Gaussian 09 GINC-KIMIK2030 CBGUSER 000230001 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18755.inp" -scrdir="/scratch/" chk=000230001.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230001 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 R34 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 11 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 21 22 10 14 14 6 6 8 10 15 11 12 13 11 14 10 18 19 23 16 24 17 25 16 17 26 27 20 28 21 29 22 30 22 31 32 1.422 1.4384 1.19 1.2202 1.2196 1.4377 1.3151 1.4815 1.4685 1.41 1.4043 1.3417 1.5081 1.4568 1.4067 1.407 1.1046 1.3922 1.0914 1.3958 1.0933 1.4043 1.4015 1.0962 1.0967 1.3962 1.0934 1.3952 1.0938 1.3992 1.0899 1.4 1.0899 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 3 3 4 11 11 12 5 5 11 10 10 18 1 1 5 7 7 8 7 7 16 7 7 17 1 1 2 6 6 16 12 12 15 13 13 15 9 9 20 9 9 21 18 18 22 19 19 22 20 20 21 1 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 19 19 19 20 20 20 21 21 21 22 22 22 14 10 4 15 15 12 13 13 11 14 14 18 19 19 5 9 9 8 23 23 16 24 24 17 25 25 2 8 8 16 17 17 15 26 26 15 27 27 20 28 28 21 29 29 22 30 30 22 31 31 21 32 32 106.8408 108.0652 124.9404 117.4767 117.5827 118.0982 122.0358 119.8514 122.8526 107.0996 130.0361 119.6385 120.0471 120.3143 113.5279 115.4724 130.9996 126.75 115.0865 118.1543 120.2844 120.0895 119.6235 120.2556 120.3937 119.3466 118.5417 104.4575 136.9939 119.2814 119.4787 121.2399 119.1534 121.0616 119.7848 119.2128 120.7977 119.989 119.5287 119.9195 120.5518 119.6166 119.6716 120.7118 120.1667 119.8085 120.0248 120.1036 119.8712 120.0252 120.2701 119.8824 119.8475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 10 8 8 3 3 4 4 12 12 13 13 11 11 13 13 11 11 12 12 5 5 14 14 5 5 11 11 18 18 19 19 10 10 19 19 10 10 18 18 7 7 24 24 7 7 25 25 6 6 17 17 6 6 16 16 9 9 28 28 9 9 29 29 18 18 30 30 19 19 31 31 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 10 10 14 14 8 8 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 9 2 8 11 14 1 9 16 17 16 17 8 23 8 23 16 24 16 24 17 25 17 25 7 23 7 23 1 2 1 2 1 5 1 5 20 28 20 28 21 29 21 29 15 26 15 26 15 27 15 27 12 26 12 26 13 27 13 27 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 32 -0.302 179.6143 -178.4408 0.76 -178.062 0.8076 -0.3347 179.7654 1.0578 -178.9087 -178.8035 1.23 -139.5203 39.3475 41.8741 -139.2581 -179.1425 1.4443 -0.5053 -179.9186 178.756 -1.9907 0.1743 179.4275 178.2769 -0.56 -0.3118 -179.1487 -0.9589 178.0117 177.8007 -3.2287 -179.5263 0.372 0.4898 -179.6119 -179.988 0.0119 -0.0042 179.9957 179.9864 -0.0107 0.0026 -179.9945 0.6136 -179.5007 -179.9704 -0.0847 0.0372 179.7766 -179.2238 0.5156 179.6306 -0.2565 -0.4035 179.7094 -179.9567 0.3018 0.0775 -179.664 0.0033 -179.9978 -179.9966 0.0022 -0.0001 -179.9961 179.9969 0.0009 -0.0009 179.9974 -179.9997 -0.0014 -0.0007 -179.999 179.9953 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 11628 NPrTT= 61218 LenC2= 9141 LenP2D= 29545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00613 0.00719 0.01107 0.01338 0.01547 0.01628 0.01718 0.01773 0.01803 0.01961 0.02009 0.02013 0.02055 0.02062 0.02064 0.02077 0.02080 0.02094 0.02099 0.02103 0.02110 0.02119 0.02121 0.02126 0.02132 0.02253 0.03122 0.04769 0.09356 0.15798 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16099 0.21300 0.21994 0.22000 0.22013 0.23022 0.23487 0.23530 0.24775 0.24908 0.24997 0.25000 0.25005 0.25029 0.25062 0.25450 0.27266 0.29647 0.32286 0.33196 0.34043 0.34104 0.34377 0.34419 0.34436 0.34660 0.34750 0.34824 0.34844 0.35290 0.37327 0.37600 0.39103 0.40901 0.41117 0.41257 0.41665 0.41696 0.44463 0.44845 0.44863 0.45600 0.45686 0.45828 0.46508 0.47466 0.53477 0.59885 0.70734 0.80422 0.95436 1.07798 RFO step: Lambda=-4.41466645D-07. 1 2 3 0.00156238 0.00000107 0.00000000 0.00000049 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.70701 2.74804 2.34522 2.44284 2.44097 2.68663 2.50575 2.80169 2.75350 2.70975 2.70688 2.61882 2.83437 2.75002 2.69081 2.68890 2.07745 2.64907 2.07121 2.65375 2.06473 2.67114 2.67075 2.06510 2.06562 2.65884 2.06849 2.66283 2.06765 2.67844 2.06930 2.67490 2.06919 2.07024 1.84089 1.86792 2.16630 2.05774 2.05915 2.02963 2.18935 2.06421 2.08794 1.89832 2.29693 2.08048 2.10762 2.09508 1.99608 2.04820 2.23891 2.32983 2.00174 1.95162 2.12274 2.07859 2.08185 2.10357 2.09301 2.08661 2.10758 1.82158 2.35402 2.07623 2.08011 2.12684 2.06560 2.13101 2.08658 2.08341 2.11777 2.08200 2.09065 2.07485 2.11769 2.08937 2.08392 2.10989 2.09722 2.09178 2.09419 2.09796 2.09066 2.09456 2.09608 2.09345 2.09365 -0.00089 3.14156 3.14079 0.00013 -3.14143 -0.00111 0.00126 -3.14129 0.00216 -3.13949 -3.13952 0.00202 3.14150 0.00199 0.00027 -3.13924 -3.14064 0.00022 0.00062 3.14148 3.14065 -0.00096 -0.00058 3.14100 -3.13925 0.00030 0.00396 -3.13968 0.00058 -3.13988 3.14069 0.00024 -3.13981 0.00277 0.00222 -3.13838 -3.14118 0.00034 -0.00003 3.14150 3.14107 -0.00013 -0.00008 -3.14128 -0.00024 3.14155 -3.14110 0.00070 0.00016 3.14147 -3.14141 -0.00010 3.14134 -0.00045 -0.00019 3.14120 -3.14130 0.00057 0.00023 -3.14108 0.00007 -3.14138 -3.14145 0.00029 0.00014 -3.14147 3.14133 -0.00028 -0.00002 -3.14151 3.14144 -0.00006 -0.00009 3.14140 3.14152 -0.00018 0.00014 -0.00025 0.00010 -0.00010 -0.00009 0.00002 -0.00010 0.00007 -0.00005 -0.00001 -0.00002 -0.00009 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00004 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00011 -0.00006 -0.00005 0.00001 -0.00007 0.00006 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00008 -0.00008 0.00000 0.00008 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00004 -0.00005 -0.00004 -0.00004 0.00008 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00009 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00006 0.00004 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-0.00202 -0.00035 -0.00064 -0.00081 -0.00040 -0.00058 -0.00022 -0.00169 0.00014 -0.00133 -0.00007 0.00031 -0.00040 -0.00002 -0.00022 -0.00002 0.00015 0.00035 -0.00099 0.00045 -0.00194 -0.00050 -0.00084 -0.00197 0.00004 -0.00109 0.00072 -0.00100 0.00057 -0.00114 -0.00007 -0.00010 0.00008 0.00004 0.00009 0.00011 -0.00006 -0.00004 0.00042 -0.00002 0.00004 -0.00040 0.00008 0.00009 -0.00013 -0.00011 -0.00037 0.00006 -0.00019 0.00024 0.00013 0.00011 -0.00006 -0.00007 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 2.70735 2.74736 2.34532 2.44268 2.44083 2.68668 2.50558 2.80204 2.75347 2.70973 2.70684 2.61869 2.83437 2.74998 2.69083 2.68887 2.07745 2.64917 2.07119 2.65386 2.06482 2.67106 2.67064 2.06508 2.06560 2.65882 2.06848 2.66282 2.06765 2.67842 2.06929 2.67488 2.06917 2.07022 1.84095 1.86798 2.16670 2.05751 2.05897 2.02953 2.18920 2.06445 2.08810 1.89819 2.29690 2.08048 2.10763 2.09507 1.99592 2.04808 2.23919 2.32970 2.00156 1.95193 2.12263 2.07873 2.08182 2.10342 2.09294 2.08682 2.10759 1.82174 2.35385 2.07607 2.07996 2.12716 2.06543 2.13101 2.08675 2.08327 2.11781 2.08210 2.09063 2.07483 2.11772 2.08939 2.08391 2.10989 2.09724 2.09176 2.09418 2.09795 2.09068 2.09455 2.09608 2.09347 2.09364 0.00059 3.14156 3.14142 -0.00017 -3.14047 0.00061 -0.00076 3.14154 0.00152 -3.14030 -3.13992 0.00144 3.14128 0.00030 0.00040 -3.14057 -3.14071 0.00052 0.00022 3.14145 3.14043 -0.00098 -0.00043 3.14135 -3.14024 0.00075 0.00201 -3.14018 -0.00026 3.14134 3.14073 -0.00085 -3.13909 0.00177 0.00280 -3.13952 -3.14125 0.00024 0.00005 3.14154 3.14116 -0.00002 -0.00014 -3.14132 0.00018 3.14153 -3.14105 0.00029 0.00024 3.14156 -3.14154 -0.00021 3.14097 -0.00039 -0.00038 3.14145 -3.14118 0.00068 0.00018 -3.14115 0.00002 -3.14142 -3.14146 0.00028 0.00015 -3.14147 3.14132 -0.00029 -0.00001 -3.14149 3.14143 -0.00004 -0.00007 3.14140 3.14154 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000038 0.006666 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.087188e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 11 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 21 22 10 14 14 6 6 8 10 15 11 12 13 11 14 10 18 19 23 16 24 17 25 16 17 26 27 20 28 21 29 22 30 22 31 32 1.4325 1.4542 1.241 1.2927 1.2917 1.4217 1.326 1.4826 1.4571 1.4339 1.4324 1.3858 1.4999 1.4552 1.4239 1.4229 1.0993 1.4018 1.096 1.4043 1.0926 1.4135 1.4133 1.0928 1.0931 1.407 1.0946 1.4091 1.0942 1.4174 1.095 1.4155 1.095 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 8 3 3 4 11 11 12 5 5 11 10 10 18 1 1 5 7 7 8 7 7 16 7 7 17 1 1 2 6 6 16 12 12 15 13 13 15 9 9 20 9 9 21 18 18 22 19 19 22 20 20 21 1 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 19 19 19 20 20 20 21 21 21 22 22 22 14 10 4 15 15 12 13 13 11 14 14 18 19 19 5 9 9 8 23 23 16 24 24 17 25 25 2 8 8 16 17 17 15 26 26 15 27 27 20 28 28 21 29 29 22 30 30 22 31 31 21 32 32 105.475 107.0237 124.1196 117.9 117.9804 116.2892 125.4403 118.2705 119.6299 108.7654 131.6046 119.2027 120.758 120.0392 114.3667 117.3534 128.2798 133.4892 114.6914 111.8194 121.6242 119.0944 119.2814 120.5254 119.9205 119.554 120.7553 104.3691 134.8756 118.9593 119.1816 121.8591 118.3503 122.0977 119.5521 119.3704 121.3395 119.2901 119.7854 118.88 121.3346 119.7123 119.3997 120.888 120.1621 119.8499 119.988 120.2042 119.7862 120.0095 120.0967 119.9458 119.9575 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 10 8 8 3 3 4 4 12 12 13 13 11 11 13 13 11 11 12 12 5 5 14 14 5 5 11 11 18 18 19 19 10 10 19 19 10 10 18 18 7 7 24 24 7 7 25 25 6 6 17 17 6 6 16 16 9 9 28 28 9 9 29 29 18 18 30 30 19 19 31 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 10 10 14 14 8 8 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 9 2 8 11 14 1 9 16 17 16 17 8 23 8 23 16 24 16 24 17 25 17 25 7 23 7 23 1 2 1 2 1 5 1 5 20 28 20 28 21 29 21 29 15 26 15 26 15 27 15 27 12 26 12 26 13 27 13 27 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 -0.0508 179.9979 179.9538 0.0075 -179.9908 -0.0638 0.0724 180.0172 0.1236 -179.8796 -179.8811 0.1157 179.9946 0.1142 0.0153 -179.8652 -179.9454 0.0123 0.0355 179.9933 179.946 -0.0551 -0.033 179.9659 -179.8658 0.0172 0.2267 -179.8904 0.0333 180.0983 179.9484 0.0135 -179.8979 0.1587 0.1273 -179.816 -179.9764 0.0195 -0.0014 179.9945 179.9699 -0.0075 -0.0046 -179.9821 -0.0139 179.9976 -179.9715 0.04 0.0094 179.9932 -179.9895 -0.0057 179.9856 -0.0256 -0.0111 179.9777 -179.9834 0.0325 0.0133 -179.9708 0.0043 -179.9878 -179.9915 0.0164 0.0079 -179.9929 179.985 -0.0158 -0.001 -179.9952 179.991 -0.0032 -0.0051 179.9891 179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262904 0.000000 9.053269 7.146643 0.000000 8.508376 6.391623 2.163505 0.000000 2.290139 3.552785 8.750069 8.611383 0.000000 8.192603 6.200895 1.220200 1.219557 8.052163 0.000000 4.533014 3.340145 4.951129 4.953583 3.832118 4.268931 0.000000 2.329488 2.513002 7.396251 7.187183 1.437699 6.653430 2.512773 0.000000 2.434351 4.667160 11.008574 10.672489 2.523012 10.239121 6.181140 3.669179 0.000000 1.421991 