3,19.1,20.1,21.2,22.2/rA:32ClClN2N2N1N1CC3CC3C3C3C3C3C3C2C2C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s7;s7;s8;s8;s10;s11;s1s12s13;s4;s5s9;s6s9;s15;s15;s2s18;s19;s20s21;s7;s9;s10;s11;s12;s13;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26520.inp" -scrdir="/scratch/" chk=000019444.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019444 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 35 14 14 14 14 12 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 18 18 19 19 20 21 21 22 14 20 4 7 15 16 17 8 9 23 10 11 16 17 24 12 25 13 26 14 27 14 28 18 19 20 29 21 30 22 22 31 32 1.7208 1.7211 1.2402 1.4875 1.405 1.1607 1.1605 1.4916 1.5609 1.1028 1.3947 1.3949 1.4778 1.4772 1.0992 1.3949 1.0864 1.3948 1.0867 1.3949 1.0869 1.395 1.0871 1.3918 1.3918 1.3949 1.0877 1.3947 1.0868 1.3949 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 3 3 3 3 8 8 9 7 7 10 7 7 7 16 16 17 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 4 4 18 15 15 20 15 15 21 2 2 18 19 19 22 20 20 21 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 15 8 9 23 9 23 23 10 11 11 16 17 24 17 24 24 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 18 19 19 20 29 29 21 30 30 18 22 22 22 31 31 21 32 32 110.5849 108.6277 114.0181 107.8829 107.3698 113.5212 107.5047 106.0829 120.0001 119.9966 120.0032 111.2741 111.9284 107.6239 111.5507 106.9939 107.1752 119.9994 121.5334 118.4672 120.0021 120.7935 119.2042 120.0047 119.1989 120.7964 119.9996 119.1985 120.8019 120.0097 119.9992 119.9911 119.8014 119.7572 120.4414 119.7746 119.9035 120.3219 119.7823 120.7014 119.5163 120.0258 119.9774 119.9967 120.0006 119.9934 120.006 120.0044 120.8046 119.191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 5 6 5 6 16 17 16 17 9 9 9 9 1 2 1 2 -1 -1 -2 -2 179.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1663 179.901 180.145 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 7 4 4 4 3 3 3 3 9 9 23 23 3 3 3 8 8 8 23 23 23 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 4 4 19 19 4 4 18 18 15 15 29 29 15 15 30 30 2 2 18 18 19 19 31 31 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 7 7 7 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 8 9 23 18 19 10 11 10 11 10 11 16 17 24 16 17 24 16 17 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 20 29 20 29 21 30 21 30 2 22 2 22 22 31 22 31 21 32 21 32 20 32 20 32 179.9446 88.3038 -144.6198 -30.6705 90.0238 -90.0001 34.0386 -145.8987 -90.0583 90.0044 152.9363 -27.0011 -67.0347 58.5339 176.043 60.3298 -174.1017 -56.5925 178.1625 -56.269 61.2402 -179.9448 0.0256 -0.0075 179.9629 179.9451 -0.2076 0.0078 179.855 -0.003 179.9866 -179.9743 0.0153 0.0022 179.9603 -179.8474 0.1107 179.9785 0.013 -0.0109 -179.9763 -179.9782 -0.0127 0.0645 -179.9701 179.9766 0.0208 0.0007 -179.9551 -179.9744 -0.0064 0.0015 179.9695 -179.9415 -0.0022 0.0141 179.9535 -0.0023 179.9909 -179.9706 0.0225 179.9408 -0.0428 0.0015 -179.9822 0.0008 179.9847 -179.9924 -0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 12880 NPrTT= 65470 LenC2= 10766 LenP2D= 34003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00327 0.00458 0.00649 0.01659 0.02123 0.02149 0.02150 0.02152 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02166 0.02172 0.02175 0.02199 0.02261 0.02504 0.05151 0.05625 0.05968 0.06180 0.07104 0.07153 0.07735 0.07952 0.08403 0.09275 0.15479 0.15798 0.15914 0.15955 0.16000 0.16002 0.16003 0.16011 0.16095 0.16912 0.18230 0.19888 0.21861 0.22001 0.22968 0.23210 0.23756 0.23881 0.24534 0.24908 0.25000 0.25060 0.26092 0.27511 0.28377 0.31025 0.32634 0.33393 0.33479 0.33773 0.33900 0.34828 0.34976 0.35086 0.35155 0.35167 0.35183 0.35215 0.35258 0.35269 0.35610 0.39712 0.42261 0.42464 0.42535 0.42758 0.45917 0.46381 0.46468 0.46485 0.46541 0.46640 0.46744 0.47952 0.50849 0.86607 1.21891 1.27439 RFO step: Lambda=-5.86551793D-08. 1 2 3 0.00242276 0.00000280 0.00000000 0.00000166 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.44112 3.43947 2.44781 2.82894 2.72561 2.25130 2.25172 2.88165 2.99499 2.09527 2.68139 2.67785 2.79896 2.79905 2.09604 2.66705 2.06676 2.66857 2.07218 2.66164 2.06659 2.66139 2.06646 2.67929 2.68710 2.65544 2.06627 2.65861 2.06696 2.66239 2.68062 2.06894 2.06714 1.94919 2.00676 1.92575 1.86972 1.92942 1.94941 1.92149 1.86676 2.12035 2.08137 2.08146 1.96942 1.93732 1.86096 1.92935 1.87649 1.88611 2.10282 2.09518 2.08513 2.10932 2.09599 2.07784 2.07632 2.10543 2.10143 2.07002 2.10940 2.10374 2.08006 2.07677 2.12634 1.99389 2.17993 2.10935 2.06934 2.08149 2.13235 2.07859 2.08194 2.12264 2.07756 2.07943 2.12619 2.10972 2.09591 2.07756 2.07317 2.10141 2.10861 3.13246 3.13298 3.11687 3.16976 -3.13641 1.96820 -2.18944 -0.16145 3.10343 -0.04509 0.69736 -2.44046 -1.38033 1.76504 2.83168 -0.30614 -0.97767 1.19908 -3.03386 1.13295 -2.97349 -0.92324 -3.04676 -0.87001 1.18023 3.13466 -0.01812 -0.01070 3.11970 -3.13037 0.02027 0.01491 -3.11764 0.00031 3.14103 -3.13015 0.01057 -0.00853 3.14077 3.12411 -0.00977 -3.14107 0.00626 0.00139 -3.13446 -3.13805 -0.00218 -0.00414 3.13172 3.14039 -0.00007 0.00542 -3.13504 -3.13599 -0.00106 -0.00175 3.13317 3.13800 -0.00491 -0.00477 3.13551 -0.00257 3.13698 -3.13734 0.00222 3.14100 0.00189 0.00072 -3.13838 0.00310 -3.14099 -3.13648 0.00262 -0.00003 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0.00027 0.00012 -0.00045 -0.00017 -0.00023 -0.00006 -0.00018 0.00181 0.00214 0.00169 0.00202 0.00162 0.00195 0.00037 0.00025 0.00023 0.00038 0.00026 0.00024 0.00041 0.00029 0.00027 