3.411871 9.559087 9.233042 1.315139 8.785181 4.737047 2.229175 1.456772 0.000000 3.648154 3.248935 6.382561 6.402442 2.441276 5.736523 1.468454 1.341664 4.898741 3.503217 0.000000 5.725375 4.533274 4.125973 4.724333 4.835871 3.764347 1.410020 3.654167 7.243216 5.835070 2.468786 0.000000 4.655517 2.958476 4.725332 4.133902 4.527863 3.767810 1.404267 3.124709 6.627784 5.184238 2.513166 2.435420 0.000000 1.438398 1.189988 7.627071 7.097059 2.369892 6.758468 3.190474 1.508100 3.650136 2.296998 2.584099 4.421357 3.240771 0.000000 6.842449 4.984064 2.313416 2.314168 6.580314 1.481509 2.787423 5.192708 8.807892 7.351693 4.255135 2.411482 2.412909 5.405701 0.000000 6.777240 5.236143 2.735147 3.575754 6.141030 2.490429 2.430271 4.868452 8.494623 7.061602 3.754780 1.392190 2.811132 5.393659 1.404344 0.000000 5.902583 3.951560 3.574537 2.739524 5.904098 2.490506 2.428086 4.486705 7.978729 6.536302 3.786346 2.809470 1.395842 4.478112 1.401505 2.444975 0.000000 3.731215 5.877604 11.758376 11.581495 3.024027 11.060881 6.855781 4.410700 1.406748 2.475480 5.448794 7.803120 7.480657 4.771789 9.594937 9.133776 8.862764 0.000000 2.773624 4.978306 11.780018 11.279403 3.745789 10.951004 7.110326 4.650709 1.406965 2.480783 5.963406 8.229486 7.367874 4.197624 9.576599 9.397108 8.654534 2.440597 0.000000 4.855543 7.083424 13.143516 12.942368 4.417332 12.440659 8.248420 5.789357 2.421662 3.752526 6.844918 9.190520 8.844237 6.032953 10.978846 10.522157 10.224031 1.396220 2.805044 0.000000 4.168672 6.360609 13.161960 12.673414 4.936502 12.342791 8.459359 5.972722 2.422032 3.755764 7.258475 9.552546 8.748859 5.591812 10.962134 10.749560 10.044288 2.806500 1.395177 2.427432 0.000000 5.029981 7.288878 13.791500 13.443393 5.206012 13.028500 8.960289 6.450207 2.792696 4.249463 7.636833 9.980490 9.406918 6.374723 11.599952 11.258009 10.755415 2.422917 2.421939 1.399178 1.399977 0.000000 4.396569 4.322675 6.768772 7.027926 2.653149 6.258399 2.179918 2.102107 5.168726 3.915438 1.104625 2.718100 3.378469 3.543514 4.805938 4.073012 4.543279 5.436885 6.386748 6.811989 7.587165 7.769659 0.000000 6.016869 5.167163 4.790154 5.687023 4.812733 4.640427 2.173095 3.867594 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0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345342 0.000000 9.593328 7.816959 0.000000 8.934784 6.824994 2.283152 0.000000 2.318968 3.602553 8.873188 8.781671 0.000000 8.621611 6.709362 1.292693 1.291704 8.148471 0.000000 4.715961 3.555719 5.045187 5.042709 3.849004 4.307607 0.000000 2.333863 2.533089 7.651379 7.406470 1.421702 6.841248 2.612085 0.000000 2.466870 4.766112 11.285721 10.978365 2.503362 10.474772 6.240744 3.639813 0.000000 1.432489 3.477662 9.860496 9.523276 1.325988 9.027531 4.821504 2.209821 1.455247 0.000000 3.702888 3.299417 6.447341 6.488041 2.426908 5.760842 1.457087 1.385822 4.881902 3.512624 0.000000 6.049898 4.986780 4.174387 4.796924 4.836946 3.772118 1.433939 3.811375 7.323485 5.968137 2.455619 0.000000 4.838292 3.035029 4.811318 4.183155 4.648937 3.784396 1.432419 3.245453 6.795529 5.340337 2.568155 2.460427 0.000000 1.454198 1.241038 8.159758 7.486322 2.375467 7.170734 3.385133 1.499884 3.667911 2.297465 2.632574 4.779354 3.386454 0.000000 7.226883 5.449837 2.379651 2.379824 6.667624 1.482591 2.825019 5.371968 9.010039 7.567473 4.278635 2.417640 2.432343 5.786948 0.000000 7.187129 5.789418 2.773488 3.652678 6.182677 2.495086 2.475745 5.058821 8.645047 7.255667 3.764394 1.401827 2.848234 5.825702 1.413505 0.000000 6.194352 4.212605 3.654647 2.779278 6.032974 2.497755 2.463192 4.640752 8.199093 6.744015 3.832525 2.825359 1.404304 4.740500 1.413298 2.470692 0.000000 3.769925 5.959321 11.810808 11.754801 2.978293 11.122128 6.816690 4.355906 1.423914 2.483401 5.373951 7.700186 7.601184 4.776365 9.640137 9.081196 8.995800 0.000000 2.841571 5.147673 12.277389 11.754178 3.761710 11.375805 7.269498 4.669024 1.422906 2.502070 6.007281 8.462123 7.613566 4.271505 9.943963 9.727615 8.994748 2.465906 0.000000 4.915865 7.200970 13.213214 13.154400 4.383697 12.529062 8.223668 5.750090 2.449000 3.772558 6.780084 9.091649 8.992807 6.063230 11.047112 10.477440 10.390694 1.406997 2.835161 0.000000 4.250678 6.549974 13.631792 13.155716 4.948255 12.755589 8.602693 5.991204 2.449042 3.786029 7.291569 9.744121 9.004983 5.677492 11.313795 11.041598 10.391593 2.834138 1.409107 2.454526 0.000000 5.110792 7.456112 14.065350 13.804866 5.200342 13.287516 9.024691 6.446293 2.826504 4.281659 7.625542 10.026659 9.621995 6.442726 11.816999 11.382436 11.025596 2.447973 2.448693 1.417368 1.415495 0.000000 4.342088 4.335483 6.739997 7.118501 2.506566 6.241267 2.160999 2.064354 4.992289 3.792058 1.099339 2.567479 3.498056 3.517753 4.791637 3.969145 4.623194 5.187099 6.266469 6.560985 7.441325 7.570304 0.000000 6.336792 5.646908 4.830846 5.767355 4.754388 4.653046 2.187674 4.008487 7.251751 6.002685 2.635398 1.096039 3.452982 5.219123 3.412821 2.160876 3.921391 7.424817 8.497992 8.778074 9.700180 9.827432 2.265710 0.000000 4.112838 2.050564 5.775563 4.833242 4.426433 4.658982 2.192470 3.015747 6.292271 4.859991 2.832505 3.455570 1.092607 2.679265 3.422287 3.940832 2.163211 7.258691 6.947754 8.612598 8.355187 9.099044 3.902514 4.362882 0.000000 8.186789 6.871534 2.428552 3.975127 7.015004 2.692742 3.476418 5.990207 9.507793 8.155985 4.643367 2.188004 3.940632 6.857094 2.171622 1.092805 3.450895 9.835351 