0.00014 0.00005 -0.00018 -0.00028 -0.00013 -0.00029 0.00019 0.00003 0.00007 -0.00001 0.00016 0.00008 -0.00008 -0.00011 0.00008 0.00005 0.00000 0.00004 0.00008 0.00012 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00007 0.00011 0.00005 0.00010 0.00014 -0.00003 0.00001 0.00000 -0.00009 0.00007 -0.00003 -0.00007 0.00001 -0.00012 -0.00003 -0.00010 0.00002 -0.00001 0.00012 0.00009 -0.00003 0.00001 -0.00012 -0.00015 -0.00015 0.00008 -0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00013 0.00026 -0.00008 0.00005 0.00001 0.00018 -0.00004 -0.00011 0.00003 0.00000 -0.00003 0.00018 -0.00012 0.00007 -0.00007 0.00001 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-0.00001 0.00005 0.00012 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00010 0.00005 -0.00023 0.00008 -0.00002 0.00046 -0.00013 -0.00016 0.00009 -0.00003 -0.00006 0.00040 -0.00022 0.00013 -0.00024 -0.00001 -0.00006 0.00002 0.00011 -0.00013 0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00004 -0.00009 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00007 -0.00004 -0.00026 0.00027 0.00024 0.00014 0.00062 0.00047 0.00013 -0.00001 0.00275 0.00329 0.00250 0.00305 0.00248 0.00303 0.00147 0.00129 0.00118 0.00152 0.00134 0.00122 0.00153 0.00136 0.00124 0.00027 0.00010 -0.00027 -0.00044 -0.00026 -0.00042 0.00027 0.00011 0.00011 0.00000 0.00027 0.00016 -0.00010 -0.00014 0.00006 0.00002 0.00000 0.00006 0.00012 0.00017 -0.00001 -0.00006 0.00003 -0.00002 -0.00010 -0.00013 0.00003 0.00001 0.00008 0.00012 -0.00006 -0.00002 0.00008 0.00001 0.00010 0.00004 0.00005 0.00009 0.00001 0.00005 -0.00009 -0.00004 -0.00002 0.00003 -0.00001 -0.00006 -0.00005 -0.00010 3.44103 3.43939 2.44789 2.82907 2.72551 2.25133 2.25177 2.88162 2.99490 2.09525 2.68146 2.67784 2.79901 2.79917 2.09602 2.66701 2.06675 2.66856 2.07217 2.66166 2.06659 2.66138 2.06647 2.67935 2.68709 2.65543 2.06629 2.65860 2.06696 2.66241 2.68060 2.06895 2.06714 1.94910 2.00682 1.92552 1.86980 1.92940 1.94988 1.92137 1.86660 2.12044 2.08135 2.08140 1.96982 1.93710 1.86109 1.92911 1.87647 1.88605 2.10284 2.09529 2.08500 2.10936 2.09594 2.07785 2.07636 2.10542 2.10141 2.07004 2.10940 2.10373 2.08008 2.07680 2.12630 1.99389 2.17996 2.10931 2.06938 2.08140 2.13241 2.07859 2.08193 2.12265 2.07757 2.07945 2.12616 2.10975 2.09590 2.07753 2.07317 2.10142 2.10859 3.13239 3.13294 3.11662 3.17003 -3.13616 1.96834 -2.18883 -0.16098 3.10356 -0.04510 0.70011 -2.43717 -1.37782 1.76808 2.83417 -0.30311 -0.97620 1.20037 -3.03268 1.13447 -2.97215 -0.92202 -3.04522 -0.86866 1.18148 3.13493 -0.01802 -0.01098 3.11926 -3.13063 0.01985 0.01518 -3.11753 0.00043 3.14103 -3.12988 0.01073 -0.00864 3.14063 3.12416 -0.00976 -3.14107 0.00632 0.00151 -3.13429 -3.13806 -0.00225 -0.00411 3.13170 3.14029 -0.00019 0.00545 -3.13503 -3.13590 -0.00093 -0.00182 3.13315 3.13807 -0.00490 -0.00466 3.13555 -0.00252 3.13707 -3.13733 0.00227 3.14091 0.00186 0.00070 -3.13835 0.00309 -3.14106 -3.13652 0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.009572 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 18 18 19 19 20 21 21 22 14 20 4 7 15 16 17 8 9 23 10 11 16 17 24 12 25 13 26 14 27 14 28 18 19 20 29 21 30 22 22 31 32 1.821 1.8201 1.2953 1.497 1.4423 1.1913 1.1916 1.5249 1.5849 1.1088 1.4189 1.4171 1.4811 1.4812 1.1092 1.4113 1.0937 1.4121 1.0966 1.4085 1.0936 1.4083 1.0935 1.4178 1.422 1.4052 1.0934 1.4069 1.0938 1.4089 1.4185 1.0948 1.0939 -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 = 0.0001|-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 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 4 3 3 3 3 8 8 9 7 7 10 7 7 7 16 16 17 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 4 4 18 15 15 20 15 15 21 2 2 18 19 19 22 20 20 21 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 15 8 9 23 9 23 23 10 11 11 16 17 24 17 24 24 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 18 19 19 20 29 29 21 30 30 18 22 22 22 31 31 21 32 32 111.6806 114.9791 110.3375 107.1273 110.5474 111.693 110.0935 106.9572 121.4871 119.2539 119.2587 112.8394 111.0002 106.6253 110.5436 107.5148 108.0663 120.4827 120.0451 119.4691 120.8552 120.0911 119.0517 118.9646 120.6322 120.4032 118.6032 120.8599 120.5354 119.1786 118.9901 121.8304 114.2414 124.9008 120.8566 118.5646 119.2608 122.1746 119.0943 119.2862 121.6183 119.0357 119.1425 121.8218 120.878 120.0865 119.0353 118.7838 120.4016 120.8144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 5 6 5 16 17 16 9 9 9 1 2 1 -1 -1 -2 179.4769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5065 178.5836 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 7 4 4 4 3 3 3 3 9 9 23 23 3 3 3 8 8 8 23 23 23 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 4 4 19 19 4 4 18 18 15 15 29 29 15 15 30 30 2 2 18 18 19 19 31 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 7 7 7 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 8 9 23 18 19 10 11 10 11 10 11 16 17 24 16 17 24 16 17 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 20 29 20 29 21 30 21 30 2 22 2 22 22 31 22 31 21 32 21 32 20 32 20 -179.7028 112.7698 -125.4459 -9.2504 177.8136 -2.5835 39.9559 -139.828 -79.0869 101.1292 162.2436 -17.5403 -56.0162 68.7019 -173.8275 64.9135 -170.3684 -52.8978 -174.5663 -49.8481 67.6225 179.6029 -1.0384 -0.6132 178.7455 -179.3568 1.1614 0.8544 -178.6274 0.0179 179.9679 -179.3445 0.6055 -0.489 179.9528 178.9981 -0.56 -179.9701 0.3585 0.0798 -179.5915 -179.7971 -0.1252 -0.2375 179.4345 179.9309 -0.0039 0.3103 -179.6245 -179.6787 -0.0605 -0.1005 179.5177 179.794 -0.2813 -0.2731 179.6516 -0.1473 179.736 -179.7563 0.127 179.9658 0.1085 0.0412 -179.8161 0.1777 -179.9657 -179.7068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.10399999999976 AuxInfo=1/0/N:21,22,19,10,11,12,13,18,16,17,8,9,14,20,15,7,1,2,5,6,4,3/E:(4,5)(6,7)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,13.3,14.3,15.3,19.1,20.1,21.2,22.2/rA:32ClClN2N2N1N1CC3CC3C3C3C3C3C3C2C2C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s7;s7;s8;s8;s10;s11;s1s12s13;s4;s5s9;s6s9;s15;s15;s2s18;s19;s20s21;s7;s9;s10;s11;s12;s13;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.192410 0.000000 6.745477 5.587529 0.000000 7.076737 5.121110 1.240208 0.000000 6.859951 7.993582 3.766897 5.004295 0.000000 9.353607 8.654888 3.661168 4.287697 4.366434 0.000000 6.002183 6.905244 1.487526 2.246802 3.519009 3.531356 0.000000 4.510630 7.079032 2.498723 3.084610 3.777060 4.937841 1.491553 0.000000 6.778846 7.951469 2.464771 3.484373 2.638468 2.637663 1.560897 2.553315 0.000000 4.000112 6.465511 2.897171 3.551405 3.603039 5.792912 2.500029 1.394687 3.378928 0.000000 3.999917 8.164363 3.719240 4.069458 4.826056 5.685079 2.500192 1.394929 3.378576 2.415918 0.000000 2.703371 7.073681 4.258335 4.770438 4.552041 7.118486 3.781872 2.415860 4.605517 1.394917 2.789665 0.000000 2.703250 8.654022 4.855166 5.167697 5.570492 7.030962 3.781967 2.416032 4.605235 2.789803 1.394834 2.416032 0.000000 1.720811 8.159888 5.071912 5.459406 5.453945 7.655884 4.281373 2.789820 5.109509 2.416151 2.416037 1.394948 1.394971 0.000000 8.014365 3.995839 2.150614 1.404955 5.620318 4.932411 3.508920 4.300174 4.542338 4.445190 5.382054 5.612853 6.380523 6.479337 0.000000 6.699524 7.866131 2.983538 4.200964 1.160651 3.466070 2.508836 3.025073 1.477822 3.253752 4.045285 4.385841 5.001314 5.142875 5.004479 0.000000 8.216012 8.247654 2.908284 3.730454 3.466616 1.160461 2.518076 3.848226 1.477206 4.700727 4.627554 5.999282 5.942079 6.526734 4.579889 2.443331 0.000000 7.802344 2.703797 3.009190 2.419660 6.084660 6.182128 4.336200 4.747263 5.459506 4.509195 5.847732 5.457953 6.607034 6.438264 1.391820 5.667949 5.725863 0.000000 9.345114 4.510794 3.008438 2.419120 6.197996 4.701440 4.334603 5.394370 5.063017 5.660465 6.462503 6.902815 7.574424 7.766385 1.391821 5.573404 4.682773 2.416047 0.000000 8.987060 1.721084 4.237345 3.694360 7.025673 7.067686 5.643584 6.106202 6.638712 5.767814 7.235302 6.656883 7.962205 7.705898 2.410631 6.731018 6.754796 1.394906 2.789711 0.000000 10.354640 3.999934 4.236681 3.693865 7.123962 5.816861 5.642203 6.621655 6.316542 6.706254 7.740470 7.884890 8.781381 8.845538 2.410541 6.651487 5.896501 2.789768 1.394692 2.416005 0.000000 10.194974 2.703127 4.733033 4.188395 7.498219 6.910844 6.193959 6.923857 7.008411 6.751858 8.075151 7.778472 8.951291 8.819084 2.783440 7.166878 6.827731 2.415987 2.415794 1.394882 1.394818 0.000000 6.420255 7.354352 2.099633 2.329982 4.510692 3.515071 1.102828 2.104875 2.146248 3.343807 2.579761 4.489736 3.953669 4.731197 3.701796 3.421833 2.689811 4.689155 4.401962 6.003070 5.781351 6.461720 0.000000 6.591613 8.913784 3.403754 4.301477 3.139875 3.141537 2.164181 2.754120 1.099230 3.747590 3.132914 4.768050 4.301705 4.996497 5.484443 2.083706 2.085531 6.396095 6.038045 7.631422 7.333783 8.042057 2.447192 0.000000 4.841316 5.755510 2.614757 3.390244 3.201036 5.648467 2.733240 2.170337 3.463243 1.086419 3.410535 2.137945 3.875942 3.390089 3.995934 3.050372 4.628203 3.943169 5.158508 5.082260 6.073681 6.041475 3.721205 4.086883 0.000000 4.849341 8.804498 4.059707 4.298299 5.347403 5.434399 2.720673 2.163095 3.449010 3.406002 1.086742 3.876330 2.146109 3.395454 5.686928 4.421103 4.479853 6.345986 6.623652 7.737761 7.966886 8.454092 2.383247 3.008906 4.319553 0.000000 2.866636 6.900494 4.890079 5.410673 4.881540 7.866356 4.645086 3.395407 5.398988 2.146297 3.876538 1.086950 3.406390 2.163316 6.046889 4.946623 6.764303 5.670196 7.346807 6.725355 8.188580 7.917123 5.436996 5.649192 2.443033 4.963236 0.000000 2.866566 9.591903 5.798841 6.027318 6.498656 7.724404 4.645285 3.395715 5.398376 3.876808 2.146328 3.406548 1.087083 2.163506 7.280737 5.897599 6.673395 7.543940 8.446386 8.905616 9.681780 9.885433 4.634723 4.935423 4.963006 2.455401 4.313861 0.000000 6.854580 2.858911 3.126193 2.646816 5.987523 6.639569 4.229844 4.289487 5.480251 3.861543 5.322353 4.620750 5.896435 5.592963 2.151718 5.619017 6.014241 1.087748 3.399674 2.158937 3.877504 3.403932 4.657356 6.327745 3.379931 5.947605 4.768867 6.834011 0.000000 9.709015 5.597544 3.137898 2.659349 6.200129 3.937783 4.241312 5.497294 4.768614 5.989414 6.478498 7.299226 7.705597 8.064284 2.159357 5.459245 4.118716 3.404133 1.086782 3.876465 2.149365 3.397393 4.144318 5.681406 5.586478 6.478483 7.855752 8.520826 4.300767 0.000000 11.378511 4.857233 5.061808 4.570214 7.765687 6.028177 6.412298 7.506819 6.930918 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10.072018 4.721065 5.089553 5.022039 2.505638 4.347120 0.000000 9.420405 2.947042 3.857755 2.569980 7.440724 5.689085 4.721045 5.623487 5.837517 6.285236 6.219661 7.374528 7.323187 7.821193 2.172856 6.628675 5.609312 1.093425 3.452486 2.192377 3.926458 3.458338 4.357069 6.634807 6.187594 6.068521 8.049348 7.963299 0.000000 8.256529 5.732721 2.524363 2.791647 4.346014 5.250009 3.967000 4.633163 4.492634 4.386249 5.953795 5.559910 6.874897 6.685105 2.177145 4.190822 4.738920 3.452328 1.093787 3.912639 2.188411 3.457254 4.655636 5.553084 3.563216 6.444507 5.791185 7.898480 4.341593 0.000000 10.295127 4.964145 4.900695 4.703093 6.637841 7.209907 6.392634 7.045512 6.953476 6.722437 8.292648 7.732195 9.141697 8.872209 3.435529 6.632152 6.965717 3.928022 2.173083 3.422404 1.094837 2.172191 6.925654 8.036533 5.882835 8.748764 7.791529 10.132485 5.021261 2.529202 0.000000 11.620784 2.921171 6.091206 5.357876 8.653961 8.163151 7.529219 8.291969 8.329142 8.261363 9.325823 9.267191 10.237258 10.191326 3.920275 8.389596 8.128821 3.446298 3.450241 2.177460 2.190555 1.093885 7.729517 9.382225 7.637410 9.571768 9.478392 11.099357 4.360393 4.366820 2.510316 0.000000 0.3173041 0.1052993 0.0903049 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= 240 240 240 240 240 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 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= 12880 NPrTT= 65470 LenC2= 10559 LenP2D= 33256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.55D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1753.07051446653 -1752.73643876538 0.334075701150 -1753.17414886240 -0.437710097011 -1753.35662342700 -0.182474564603 -1753.37251260253 -0.015889175530 -1753.39959572804 -0.027083125507 -1753.40136313578 -0.001767407748 -1753.40164118132 -0.000278045539 -1753.40165692043 -0.000015739105 -1753.40166418921 -0.000007268781 -1753.40199546103 -0.000331271820 -1753.40199952289 -0.000004061862 -1753.40199821029 0.000001312605 -1753.40199982592 -0.000001615631 -1753.40199986980 -0.000000043883 -1753.40199987187 -0.000000002067 -1753.40199987233 -0.000000000462 -1753.40199987230 0.000000000027 -1753.40199987227 0.000000000034 -1753.40199987 19 1.748206144373e+03 -7.711751750571e+03 2.416053197383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99217955e-01 2.38690841e-01 -1.30051045e+00 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 17 7 7 7 7 6 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 0.030788598 0.031423402 0.005019042 -0.005867328 0.039652753 0.018307820 0.046128815 -0.027209730 0.043725850 -0.015455797 0.017665948 -0.040127828 0.007867074 0.009364917 0.066854696 -0.045485618 -0.049879411 -0.016153224 0.000802436 -0.019197409 -0.018004904 -0.008917173 -0.005194916 0.005704048 0.000267601 -0.000054646 0.007257930 -0.001238584 0.006880367 0.009310943 0.003543753 -0.002021286 -0.004964016 -0.003220196 0.006489541 0.010099838 0.009288675 -0.002393109 -0.010459462 -0.019693732 -0.019590741 -0.002767476 -0.028956036 0.012166287 -0.002569750 -0.009411832 -0.011769230 -0.063621767 0.042886273 0.049406913 0.017424204 0.010120860 0.013697704 0.002162357 -0.003941396 -0.016100981 -0.007916257 0.004161855 -0.029276311 -0.013983784 -0.002732674 -0.003147442 -0.001000680 -0.016360089 0.002359223 0.004804240 0.000402727 -0.002166746 -0.004804402 0.005660797 -0.000405583 -0.002710019 -0.004613536 -0.002202173 0.002799184 -0.000402029 -0.003503734 -0.005560319 0.001430838 0.004154517 0.003438315 0.004563240 0.002112318 -0.002451830 0.003843666 0.003529079 0.000304748 0.002872674 -0.004778183 -0.002490358 -0.004220659 -0.003439815 0.000047197 -0.004113202 0.003428479 0.002325664 0.066854696 0.019007194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1753.44070536439 -1753.44074156257 -0.000036198172 -1753.44074106326 0.000000499310 -1753.44074177850 -0.000000715241 -1753.44074190840 -0.000000129900 -1753.44074192096 -0.000000012561 -1753.44074192367 -0.000000002713 -1753.44074192385 -0.000000000176 -1753.44074192381 0.000000000039 -1753.44074192383 -0.000000000019 -1753.44074192 10 1.746671154106e+03 -7.598750438903e+03 2.360655084608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718858 -100.716981 -14.079051 -14.074416 -14.046673 -14.043902 -10.021398 -9.990561 -9.989176 -9.987316 -9.980390 -9.979831 -9.969903 -9.952234 -9.947212 -9.945576 -9.943267 -9.943238 -9.941913 -9.939521 -9.938354 -9.937585 -9.197845 -9.195981 -7.023739 -7.021780 -7.009838 -7.009422 -7.008051 -7.007588 -0.981110 -0.874217 -0.861901 -0.837028 -0.830574 -0.811126 -0.783580 -0.775464 -0.741532 -0.711912 -0.710433 -0.694120 -0.666897 -0.614282 -0.589440 -0.578706 -0.562206 -0.552322 -0.536247 -0.503570 -0.487405 -0.480281 -0.465396 -0.458929 -0.444193 -0.433339 -0.429830 -0.419422 -0.409195 -0.407848 -0.404662 -0.392586 -0.370775 -0.369068 -0.360521 -0.351631 -0.345338 -0.343658 -0.338856 -0.336133 -0.331304 -0.327787 -0.322231 -0.316418 -0.315217 -0.303396 -0.302860 -0.284244 -0.282137 -0.261219 -0.258641 -0.242874 -0.239749 -0.214257 -0.139742 -0.077102 -0.072609 -0.070029 -0.058586 -0.047676 -0.042397 -0.032380 -0.030584 -0.027595 -0.018301 0.038863 0.060010 0.073010 0.078022 0.083394 0.084997 0.093877 0.105136 0.109773 0.119407 0.128898 0.129208 0.130705 0.140104 0.146958 0.151655 0.161625 0.171414 0.185357 0.187716 0.197423 0.208723 0.219501 0.222618 0.231481 0.242495 0.252746 0.256942 0.265964 0.269146 0.278217 0.279933 0.284540 0.296316 0.301351 0.308061 0.310330 0.313303 0.318328 0.325333 0.328638 0.330645 0.337183 0.340772 0.347856 0.352574 0.361801 0.365822 0.371801 0.374926 0.380558 0.384806 0.391423 0.393448 0.394228 0.398722 0.403995 0.407943 0.424710 0.435846 0.445438 0.448401 0.451339 0.453776 0.463726 0.479568 0.480249 0.491580 0.500336 0.515511 0.523980 0.529898 0.551644 0.571179 0.578788 0.587253 0.590761 0.593164 0.599789 0.610731 0.614777 0.622842 0.630317 0.635188 0.644249 0.653415 0.670688 0.680970 0.686503 0.695525 0.698684 0.712459 0.724284 