10.648578 11.213540 11.931684 12.190934 4.652641 2.518758 5.033157 0.000000 6.615522 4.424679 3.975590 2.432582 6.785921 2.692638 3.462668 5.366904 8.791260 7.348975 4.742865 3.918009 2.182578 5.190291 2.168827 3.449313 1.093080 9.700431 9.454802 11.074851 10.863183 11.605245 5.615603 5.014039 2.511803 4.334293 0.000000 4.102942 6.054399 11.198700 11.333616 2.646627 10.604082 6.311334 4.066021 2.175137 2.680792 4.854780 7.037107 7.260400 4.819977 9.124847 8.436135 8.622586 1.094597 3.449458 2.186227 3.928520 3.448879 4.474746 6.642670 7.072194 9.112841 9.417603 0.000000 2.466537 4.569244 12.059755 11.342387 4.046324 11.077711 7.155824 4.647679 2.179535 2.720551 6.031347 8.447867 7.293397 3.908143 9.691901 9.631418 8.630734 3.452850 1.094154 3.929226 2.183057 3.445804 6.473529 8.623846 6.509344 10.610286 8.976957 4.344380 0.000000 5.891566 8.123723 13.719837 13.817657 5.051440 13.116582 8.815823 6.462749 3.442214 4.652047 7.358947 9.556157 9.700356 6.946896 11.635652 10.956051 11.082019 2.170813 3.930179 1.095028 3.446053 2.181631 6.991128 9.127858 9.410215 11.615988 11.827543 2.521296 5.024254 0.000000 4.888335 7.079290 14.426396 13.818872 5.903039 13.497013 9.434237 6.839086 3.441769 4.670689 8.179021 10.634036 9.719403 6.342046 12.080312 11.896607 11.082538 3.929098 2.171976 3.446441 1.094967 2.180125 8.408905 10.653562 8.988550 12.820553 11.473365 5.023486 2.514771 4.350169 0.000000 6.179194 8.522548 15.147352 14.900388 6.276368 14.379147 10.110056 7.538069 3.922027 5.377172 8.703199 11.090898 10.717508 7.528579 12.907229 12.454105 12.121118 3.438856 3.439821 2.181587 2.180025 1.095523 8.611516 10.859303 10.189864 13.246903 12.697421 4.355157 4.351054 2.511548 2.510194 0.000000 1.2571538 0.0871588 0.0815080 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 221 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 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= 11628 NPrTT= 61218 LenC2= 9026 LenP2D= 29170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.25D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1024.24107384405 -1024.38740162984 -0.146327785790 -1024.55214795822 -0.164746328382 -1022.88378479280 1.668363165420 -1024.49198894664 -1.608204153846 -1024.68987930410 -0.197890357453 -1024.70098595050 -0.011106646402 -1024.70411013584 -0.003124185338 -1024.70479098439 -0.000680848551 -1024.70486494537 -0.000073960982 -1024.70487372705 -0.000008781681 -1024.70479749493 0.000076232126 -1024.70479564878 0.000001846149 -1024.70479792610 -0.000002277324 -1024.70479790694 0.000000019159 -1024.70479797712 -0.000000070178 -1024.70479798779 -0.000000010675 -1024.70479798923 -0.000000001432 -1024.70479798929 -0.000000000060 -1024.70479798926 0.000000000030 -1024.70479799 20 1.021179464398e+03 -5.479500532312e+03 1.889685639176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61590752e+00 1.09152492e+00 3.22303494e-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 8 8 8 8 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 -0.012090091 -0.006107685 -0.000582796 0.057725001 -0.053116487 -0.018291439 0.056250783 0.031588558 0.072004770 0.026342597 -0.052970387 -0.076654106 0.005696152 0.014184421 0.004331835 -0.067908922 0.017784759 0.003878422 -0.013336772 0.005262160 0.002384215 -0.041952294 -0.013187158 -0.008270501 0.014277292 0.004980945 0.001148961 0.002542520 -0.005617672 -0.001825777 0.025818768 0.019622604 0.007017427 0.000563109 0.005983149 0.003243657 -0.001596890 -0.008030618 -0.009331095 -0.041597600 0.044975526 0.016266516 -0.008827612 0.002374232 0.001633574 0.012404513 0.002517053 0.009261408 0.005845874 -0.007401730 -0.010462035 0.001946289 0.010986869 0.003189686 0.005201531 -0.011394332 -0.003512373 -0.002511688 0.010286831 0.003100838 -0.004079527 -0.009010989 -0.002546151 -0.012620692 -0.001746431 -0.000260355 -0.003838597 -0.005769882 0.001956288 -0.001339283 0.001662736 0.001509391 0.001617045 0.001452509 0.000473747 -0.000288520 -0.001181423 -0.001876911 0.000356865 0.001607210 0.002048747 0.001888146 -0.000018157 -0.000045529 0.000346106 0.000437033 0.000118697 -0.001857739 0.002861247 0.000870019 -0.001554482 -0.002907792 -0.000813767 -0.003421882 -0.000107099 0.000034637 0.076654106 0.020343911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1024.73065974385 -1024.73232980368 -0.001670059828 -1024.73230614785 0.000023655830 -1024.73233591064 -0.000029762792 -1024.73231328570 0.000022624942 -1024.73234179839 -0.000028512685 -1024.73234588674 -0.000004088351 -1024.73237722223 -0.000031335494 -1024.73237743210 -0.000000209864 -1024.73237735896 0.000000073139 -1024.73237744496 -0.000000086001 -1024.73237744824 -0.000000003281 -1024.73237744838 -0.000000000141 -1024.73237744856 -0.000000000176 -1024.73237744859 -0.000000000036 -1024.73237745 15 1.020023773725e+03 -5.425964959480e+03 1.863615892287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.846102 -18.805616 -18.805431 -18.802032 -14.216073 -14.032802 -10.063813 -10.027062 -9.988558 -9.987601 -9.965259 -9.962986 -9.952545 -9.949841 -9.949499 -9.946829 -9.939470 -9.935900 -9.935123 -9.934710 -9.932410 -9.932162 -1.114237 -1.055930 -0.990885 -0.959065 -0.882979 -0.830995 -0.809128 -0.775049 -0.743874 -0.718592 -0.713112 -0.702235 -0.669678 -0.631174 -0.598647 -0.586715 -0.580418 -0.559153 -0.550473 -0.531634 -0.508645 -0.494618 -0.474753 -0.473942 -0.462240 -0.451518 -0.443191 -0.440006 -0.430767 -0.425198 -0.417935 -0.415135 -0.405469 -0.401988 -0.399196 -0.376099 -0.372778 -0.372718 -0.369614 -0.343172 -0.337807 -0.334391 -0.329243 -0.326359 -0.288942 -0.283990 -0.275375 -0.266825 -0.265751 -0.261934 -0.253415 -0.249635 -0.243378 -0.225331 -0.160497 -0.127433 -0.093395 -0.074979 -0.062635 -0.050209 -0.014207 0.024367 0.045924 0.048198 0.064749 0.077472 0.084778 0.086936 0.092833 0.110577 0.115557 0.122416 0.130666 0.133838 0.135160 0.143780 0.144923 0.148532 0.158051 0.170490 0.178922 0.186060 0.191180 0.200802 0.211188 0.214718 0.217170 0.219279 0.229148 0.237902 0.242764 0.252546 0.258309 0.263194 0.274613 0.284720 0.286069 0.292404 0.302707 0.308084 0.310696 0.313570 0.318305 0.319940 0.324109 0.333563 0.337550 0.343405 0.346932 0.349574 0.358246 0.361007 0.364213 0.368433 0.371226 0.374545 0.381086 0.387390 0.397504 0.399232 0.399798 0.407728 0.414746 0.419044 0.440076 0.452548 0.457522 0.467664 0.467722 0.473401 0.491030 0.496382 0.521909 0.527099 0.533784 0.544605 0.551104 0.554829 0.569533 0.573758 0.599813 0.606745 0.607379 0.611655 0.626989 0.641602 0.651468 0.668794 0.671119 0.674609 0.683009 0.694766 0.716506 0.719377 0.720063 0.729220 0.790509 0.795000 0.804994 0.826457 0.837854 0.863337 0.872429 0.884695 0.889025 0.911165 0.911969 0.928944 0.953263 0.967265 0.973390 0.988845 1.006494 1.015837 1.029883 1.050387 1.078387 1.098009 1.107270 1.112556 1.163013 1.180933 1.192220 1.249344 1.296280 1.320157 1.340777 1.362555 1.410174 1.422671 1.457509 1.467235 1.537903 1.728430 1.735357 1.758947 22.230340 22.330408 22.423038 22.465497 22.494479 22.529517 22.535356 22.543980 22.573412 22.600341 22.654789 22.660397 22.695314 22.717527 22.744005 22.749745 31.336997 31.529006 41.442867 41.503401 41.519633 41.549469 29.114759 29.116771 29.116897 29.116277 22.046812 22.045222 15.955449 15.953789 15.954436 15.953798 15.954768 15.953435 15.953384 15.953684 15.954192 15.953756 15.953400 15.956115 15.954415 15.954436 15.955680 15.955705 2.495465 2.366736 2.694531 2.818273 2.230857 1.567627 1.514705 1.731924 1.738653 1.636164 1.732671 1.628585 1.905651 1.891795 1.567897 1.658617 1.597750 1.821312 1.699540 1.491530 1.611529 1.882545 1.525064 1.702091 1.659608 1.391186 1.744522 1.911675 1.756945 1.517427 1.672290 1.544570 1.760122 1.447254 1.219749 1.170169 1.259846 2.001337 1.623249 1.283789 1.444424 1.495322 1.542251 1.395036 1.662861 2.244410 2.128116 1.374246 1.493497 2.381436 1.145039 2.281592 2.586859 1.534366 1.949963 2.226097 1.840292 1.409989 1.399585 1.932596 1.860341 2.034942 2.344196 2.654318 2.121845 1.801815 1.290887 1.789963 1.877034 1.329190 1.506201 1.412917 1.733567 1.807679 1.666679 1.793720 1.505849 1.512462 2.134069 2.551254 1.375956 1.652734 1.738350 1.202380 1.849775 1.360673 1.250917 1.594441 1.578030 1.894357 1.287288 1.326553 1.282638 1.580290 1.932825 1.414227 1.673712 1.324474 1.773002 2.243625 1.324867 1.460406 1.361994 1.416915 1.698891 1.628657 2.332734 1.433917 1.673020 2.287783 1.939237 1.489884 1.750149 1.509518 1.857691 1.454972 2.119423 2.256826 2.407572 1.485949 2.212718 2.059173 1.506973 2.525194 2.175037 2.436994 1.540052 1.554013 2.304634 1.926433 2.503913 1.560918 2.683366 2.017030 2.534170 2.369147 2.307142 2.764250 2.654989 2.129556 3.288770 2.515271 2.461387 2.083875 1.952255 2.153082 2.685427 2.645371 2.428402 2.334494 2.321225 2.239965 2.201786 2.633797 2.520876 2.320193 2.224250 2.616861 2.519389 2.436625 2.616600 2.544365 2.779229 2.786265 2.773695 2.730449 2.876370 2.795816 2.780221 2.810121 2.836435 2.939554 2.914905 3.015193 3.051590 2.917805 3.030765 2.897891 2.893508 2.755337 2.813273 2.718418 2.776724 2.727667 2.902263 2.807440 2.922552 3.528469 3.198399 3.220018 3.924933 2.944242 4.849631 5.404941 5.260326 5.133300 57.411905 57.409663 57.410838 57.408890 57.394107 57.405597 57.406835 57.405311 57.400413 57.397091 57.396431 57.394875 57.400504 57.396609 57.381817 57.380961 80.066786 80.068435 105.851872 105.843944 105.841263 105.838536 1.020023773725D+03 PT3674S Thu Jan 4 22:51:09 2018 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 O O O O 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 -0.275914 -0.124383 -0.183795 -0.180228 -0.081033 0.040203 0.411221 0.074247 0.304234 0.095465 -0.351475 -0.362058 -0.313345 0.107686 0.339020 -0.371175 -0.382304 -0.374808 -0.331656 -0.221799 -0.227863 -0.225676 0.265185 0.255829 0.268910 0.286170 0.288731 0.271746 0.278659 0.239706 0.240429 0.240069 0.00000 -14.03280 -10.06381 -10.02706 -9.98856 -9.98760 -9.96526 -9.96299 -9.95255 -9.94984 -9.94950 -9.94683 -9.93947 -9.93590 -9.93512 -9.93471 -9.93241 -9.93216 -1.11424 -1.05593 -0.99088 -0.95906 -0.88298 -0.83099 -0.80913 -0.77505 -0.74387 -0.71859 -0.71311 -0.70224 -0.66968 -0.63117 -0.59865 -0.58672 -0.58042 -0.55915 -0.55047 -0.53163 -0.50865 -0.49462 -0.47475 -0.47394 -0.46224 -0.45152 -0.44319 -0.44001 -0.43077 -0.42520 -0.41793 -0.41514 -0.40547 -0.40199 -0.39920 -0.37610 -0.37278 -0.37272 -0.36961 -0.34317 -0.33781 -0.33439 -0.32924 -0.32636 -0.28894 -0.28399 -0.27537 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13248 0.85912 0.96109 0.91185 1.03559 1.16073 1.19770 0.22024 0.36507 0.42094 1.13254 0.85910 0.97982 0.86405 1.20019 1.11441 1.05676 0.33240 0.31243 0.33715 1.13277 0.85882 0.99170 0.93103 1.21852 1.02825 1.03750 0.36943 0.29867 0.33933 1.13277 0.85882 0.99217 0.93085 1.31407 