0.737633 0.758734 0.771603 0.779762 0.796809 0.811042 0.853153 0.869964 0.880785 0.890355 0.907530 0.915433 0.932410 0.938788 0.964867 0.973433 0.977766 1.013360 1.020945 1.033499 1.039222 1.058749 1.083400 1.098586 1.136478 1.156729 1.192677 1.225833 1.241942 1.270520 1.285198 1.312178 1.340655 1.363125 1.400961 1.438991 1.471553 1.529496 5.859906 5.861546 5.892079 5.892790 5.893631 5.896723 8.787039 8.792536 22.230985 22.261562 22.397081 22.494619 22.496902 22.525296 22.542087 22.555841 22.581370 22.606145 22.612119 22.641697 22.647377 22.677213 22.737235 22.754838 31.390634 31.459390 31.465528 31.550382 217.688219 217.694114 137.016884 137.016884 22.045322 22.046114 22.047801 22.047633 15.957308 15.956472 15.955896 15.956573 15.948746 15.949190 15.954841 15.954623 15.955087 15.953657 15.954657 15.955829 15.954765 15.954533 15.954669 15.954279 21.398114 21.398105 20.478935 20.479031 20.497638 20.497750 20.497525 20.497701 2.098028 2.091054 2.265865 1.737663 1.826236 1.962414 2.299106 2.117516 1.793758 1.630484 1.849286 2.061030 1.900235 1.756551 1.436077 1.536535 1.598294 1.575171 1.534641 1.365955 1.313191 1.271810 1.339112 1.358661 1.596128 1.509126 1.413369 1.458045 1.519775 1.319698 1.527102 1.381935 1.426620 1.219545 1.496145 1.619490 1.540259 1.573207 1.811097 1.704844 1.558369 1.656819 1.720888 1.607326 1.584202 1.751262 1.722990 2.402763 2.385639 1.225579 1.244031 1.732754 1.727740 1.943599 1.890150 1.631387 1.435393 1.473513 1.767006 1.717820 1.824576 1.916066 2.681765 2.591580 1.986953 1.662850 1.721804 1.794270 1.303949 1.762747 1.565041 1.328000 1.460349 1.280257 1.343551 1.565444 1.376255 1.318430 1.480606 1.534571 1.568289 1.504988 1.708033 1.231352 1.207520 1.509720 1.503811 1.594773 1.729551 1.348868 1.359117 1.535032 1.401085 1.704637 1.440404 1.738572 1.559463 1.547325 1.492580 1.481580 1.519692 1.540759 1.723520 1.583520 1.802984 1.555370 1.532495 1.726261 1.880760 1.769887 1.806989 1.535312 2.078171 1.753599 1.979684 1.793258 2.156470 1.867462 1.939469 2.284541 1.722006 1.836713 1.672814 1.689468 1.837384 1.825939 2.168812 1.729281 1.756340 1.801190 1.802782 2.067649 2.064468 2.272846 2.436361 2.221427 1.956042 2.026465 2.409963 2.477809 2.641248 2.804666 2.693046 2.323631 2.229663 2.205387 2.597143 2.309402 2.410502 2.028840 2.247791 2.973349 3.034679 2.461357 2.459751 2.196510 2.431538 2.476557 2.571206 2.748673 3.270563 3.485387 2.931891 2.733536 3.210594 2.743534 3.080691 2.882638 2.894951 2.898902 2.943569 3.014276 3.008624 2.895369 3.028990 3.080827 3.078377 3.305097 3.147612 3.160195 3.404746 3.274071 2.764774 2.598422 2.806664 3.060345 2.737271 3.030698 3.512460 3.761194 2.949337 3.267077 3.372669 3.354916 3.080554 4.109415 16.518281 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-0.00374 0.00563 0.01523 -0.00960 0.00437 0.06197 0.01396 -0.03194 0.00484 0.00555 -0.01542 -0.05303 0.01459 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22402 0.97465 1.01032 1.08933 0.92761 1.79103 1.79545 1.80098 0.22834 0.22819 0.22736 0.77288 0.82700 0.90177 0.74198 0.83584 0.92012 0.74384 1.22401 0.97467 1.01031 1.08977 0.92917 1.79447 1.79838 1.79457 0.22794 0.22802 0.22789 0.81810 0.86366 0.81989 0.80118 0.89381 0.80244 1.16003 0.82997 0.90329 0.89817 0.88384 0.82231 1.10444 0.05110 0.21557 0.23127 1.16003 0.82989 0.91269 0.84881 0.90167 0.79447 1.12775 0.05576 0.20017 0.23611 1.16048 0.82955 0.95768 0.76458 0.82021 0.82431 1.05172 0.21392 0.21060 0.15882 1.16050 0.82954 0.96026 0.75981 0.92056 0.89310 0.87776 0.18604 0.18985 0.19559 1.17439 0.81382 0.73237 0.70743 0.83533 0.82022 0.93454 0.03924 0.05788 0.27047 1.17436 0.81395 0.75295 0.39635 0.85220 0.82806 0.91555 -0.03100 0.09111 -0.29156 1.17429 0.81403 0.73327 0.61155 0.93342 0.88179 0.84459 0.10793 0.01211 0.02507 1.17439 0.81399 0.75549 0.55601 0.88213 0.80779 0.92166 0.15486 0.17015 0.09383 1.17439 0.81403 0.75269 0.56502 0.86448 0.81104 0.93580 0.12190 0.19092 0.20345 1.17438 0.81407 0.75341 0.53173 0.85751 0.81631 0.94354 0.02999 0.14280 0.14727 1.17438 0.81409 0.75375 0.52163 0.88817 0.82170 0.90701 0.15868 0.17079 -0.01230 1.17452 0.81398 0.75225 0.65404 0.80125 0.79721 0.93049 0.05275 0.14789 -0.00948 1.17441 0.81404 0.77289 0.35012 0.83801 0.82461 0.91500 0.02596 0.16199 -0.06205 1.17461 0.81380 0.78329 0.32290 0.78896 0.80009 0.92490 0.21892 0.21092 0.09530 1.17461 0.81379 0.78256 0.32446 0.84922 0.84059 0.82713 0.16514 0.18588 0.19454 1.17439 0.81400 0.75699 0.55194 0.88357 0.78244 0.94693 0.03126 0.18359 0.19296 1.17438 0.81410 0.75621 0.54259 0.91488 0.78896 0.90889 0.08246 0.20433 0.10098 1.17450 0.81400 0.75189 0.63419 0.85880 0.81184 0.86671 -0.00034 0.19218 -0.04149 1.17442 0.81414 0.75820 0.52533 0.89154 0.78016 0.93162 -0.01565 0.18128 0.13480 1.17441 0.81409 0.75849 0.53321 0.92986 0.78659 0.88718 0.17398 0.18728 -0.02617 0.50922 0.20694 0.49730 0.19573 0.51079 0.21889 0.51433 0.24212 0.51048 0.22750 0.51079 0.22871 0.50632 0.21002 0.50824 0.21037 0.51322 0.24476 0.51022 0.22604 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 Cl N N N N C 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 -0.040698 -0.042121 -0.100008 -0.067342 0.008134 0.026973 -0.385670 0.498024 -0.138052 -0.330296 -0.433709 -0.210999 -0.197891 -0.114885 0.185009 -0.133683 -0.157917 -0.318059 -0.287769 -0.062292 -0.175853 -0.218908 0.283844 0.306971 0.270317 0.243552 0.262018 0.260495 0.283667 0.281387 0.242022 0.263741 0.00000 2.32710501e-01 8.85752935e-01 -1.40698324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5915 2.2514 -0.3576 2.3551 -137.4033 -161.6342 -139.5964 -7.3741 -21.8359 2.0225 8.8080 -15.4229 6.6149 -7.3741 -21.8359 2.0225 -28.2912 -20.5055 82.6826 27.2272 -43.9998 46.3891 18.7237 16.5208 32.5691 6.8170 -10625.3976 -3459.1447 -1483.1863 -16.9590 -1244.8840 -0.7182 -124.5245 -834.4696 -45.3437 -2381.4490 -1931.2121 -907.2131 13.7952 -369.0552 50.1891 0 -1753.4407419 3.895E-9 2.242E-5 6.5485254,-11.4665487,4.9180233,-5.4824359,-16.234494,1.5036829 C01 [X(C16H10Cl2N4)] 0.2327105 0.8857529 -0.1406983 @ -0.000023412 -0.000013907 -0.000005799 0.000019661 -0.000019244 0.000018808 0.000046237 -0.000022652 0.000074387 -0.000078179 0.000007761 -0.000054871 0.000010189 -0.000004230 0.000029652 -0.000028768 -0.000021114 -0.000038557 -0.000017239 0.000007939 -0.000035273 -0.000002630 -0.000005800 -0.000011594 0.000045069 0.000029683 0.000011197 0.000017935 0.000009050 0.000021482 -0.000008160 0.000021006 0.000003005 -0.000022394 -0.000019487 -0.000003520 -0.000015208 -0.000006385 -0.000000267 0.000043892 0.000032941 0.000014828 0.000063054 0.000000928 0.000009598 -0.000024627 -0.000026287 -0.000032396 0.000012549 0.000017284 0.000030840 -0.000047685 0.000007879 -0.000007529 0.000007390 -0.000007098 -0.000007090 -0.000020277 0.000023956 -0.000040027 -0.000004719 -0.000004851 -0.000021930 0.000008071 -0.000005798 0.000020722 0.000003175 -0.000004240 0.000008070 -0.000004790 -0.000004792 0.000002233 0.000000843 0.000008463 0.000002087 0.000000027 0.000003769 0.000000722 -0.000000630 0.000002310 0.000003093 0.000003966 0.000001947 0.000002058 0.000016388 0.000001139 0.000000377 0.000002333 -0.000006216 0.000000435 -0.000001545 0.000002077 0.000004281 -0.000000517 -0.000006031 0.000000976 319.10399999999976 AuxInfo=1/0/N:21,22,19,10,11,12,13,18,16,17,8,9,14,20,15,7,1,2,5,6,4,3/E:(4,5)(6,7)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,13.3,14.3,15.3,19.1,20.1,21.2,22.2/rA:32ClClN2N2N1N1CC3CC3C3C3C3C3C3C2C2C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s7;s7;s8;s8;s10;s11;s1s12s13;s4;s5s9;s6s9;s15;s15;s2s18;s19;s20s21;s7;s9;s10;s11;s12;s13;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000019444 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.10399999999976 0 1 AuxInfo=1/0/N:21,22,19,10,11,12,13,18,16,17,8,9,14,20,15,7,1,2,5,6,4,3/E:(4,5)(6,7)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,13.3,14.3,15.3,19.1,20.1,21.2,22.2/rA:32ClClN2N2N1N1CC3CC3C3C3C3C3C3C2C2C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s7;s7;s8;s8;s10;s11;s1s12s13;s4;s5s9;s6s9;s15;s15;s2s18;s19;s20s21;s7;s9;s10;s11;s12;s13;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3026.inp" -scrdir="/scratch/" chk=000019444-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 000019444 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 35 14 14 14 14 12 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 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 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| 0.000103 0.000037 0.125823 0.030283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.296727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.9834760256 256 592 256 84 84 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 0 319.10399999999976 AuxInfo=1/0/N:21,22,19,10,11,12,13,18,16,17,8,9,14,20,15,7,1,2,5,6,4,3/E:(4,5)(6,7)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,13.3,14.3,15.3,19.1,20.1,21.2,22.2/rA:32ClClN2N2N1N1CC3CC3C3C3C3C3C3C2C2C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s7;s7;s8;s8;s10;s11;s1s12s13;s4;s5s9;s6s9;s15;s15;s2s18;s19;s20s21;s7;s9;s10;s11;s12;s13;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.776367 0.000000 6.844012 6.345285 0.000000 7.572423 5.181013 1.295325 0.000000 7.149092 9.657918 3.699447 4.939792 0.000000 9.492279 8.064214 3.814984 4.086734 4.419893 0.000000 6.158823 7.478181 1.497010 2.313364 3.603457 3.552705 0.000000 4.634194 8.318810 2.480552 3.332148 3.906454 4.976921 1.524904 0.000000 6.901510 8.499006 2.479985 3.438344 2.672256 2.672473 1.584883 2.573683 0.000000 4.105812 8.715196 2.931562 3.953606 3.598262 5.849570 2.568844 1.418932 3.330332 0.000000 4.101995 9.008003 3.694027 4.266468 5.107336 5.740682 2.538767 1.417056 3.501152 2.446814 0.000000 2.792947 9.725500 4.296278 5.214422 4.617642 7.183382 3.863439 2.457029 4.589230 1.411340 2.827567 0.000000 2.790197 9.995103 4.855474 5.461145 5.877156 7.095508 3.846682 2.460649 4.716634 2.834985 1.412144 2.461625 0.000000 1.820963 10.307724 5.072279 5.834974 5.648110 7.701334 4.337903 2.813231 5.137749 2.429195 2.425244 1.408477 1.408345 0.000000 8.486201 4.104431 2.309997 1.442329 5.609278 4.935807 3.649799 4.546737 4.615004 4.859366 5.559388 6.059480 6.641650 6.834709 0.000000 6.919330 9.047539 2.913803 4.114230 1.191337 3.494244 2.554988 3.106121 1.481146 3.217568 4.264756 4.411725 5.229938 5.266295 5.001789 0.000000 8.335388 8.158982 3.009610 3.578803 3.485735 1.191562 2.527517 3.868090 1.481192 4.706647 4.696391 6.019912 6.012959 6.552566 4.610639 2.434639 0.000000 9.402535 2.787467 3.563161 2.402036 6.988449 5.703665 4.711458 5.605480 5.752751 6.051232 6.412466 7.172536 7.486258 7.802994 1.417820 6.314474 5.574928 0.000000 8.758013 4.639144 2.803417 2.539521 5.300566 5.460101 4.298528 5.064343 5.020001 5.009140 6.267649 6.172021 7.240613 7.177225 1.421954 4.987634 5.095838 2.469863 0.000000 10.450100 1.820087 4.732816 3.700216 7.909098 6.785802 6.005931 6.852286 6.972591 7.130722 