0.96758 1.00209 0.41959 0.26511 0.31937 1.15980 0.83020 0.88761 0.78318 0.90412 1.04809 0.96206 -0.04746 0.27729 0.28948 1.15966 0.83047 0.89484 0.64487 1.00374 0.94870 0.95621 0.17485 0.13103 0.22879 1.17439 0.81389 0.75932 0.43475 0.90776 0.87438 0.81360 -0.12004 -0.19033 0.02551 1.17436 0.81393 0.75866 0.42720 0.89258 0.85364 0.83986 -0.10541 0.10151 0.17882 1.17431 0.81387 0.75399 0.46474 0.88462 0.89535 0.84406 -0.09564 -0.10897 0.07498 1.17454 0.81377 0.79428 0.35686 0.94849 0.76721 0.78124 -0.08872 0.16444 0.18469 1.17442 0.81383 0.75710 0.61593 0.92196 0.87961 0.78932 -0.01433 0.20116 0.20531 1.17440 0.81398 0.75353 0.57879 0.92477 0.87486 0.80449 0.07419 0.17398 0.21157 1.17439 0.81390 0.75455 0.60351 0.93705 0.87744 0.79349 0.07034 0.14582 0.18502 1.17461 0.81378 0.80016 0.26596 0.77892 0.86564 0.80207 0.07806 0.13594 0.14896 1.17442 0.81394 0.77010 0.38230 0.77650 0.91787 0.86905 -0.07599 -0.08700 0.07873 1.17437 0.81400 0.75219 0.58967 0.94320 0.87350 0.80237 0.12678 0.13346 0.17453 1.17438 0.81399 0.75432 0.57831 0.92983 0.88169 0.80369 0.10453 0.15659 0.18842 1.17440 0.81400 0.75575 0.56709 0.93607 0.87162 0.79649 0.07796 0.17173 0.19685 1.17440 0.81400 0.75487 0.56206 0.92733 0.87776 0.80029 0.03436 0.18041 0.20575 1.17441 0.81413 0.75552 0.52732 0.91840 0.87950 0.80872 -0.00941 0.14897 0.20108 1.17441 0.81414 0.75541 0.53188 0.92362 0.87643 0.80669 0.02478 0.12736 0.18809 1.17445 0.81414 0.76030 0.53137 0.94641 0.85611 0.78761 0.14795 0.05219 0.15231 0.50997 0.23473 0.51395 0.24250 0.50391 0.18360 0.50603 0.20310 0.50577 0.20292 0.51117 0.21678 0.51140 0.21536 0.51475 0.24799 0.51473 0.24753 0.51477 0.24734 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 O O O O 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 -0.264792 -0.188838 -0.206010 -0.202416 -0.094366 0.026839 0.506796 0.064846 0.298692 0.103198 -0.344294 -0.384553 -0.355507 0.135896 0.380071 -0.384066 -0.385742 -0.361957 -0.331233 -0.218629 -0.222807 -0.222837 0.255299 0.243552 0.312489 0.290867 0.291308 0.272054 0.273238 0.237264 0.237743 0.237896 0.00000 -2.94793858e+00 9.09584568e-01 6.52240863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4929 2.3119 1.6578 8.0148 -142.0263 -124.1337 -126.8142 2.8623 2.7637 2.7316 -11.0349 6.8577 4.1772 2.8623 2.7637 2.7316 -652.1000 14.2745 29.0311 -4.5591 -2.4360 18.3446 10.4417 8.0416 24.7277 -19.2844 -16035.9593 -831.7900 -462.9903 -289.0124 -36.3442 -254.0093 -215.9308 -93.0448 -236.9945 -2501.9534 -2534.8901 -204.2639 37.0322 -15.9385 -81.0492 0 -1024.7323774 9.119E-9 7.971E-5 -8.2041573,5.0985409,3.1056164,2.1280758,2.0547708,2.0308457 C01 [X(C16H10N2O4)] -2.9479386 0.9095846 0.6522409 @ 0.000316554 -0.000036113 -0.000092399 0.000083267 -0.000029604 -0.000064354 -0.000114543 -0.000033216 -0.000037983 -0.000090221 0.000047867 0.000025726 -0.000063580 -0.000059548 -0.000141660 0.000272780 -0.000030825 -0.000000327 0.000051625 -0.000050054 0.000051576 0.000123414 -0.000018652 0.000086373 0.000011279 -0.000053099 -0.000031547 -0.000049330 0.000166628 0.000227859 -0.000063134 0.000013775 -0.000129548 -0.000094390 0.000046799 -0.000021894 -0.000061916 -0.000000905 0.000000318 -0.000344728 0.000020957 0.000064968 -0.000209534 0.000010728 0.000003554 0.000127412 -0.000014620 0.000028311 0.000116498 -0.000000161 -0.000008407 -0.000017931 0.000021197 0.000012185 0.000002407 0.000020152 0.000006915 0.000004837 -0.000009731 -0.000005752 -0.000005105 0.000002323 0.000003318 0.000004334 0.000002721 0.000003614 0.000035171 -0.000001922 0.000025682 0.000015196 -0.000006337 0.000001655 -0.000043519 -0.000015772 -0.000004867 -0.000013026 0.000001343 -0.000009321 -0.000005372 0.000005123 -0.000001884 0.000002572 -0.000003189 -0.000001044 -0.000001790 0.000000483 0.000002474 0.000002465 -0.000002931 0.000000110 0.000001179 0.000007071 0.000005625 0.000007130 -0.000000483 0.000000725 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000230001 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19468.inp" -scrdir="/scratch/" chk=000230001-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230001 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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| 0.000329 0.000086 0.014907 0.005909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.5928939068 240 568 240 76 76 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 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345343 0.000000 9.593329 7.816959 0.000000 8.934784 6.824993 2.283153 0.000000 2.318967 3.602554 8.873188 8.781670 0.000000 8.621611 6.709362 1.292694 1.291703 8.148471 0.000000 4.715961 3.555720 5.045188 5.042708 3.849004 4.307607 0.000000 2.333864 2.533090 7.651379 7.406469 1.421702 6.841247 2.612085 0.000000 2.466870 4.766112 11.285721 10.978364 2.503362 10.474771 6.240744 3.639814 0.000000 1.432489 3.477663 9.860497 9.523276 1.325988 9.027531 4.821504 2.209822 1.455247 0.000000 3.702888 3.299418 6.447341 6.488040 2.426909 5.760841 1.457086 1.385822 4.881902 3.512624 0.000000 6.049898 4.986780 4.174388 4.796924 4.836946 3.772118 1.433939 3.811375 7.323485 5.968138 2.455618 0.000000 4.838292 3.035029 4.811319 4.183155 4.648937 3.784396 1.432419 3.245453 6.795529 5.340338 2.568154 2.460427 0.000000 1.454198 1.241039 8.159758 7.486322 2.375467 7.170734 3.385134 1.499884 3.667910 2.297465 2.632574 4.779355 3.386455 0.000000 7.226883 5.449836 2.379651 2.379823 6.667624 1.482591 2.825018 5.371968 9.010039 7.567473 4.278634 2.417640 2.432343 5.786948 0.000000 7.187129 5.789417 2.773489 3.652677 6.182677 2.495085 2.475745 5.058820 8.645046 7.255667 3.764394 1.401828 2.848234 5.825702 1.413505 0.000000 6.194352 4.212606 3.654647 2.779277 6.032974 2.497754 2.463192 4.640752 8.199093 6.744016 3.832525 2.825360 1.404305 4.740501 1.413298 2.470691 0.000000 3.769925 5.959322 11.810808 11.754800 2.978293 11.122128 6.816690 4.355906 1.423914 2.483401 5.373952 7.700186 7.601183 4.776364 9.640137 9.081196 8.995801 0.000000 2.841571 5.147673 12.277389 11.754177 3.761710 11.375804 7.269498 4.669024 1.422906 2.502069 6.007281 8.462123 7.613566 4.271504 9.943963 9.727615 8.994749 2.465906 0.000000 4.915865 7.200970 13.213214 13.154399 4.383697 12.529061 8.223668 5.750090 2.449001 3.772558 6.780084 9.091649 8.992806 6.063229 11.047111 10.477440 10.390694 1.406997 2.835161 0.000000 4.250678 6.549974 13.631792 13.155715 4.948255 12.755589 8.602693 5.991204 2.449042 3.786028 7.291569 9.744121 9.004983 5.677491 11.313795 11.041598 10.391593 2.834138 1.409107 2.454526 0.000000 5.110792 7.456112 14.065351 13.804866 5.200342 13.287516 9.024691 6.446293 2.826504 4.281659 7.625542 10.026659 9.621994 6.442725 11.816999 11.382436 11.025596 2.447973 2.448693 1.417369 1.415495 0.000000 4.342087 4.335483 6.739998 7.118501 2.506566 6.241267 2.160999 2.064353 4.992289 3.792058 1.099340 2.567479 3.498056 3.517752 4.791637 3.969145 4.623195 5.187099 6.266469 6.560985 7.441324 7.570303 0.000000 6.336792 5.646908 4.830846 5.767354 4.754388 4.653046 2.187673 4.008487 7.251751 6.002685 2.635398 1.096039 3.452982 5.219123 3.412821 2.160876 3.921391 7.424817 8.497991 8.778073 9.700180 9.827432 2.265710 0.000000 4.112838 2.050564 5.775563 4.833242 4.426433 4.658982 2.192470 3.015747 6.292271 4.859992 2.832504 3.455570 1.092607 2.679266 3.422286 3.940831 2.163211 7.258691 6.947754 8.612598 8.355187 9.099044 3.902514 4.362881 0.000000 8.186789 6.871534 2.428552 3.975127 7.015005 2.692742 3.476418 5.990206 9.507793 8.155986 4.643367 2.188004 3.940633 6.857095 2.171622 1.092806 3.450896 9.835351 10.648578 11.213540 11.931684 12.190934 4.652641 2.518758 5.033157 0.000000 6.615522 4.424679 3.975591 2.432581 6.785921 2.692638 3.462668 5.366904 8.791260 7.348975 4.742865 3.918010 2.182578 5.190291 2.168828 3.449313 1.093080 9.700431 9.454802 11.074851 10.863183 11.605245 5.615604 5.014039 2.511803 4.334293 0.000000 4.102942 6.054399 11.198700 11.333615 2.646627 10.604082 6.311334 4.066020 2.175137 2.680791 4.854780 7.037107 7.260399 4.819976 9.124846 8.436135 8.622586 1.094597 3.449458 2.186227 3.928520 3.448879 4.474746 6.642669 7.072193 9.112841 9.417603 0.000000 2.466537 4.569244 12.059755 11.342386 4.046324 11.077711 7.155825 4.647679 2.179535 2.720551 6.031348 8.447867 7.293397 3.908142 9.691901 9.631418 8.630735 3.452850 1.094153 3.929227 2.183057 3.445804 6.473529 8.623846 6.509345 10.610286 8.976957 4.344380 0.000000 5.891566 8.123724 13.719838 13.817657 5.051440 13.116582 8.815823 6.462749 3.442215 4.652047 7.358948 9.556157 9.700356 6.946896 11.635652 10.956051 11.082020 2.170814 3.930180 1.095028 3.446054 2.181631 6.991128 9.127858 9.410216 11.615988 11.827543 2.521297 5.024255 0.000000 4.888335 7.079290 14.426397 13.818872 5.903039 13.497014 9.434238 6.839087 3.441770 4.670689 8.179022 10.634036 9.719403 6.342046 12.080312 11.896608 11.082538 3.929098 2.171977 3.446442 1.094968 2.180126 8.408905 10.653562 8.988550 12.820554 11.473365 5.023486 2.514771 4.350169 0.000000 6.179194 8.522549 15.147352 14.900388 6.276368 14.379146 10.110056 7.538070 3.922027 5.377172 8.703199 11.090898 10.717507 7.528579 12.907229 12.454104 12.121119 3.438856 3.439821 2.181587 2.180025 1.095523 8.611516 10.859303 10.189865 13.246903 12.697421 4.355157 4.351054 2.511548 2.510194 0.000000 C16H10N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,16,17,11,7,9,15,8,10,14,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:32OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s5s9;s7s8;s7;s7;s1s2s8;s6;s12s15;s13s15;s9;s9;s18;s19;s20s21;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2571536 0.0871588 0.0815080 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= 11628 NPrTT= 61218 LenC2= 9026 LenP2D= 29170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.25D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1024.25745007528 -1024.39437859983 -0.136928524549 -1024.55445552451 -0.160076924685 -1021.45930488081 3.095150643704 -1024.32841873445 -2.869113853642 -1024.67315251477 -0.344733780315 -1024.59460136468 0.078551150089 -1024.70216580475 -0.107564440069 -1024.72079159078 -0.018625786029 -1024.73088453796 -0.010092947186 -1024.73228581963 -0.001401281670 -1024.73235372103 -0.000067901401 -1024.73235842637 -0.000004705335 -1024.73238649602 -0.000028069653 -1024.73238548514 0.000001010879 -1024.73238668484 -0.000001199699 -1024.73238663092 0.000000053918 -1024.73238687862 -0.000000247693 -1024.73238689169 -0.000000013074 -1024.73238689366 -0.000000001966 -1024.73238689379 -0.000000000130 -1024.73238689377 0.000000000014 -1024.73238689379 -0.000000000017 -1024.73238689 23 1.020023776272e+03 -5.425964788372e+03 1.863615731299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206087. 