7.716954 8.201800 8.723883 8.922615 2.426943 7.372011 6.743468 1.405199 2.819064 0.000000 9.888853 4.110418 4.205619 3.796240 6.493575 6.587437 5.697758 6.429493 6.394521 6.290387 7.604243 7.362477 8.522771 8.395059 2.438594 6.294538 6.361944 2.833260 1.406875 2.433460 0.000000 10.692549 2.791983 5.013509 4.264654 7.722147 7.193469 6.441063 7.227221 7.269787 7.257622 8.260112 8.308731 9.206719 9.208596 2.826414 7.389093 7.104203 2.459120 2.457625 1.408874 1.418522 0.000000 6.608819 7.256016 2.153036 2.377334 4.594796 3.466402 1.108771 2.171737 2.183179 3.457536 2.628496 4.616613 4.033124 4.821320 3.817589 3.469377 2.663597 4.598852 4.763127 5.977279 6.107454 6.637290 0.000000 6.617683 9.404118 3.419013 4.316306 3.176343 3.191101 2.178999 2.720468 1.109175 3.595781 3.251133 4.636991 4.373968 4.936996 5.594410 2.100691 2.107886 6.666200 6.078591 7.941404 7.466085 8.311921 2.519812 0.000000 4.962417 8.419574 2.666942 3.799088 2.998793 5.691213 2.785597 2.182541 3.339852 1.093682 3.440316 2.169501 3.928596 3.420003 4.467438 2.857650 4.597053 5.775109 4.335487 6.730987 5.571018 6.670374 3.822814 3.862899 0.000000 4.958172 8.950351 4.013566 4.360556 5.690540 5.492455 2.738850 2.183719 3.640186 3.443594 1.096552 3.923994 2.168056 3.417062 5.738751 4.703652 4.580695 6.431079 6.636388 7.796311 7.968992 8.494556 2.377833 3.278508 4.351691 0.000000 2.922159 10.204489 4.967091 5.917177 4.886551 7.951545 4.748454 3.450972 5.370016 2.181890 3.921109 1.093590 3.448747 2.176874 6.581897 4.933814 6.791216 7.732254 6.481286 8.637843 7.562302 8.586073 5.587316 5.485614 2.506636 5.017484 0.000000 2.919964 10.651640 5.804208 6.295684 6.871682 7.809672 4.722935 3.454555 5.560765 3.928466 2.184979 3.449613 1.093526 2.178108 7.506217 6.186217 6.779218 8.237984 8.202624 9.495540 9.470757 10.072018 4.721065 5.089553 5.022039 2.505638 4.347120 0.000000 9.420405 2.947042 3.857754 2.569980 7.440724 5.689085 4.721044 5.623487 5.837517 6.285235 6.219660 7.374528 7.323187 7.821193 2.172855 6.628674 5.609312 1.093425 3.452485 2.192377 3.926457 3.458337 4.357069 6.634806 6.187593 6.068520 8.049347 7.963298 0.000000 8.256529 5.732721 2.524363 2.791646 4.346014 5.250009 3.967000 4.633163 4.492634 4.386248 5.953794 5.559910 6.874897 6.685106 2.177145 4.190822 4.738920 3.452328 1.093786 3.912639 2.188411 3.457254 4.655636 5.553085 3.563217 6.444507 5.791185 7.898480 4.341592 0.000000 10.295127 4.964145 4.900695 4.703093 6.637841 7.209907 6.392634 7.045512 6.953476 6.722436 8.292648 7.732195 9.141697 8.872209 3.435529 6.632152 6.965717 3.928022 2.173083 3.422405 1.094837 2.172191 6.925654 8.036533 5.882835 8.748764 7.791529 10.132485 5.021260 2.529201 0.000000 11.620784 2.921171 6.091206 5.357876 8.653962 8.163151 7.529220 8.291969 8.329142 8.261362 9.325822 9.267191 10.237258 10.191326 3.920275 8.389596 8.128821 3.446298 3.450241 2.177460 2.190555 1.093885 7.729517 9.382225 7.637410 9.571768 9.478392 11.099357 4.360392 4.366820 2.510316 0.000000 C16H10Cl2N4 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 0 319.10399999999976 AuxInfo=1/0/N:21,22,19,10,11,12,13,18,16,17,8,9,14,20,15,7,1,2,5,6,4,3/E:(4,5)(6,7)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,13.3,14.3,15.3,19.1,20.1,21.2,22.2/rA:32ClClN2N2N1N1CC3CC3C3C3C3C3C3C2C2C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s7;s7;s8;s8;s10;s11;s1s12s13;s4;s5s9;s6s9;s15;s15;s2s18;s19;s20s21;s7;s9;s10;s11;s12;s13;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173041 0.1052993 0.0903049 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= 12880 NPrTT= 65470 LenC2= 10559 LenP2D= 33256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.55D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1753.14823474860 -1752.97190329225 0.176331456351 -1753.28500372618 -0.313100433931 -1753.32719772502 -0.042193998836 -1753.42343753562 -0.096239810605 -1753.43929358869 -0.015856053071 -1753.44036897026 -0.001075381569 -1753.44056443794 -0.000195467673 -1753.44059140504 -0.000026967100 -1753.44059965869 -0.000008253656 -1753.44077691207 -0.000177253375 -1753.44077981652 -0.000002904453 -1753.44077795659 0.000001859928 -1753.44078010425 -0.000002147655 -1753.44078023644 -0.000000132191 -1753.44078023942 -0.000000002984 -1753.44078023994 -0.000000000514 -1753.44078023999 -0.000000000053 -1753.44078023999 -0.000000000002 -1753.44078024 19 1.746671236664e+03 -7.598750690592e+03 2.360655197663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.46D-14 1.01D-09 XBig12= 6.76D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.46D-14 1.01D-09 XBig12= 2.66D+02 2.07D+00. 96 vectors produced by pass 2 Test12= 1.46D-14 1.01D-09 XBig12= 1.15D+00 1.46D-01. 96 vectors produced by pass 3 Test12= 1.46D-14 1.01D-09 XBig12= 1.94D-03 4.98D-03. 91 vectors produced by pass 4 Test12= 1.46D-14 1.01D-09 XBig12= 7.78D-07 5.70D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.01D-09 XBig12= 7.05D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.01D-09 XBig12= 1.05D-14 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.824 4.688 167.344 -3.233 -0.494 195.695 533.109 5.401 276.182 -21.592 1.981 437.