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= 28920 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= 1.26D-14 1.01D-09 XBig12= 3.72D+03 5.63D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.26D-14 1.01D-09 XBig12= 6.94D+02 7.17D+00. 96 vectors produced by pass 2 Test12= 1.26D-14 1.01D-09 XBig12= 2.78D+00 1.83D-01. 96 vectors produced by pass 3 Test12= 1.26D-14 1.01D-09 XBig12= 2.56D-03 6.22D-03. 89 vectors produced by pass 4 Test12= 1.26D-14 1.01D-09 XBig12= 7.70D-07 1.24D-04. 30 vectors produced by pass 5 Test12= 1.26D-14 1.01D-09 XBig12= 1.02D-10 1.78D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.01D-09 XBig12= 1.62D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.583 -13.603 200.283 -0.031 0.059 74.325 1286.091 -108.511 545.275 -0.109 0.468 111.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2265.800S Thu Jan 4 23:00:49 2018 -18.84611 -18.80561 -18.80542 -18.80205 -14.21607 -14.03281 -10.06383 -10.02706 -9.98855 -9.98762 -9.96526 -9.96300 -9.95254 -9.94984 -9.94950 -9.94682 -9.93947 -9.93590 -9.93512 -9.93471 -9.93241 -9.93216 -1.11423 -1.05594 -0.99089 -0.95906 -0.88298 -0.83099 -0.80913 -0.77505 -0.74387 -0.71859 -0.71311 -0.70224 -0.66968 -0.63118 -0.59865 -0.58672 -0.58042 -0.55915 -0.55048 -0.53163 -0.50864 -0.49462 -0.47476 -0.47394 -0.46224 -0.45153 -0.44319 -0.44001 -0.43077 -0.42520 -0.41794 -0.41514 -0.40547 -0.40199 -0.39920 -0.37610 -0.37278 -0.37272 -0.36962 -0.34317 -0.33781 -0.33439 -0.32925 -0.32636 -0.28894 -0.28400 -0.27537 -0.26683 -0.26575 -0.26193 -0.25342 -0.24964 -0.24337 -0.22533 -0.16050 -0.12743 -0.09340 -0.07498 -0.06263 -0.05021 -0.01421 0.02437 0.04592 0.04820 0.06471 0.07747 0.08478 0.08694 0.09283 0.11057 0.11556 0.12240 0.13066 0.13382 0.13514 0.14377 0.14492 0.14852 0.15805 0.17049 0.17891 0.18606 0.19118 0.20078 0.21119 0.21470 0.21709 0.21928 0.22916 0.23788 0.24276 0.25254 0.25828 0.26317 0.27461 0.28472 0.28604 0.29238 0.30270 0.30808 0.31069 0.31359 0.31830 0.31995 0.32412 0.33359 0.33757 0.34340 0.34694 0.34958 0.35834 0.36100 0.36422 0.36844 0.37123 0.37455 0.38110 0.38741 0.39751 0.39923 0.39982 0.40776 0.41476 0.41906 0.44006 0.45254 0.45754 0.46768 0.46774 0.47341 0.49103 0.49638 0.52192 0.52710 0.53379 0.54460 0.55112 0.55484 0.56953 0.57377 0.59982 0.60676 0.60739 0.61166 0.62696 0.64159 0.65148 0.66880 0.67112 0.67463 0.68303 0.69476 0.71653 0.71936 0.72006 0.72921 0.79049 0.79496 0.80498 0.82646 0.83781 0.86332 0.87242 0.88469 0.88901 0.91116 0.91195 0.92890 0.95323 0.96724 0.97338 0.98882 1.00646 1.01579 1.02986 1.05036 1.07839 1.09799 1.10726 1.11255 1.16301 1.18092 1.19221 1.24933 1.29623 1.32015 1.34078 1.36256 1.41018 1.42266 1.45751 1.46724 1.53789 1.72842 1.73537 1.75897 22.23034 22.33041 22.42303 22.46550 22.49447 22.52952 22.53536 22.54398 22.57341 22.60034 22.65479 22.66040 22.69532 22.71752 22.74401 22.74975 31.33701 31.52900 41.44287 41.50339 41.51962 41.54948 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 O O O O 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 -0.264798 -0.188767 -0.206022 -0.202432 -0.094348 0.026850 0.506749 0.064888 0.298844 0.103206 -0.344300 -0.384632 -0.355399 0.135767 0.380111 -0.383953 -0.385841 -0.361952 -0.331420 -0.218656 -0.222791 -0.222871 0.255321 0.243570 0.312505 0.290818 0.291344 0.272020 0.273282 0.237265 0.237724 0.237915 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 O O O O N N C C C C C C C C C C C C C C C C -0.264798 -0.188767 -0.206022 -0.202432 -0.094348 0.026850 0.506749 0.064888 0.298844 0.103206 -0.088979 -0.141062 -0.042894 0.135767 0.380111 -0.093135 -0.094497 -0.089932 -0.058138 0.018609 0.014932 0.015044 0.00000 -2.89934592e+00 -1.23991715e+00 -3.94859410e-04 6.14583191e+02 -1.36026608e+01 2.00283350e+02 -3.05618145e-02 5.91064297e-02 7.43254246e+01 -3.9164 -0.0009 -0.0005 0.0004 0.4427 3.5462 23.1123 37.6448 55.5083 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 23.1089 37.6139 55.5068 56.3788 73.2344 82.5218 115.4875 127.8690 190.8999 200.8955 204.0763 227.9464 281.7841 321.2718 353.3808 379.6102 392.3841 401.5753 421.0403 449.3801 481.5495 503.5676 513.3036 549.9470 611.4879 622.6164 646.2750 660.3938 666.4858 675.1643 695.8823 713.3956 738.1164 746.1768 754.4813 783.9985 787.6751 807.8569 847.1143 847.4019 861.2198 885.9012 943.6840 951.0168 954.6475 987.9567 994.6747 995.6877 1003.4088 1009.6008 1017.3548 1026.4901 1041.2217 1085.8032 1093.0647 1110.5331 1142.8105 1176.4123 1187.9028 1191.9093 1221.9828 1237.6106 1281.6414 1318.6499 1321.9341 1348.8838 1368.5915 1389.3312 1407.1016 1426.7105 1438.9374 1467.5048 1481.1297 1528.6942 1576.5247 1582.1944 1603.3321 1609.9067 1639.9307 1691.6773 3110.8419 3135.4886 3141.3787 3147.0883 3158.7262 3164.8586 3168.7126 3177.1106 3184.1382 3186.5555 8.1989 5.3865 6.9160 6.7436 6.3504 6.2393 7.5364 7.7606 8.4450 7.9712 9.3862 6.8132 6.4264 8.2553 4.7817 7.7238 4.1663 2.8420 3.2196 9.4901 3.7192 7.9049 3.4982 7.8174 6.5588 7.3998 9.1373 7.5789 4.8133 6.0469 1.7215 8.5446 9.7986 5.1943 6.4358 9.8371 1.9347 11.9926 5.7810 1.3382 1.2466 1.3896 7.4745 1.4135 1.4842 6.2251 1.3859 1.3891 3.1969 1.3367 3.4628 1.3328 2.8398 1.7304 3.1254 1.9731 2.1781 1.0590 1.1376 2.1579 2.2191 2.9409 3.6289 1.4324 1.3752 2.5447 4.5581 8.5324 4.2755 3.1127 2.3324 2.4582 2.3098 6.5163 7.2154 6.0947 6.0007 6.0407 8.6220 11.8096 1.0872 1.0858 1.0904 1.0889 1.0933 1.0920 1.0967 1.1007 1.0948 1.0959 0.0026 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