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632.800S 2017-04-27T12:28:35.000+02:00 -100.71884 -100.71698 -14.07906 -14.07443 -14.04666 -14.04391 -10.02140 -9.99056 -9.98918 -9.98732 -9.98038 -9.97984 -9.96991 -9.95223 -9.94721 -9.94558 -9.94327 -9.94324 -9.94191 -9.93952 -9.93835 -9.93758 -9.19783 -9.19598 -7.02372 -7.02178 -7.00982 -7.00941 -7.00805 -7.00759 -0.98112 -0.87422 -0.86190 -0.83703 -0.83057 -0.81113 -0.78358 -0.77546 -0.74153 -0.71191 -0.71043 -0.69412 -0.66690 -0.61428 -0.58944 -0.57871 -0.56221 -0.55232 -0.53625 -0.50357 -0.48741 -0.48028 -0.46540 -0.45893 -0.44419 -0.43334 -0.42983 -0.41942 -0.40920 -0.40785 -0.40466 -0.39259 -0.37078 -0.36907 -0.36052 -0.35163 -0.34534 -0.34366 -0.33886 -0.33614 -0.33130 -0.32778 -0.32223 -0.31642 -0.31522 -0.30340 -0.30286 -0.28425 -0.28214 -0.26122 -0.25864 -0.24287 -0.23975 -0.21426 -0.13975 -0.07710 -0.07260 -0.07003 -0.05859 -0.04768 -0.04240 -0.03238 -0.03058 -0.02760 -0.01830 0.03887 0.06001 0.07301 0.07802 0.08338 0.08499 0.09388 0.10514 0.10977 0.11940 0.12890 0.12921 0.13071 0.14011 0.14696 0.15166 0.16163 0.17142 0.18535 0.18773 0.19742 0.20871 0.21952 0.22263 0.23148 0.24251 0.25276 0.25697 0.26596 0.26914 0.27819 0.27993 0.28455 0.29631 0.30134 0.30806 0.31031 0.31332 0.31830 0.32535 0.32861 0.33065 0.33719 0.34078 0.34786 0.35257 0.36180 0.36585 0.37181 0.37494 0.38052 0.38480 0.39142 0.39344 0.39421 0.39871 0.40401 0.40795 0.42471 0.43584 0.44545 0.44839 0.45136 0.45379 0.46375 0.47957 0.48026 0.49152 0.50034 0.51552 0.52397 0.52988 0.55165 0.57118 0.57880 0.58725 0.59078 0.59316 0.59983 0.61072 0.61478 0.62283 0.63029 0.63521 0.64427 0.65340 0.67071 0.68094 0.68654 0.69556 0.69866 0.71250 0.72429 0.73764 0.75876 0.77160 0.77977 0.79681 0.81106 0.85316 0.86998 0.88080 0.89036 0.90754 0.91542 0.93243 0.93880 0.96486 0.97344 0.97776 1.01338 1.02096 1.03350 1.03920 1.05874 1.08343 1.09863 1.13649 1.15673 1.19270 1.22584 1.24195 1.27052 1.28522 1.31222 1.34067 1.36314 1.40096 1.43899 1.47157 1.52946 5.85992 5.86157 5.89215 5.89278 5.89365 5.89672 8.78708 8.79254 22.23098 22.26156 22.39708 22.49462 22.49690 22.52529 22.54209 22.55584 22.58137 22.60615 22.61212 22.64169 22.64738 22.67722 22.73723 22.75484 31.39063 31.45940 31.46552 31.55037 217.68824 217.69412 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 Cl N N N N C 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 -0.040736 -0.042131 -0.100087 -0.067356 0.008225 0.026887 -0.385501 0.497933 -0.137954 -0.330359 -0.433581 -0.210989 -0.197964 -0.114796 0.184971 -0.133884 -0.157804 -0.318062 -0.287828 -0.062227 -0.175828 -0.218954 0.283853 0.306941 0.270310 0.243531 0.262004 0.260535 0.283665 0.281436 0.242008 0.263744 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 19 20 21 22 Cl Cl N N N N C C C C C C C C C C C C C C C C -0.040736 -0.042131 -0.100087 -0.067356 0.008225 0.026887 -0.101648 0.497933 0.168987 -0.060049 -0.190051 0.051015 0.062571 -0.114796 0.184971 -0.133884 -0.157804 -0.034397 -0.006392 -0.062227 0.066180 0.044789 0.00000 -1.95104247e-01 -8.71202245e-01 -2.47529445e-01 3.14824365e+02 4.68795839e+00 1.67343990e+02 -3.23321950e+00 -4.93664155e-01 1.95694834e+02 -4.3834 -0.0023 -0.0020 0.0006 4.5044 5.4404 11.3553 24.5952 32.5044 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 10.9465 24.5858 32.4975 38.2371 51.3597 64.1083 84.6024 113.7678 120.8707 126.6400 171.9645 185.1170 195.3823 216.5827 255.9021 281.8245 300.1641 312.0424 358.2025 363.5348 383.1263 397.5007 409.9455 421.0557 439.9022 462.2996 482.5177 526.7981 566.5426 567.1521 619.7431 636.8839 670.5562 689.3432 690.2650 704.6000 732.3691 802.7527 811.3855 828.3034 832.2216 843.3343 884.3246 905.0657 931.1886 951.6424 969.3433 970.5047 982.3523 993.6720 1000.8785 1003.3859 1029.7959 1060.3105 1074.6568 1091.6237 1113.8344 1154.4838 1186.0630 1188.3108 1196.7484 1208.9217 1245.9966 1274.1352 1290.9869 1306.3243 1316.5942 1381.5402 1386.8579 1401.4017 1409.7308 1426.7486 1453.7354 1477.2659 1573.3854 1584.8163 1593.3614 1599.0014 2208.0087 2209.5268 2991.6628 2999.7142 3131.1399 3148.7345 3161.3250 3171.1435 3173.7957 3178.8706 3180.0307 3181.3275 12.3491 6.3349 11.3190 5.0189 9.7990 7.5097 7.0941 11.6911 9.7200 10.3025 9.1625 5.1226 9.4881 9.8140 10.1463 6.7347 6.2294 6.5346 7.1097 8.2719 11.3970 6.1299 2.9677 6.0039 3.4349 8.1284 6.5103 3.6159 12.3362 5.6894 7.0422 6.4406 3.9465 3.3386 5.7923 5.3242 4.2184 1.4462 2.4840 4.5623 1.3358 2.1658 4.6917 1.4431 1.4215 1.3714 1.4376 3.3825 5.9078 1.3491 4.2512 7.5369 3.6520 1.9320 2.7845 1.4861 1.3717 1.8088 1.6100 1.1254 2.0837 1.4436 1.2562 1.3297 1.3886 1.3954 1.6122 5.6775 9.9384 2.3786 4.0219 4.7093 2.4733 2.4113 7.0666 7.3091 6.7654 6.2190 12.5673 12.5823 1.0839 1.0817 1.0902 1.0877 1.0889 1.0925 1.0953 1.0940 1.0974 1.0980 0.0009 0.0023 0.0070 0.0043 0.0152 0.0182 0.0299 0.0892 0.0837 0.0973 0.1596 0.1034 0.2134 0.2712 0.3915 0.3152 0.3307 0.3749 0.5375 0.6441 0.9857 0.5707 0.2939 0.6271 0.3916 1.0235 0.8931 0.5912 2.3329 1.0782 1.5936 1.5392 1.0455 0.9347 1.6260 1.5574 1.3331 0.5491 0.9635 1.8442 0.5451 0.9075 2.1618 0.6965 0.7262 0.7317 0.7959 1.8771 3.3590 0.7848 2.5092 4.4707 2.2818 1.2798 1.8947 1.0434 1.0027 1.4204 1.3344 0.9363 1.7583 1.2431 1.1491 1.2719 1.3635 1.4030 1.6465 6.3846 11.2624 2.7523 4.7093 5.6481 3.0796 3.1004 10.3069 10.8162 10.1198 9.3684 36.0990 36.1917 5.7156 5.7348 6.2976 6.3538 6.4117 6.4731 6.5003 6.5133 6.5384 6.5476 0.1844 1.2048 1.0167 0.0549 2.7580 2.7482 0.1190 1.0698 2.4308 2.8683 0.1258 0.1024 3.5715 0.8604 0.9824 3.6684 1.4056 3.0286 2.3562 0.3667 4.4186 14.2868 0.0272 4.1497 2.3412 7.5931 11.3903 34.8727 0.3663 2.1754 2.0794 5.1190 10.2882 33.5583 35.3658 10.7557 28.4573 37.1519 16.9024 28.7854 2.0265 41.9641 20.7646 19.4150 6.5103 0.3967 0.6893 0.2693 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