Gaussian 09 GINC-KIMIK2063 CBGUSER 000291931 EM64L-G09RevD.01 10-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14733.inp" -scrdir="/scratch/" chk=000291931.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291931 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 3 13 14 25 5 6 15 16 7 17 18 8 19 20 8 9 10 11 21 12 22 12 13 23 24 26 1.2049 1.3712 1.3058 1.4282 1.0262 1.5502 1.5507 1.1018 1.1018 1.5024 1.105 1.105 1.502 1.1046 1.1046 1.4178 1.3853 1.3877 1.4129 1.092 1.4039 1.0867 1.4032 1.4772 1.088 1.1004 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 2 2 11 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 14 25 25 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 9 9 7 10 10 11 21 21 12 22 22 12 13 13 11 23 23 11 24 24 3 26 26 119.3054 119.089 121.2855 119.6254 107.3922 110.7005 110.7001 110.7129 110.7125 106.6612 105.23 111.4718 111.4728 111.2166 111.2195 106.334 105.1957 111.3586 111.3578 111.2724 111.2695 106.4853 111.0583 128.0471 120.8946 111.1238 128.3565 120.5197 118.686 121.2855 120.0284 118.8504 121.0245 120.1251 120.2698 121.3673 118.3628 120.7794 118.9552 120.2654 119.1971 125.7601 115.0428 124.3571 124.9689 110.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 2 2 25 25 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 6 6 7 7 7 7 21 21 8 8 22 22 9 9 13 13 9 9 12 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 3 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 25 11 24 1 26 1 26 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 21 11 21 12 22 12 22 12 13 12 13 11 23 11 23 10 23 10 23 2 24 2 24 -179.9913 0.0116 -179.9907 -0.0055 0.0086 -179.9942 -179.9942 0.003 0.0321 -120.6403 120.7085 -120.9368 118.3909 -0.2604 121.0003 0.328 -118.3233 -0.032 -120.6884 120.6205 120.9291 0.2727 -118.4185 -120.9924 118.3512 -0.3399 -0.0204 179.9823 120.8195 -59.1777 -120.8632 59.1396 0.0202 -179.982 120.7333 -59.2689 -120.6903 59.3075 0.0001 -179.9979 179.9976 -0.0004 179.999 -0.0042 0.002 179.9988 -179.9991 -0.0007 -0.0015 179.997 -0.0017 -179.9984 -179.9986 0.0048 0.0018 -179.9958 -179.9967 0.0058 -0.0002 179.9973 179.9966 -0.0059 -0.1662 179.8471 179.8371 -0.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5302 LenP2D= 18053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.14D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.01016 0.01067 0.01318 0.01321 0.01346 0.01443 0.01570 0.01676 0.01724 0.01736 0.02008 0.02042 0.02117 0.02149 0.02156 0.02937 0.03074 0.03249 0.04720 0.05091 0.05791 0.05806 0.07404 0.07509 0.08419 0.08430 0.09671 0.11224 0.13513 0.16000 0.16000 0.16001 0.16013 0.16181 0.20491 0.22005 0.22153 0.22371 0.22553 0.23577 0.24060 0.24719 0.24986 0.26159 0.27232 0.27381 0.30915 0.32125 0.33052 0.33139 0.33151 0.33178 0.33188 0.33479 0.33484 0.33664 0.34528 0.34639 0.35098 0.35211 0.37675 0.38940 0.41398 0.43342 0.44089 0.44576 0.46557 0.48688 0.51031 0.67354 0.91486 RFO step: Lambda=-2.83552934D-06. 1 2 3 0.00149178 0.00000277 0.00000000 0.00000185 0.00000086 0.00000086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.36502 2.62010 2.49126 2.64513 1.95454 2.96480 2.96516 2.08562 2.08561 2.87440 2.09086 2.09085 2.87251 2.09205 2.09207 2.68690 2.65377 2.66765 2.69481 2.06973 2.66824 2.07164 2.69104 2.77061 2.07435 2.10048 2.11083 2.04330 2.12919 2.10658 2.04742 1.87232 1.93206 1.93211 1.93118 1.93129 1.86574 1.83433 1.94911 1.94921 1.93881 1.93873 1.85567 1.83272 1.94900 1.94899 1.94013 1.94007 1.85503 1.94070 2.23525 2.10723 1.94472 2.24089 2.09758 2.08484 2.12869 2.06966 2.08276 2.10507 2.09536 2.08599 2.12113 2.07607 2.10798 2.09136 2.08385 2.12083 2.12946 2.03289 2.21311 2.16226 1.90781 -3.14158 0.00008 3.14138 0.00004 -0.00058 -3.14104 3.14096 0.00049 0.00040 -2.10351 2.10427 -2.10825 2.07103 -0.00437 2.10920 0.00529 -2.07011 -0.00042 -2.10487 2.10395 2.10878 0.00433 -2.07004 -2.10974 2.06900 -0.00537 -0.00023 3.14127 2.11047 -1.03122 -2.11099 1.03050 0.00029 -3.14128 2.11058 -1.03099 -2.10995 1.03165 -0.00004 3.14154 -3.14155 0.00003 3.14159 0.00006 -0.00011 3.14155 -3.14156 0.00006 0.00005 -3.14151 0.00010 -3.14129 -3.14155 0.00024 -0.00005 3.14152 3.14151 -0.00011 -0.00002 -3.14159 3.14137 -0.00020 -0.00041 3.14094 3.14138 -0.00045 -0.00023 0.00010 -0.00035 -0.00014 -0.00012 -0.00007 -0.00002 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 -0.00016 -0.00003 -0.00003 0.00001 -0.00013 -0.00011 -0.00009 -0.00002 -0.00009 -0.00009 -0.00008 -0.00004 -0.00005 -0.00009 -0.00021 -0.00080 -0.00030 -0.00007 0.00036 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 -0.00006 0.00011 -0.00004 -0.00002 0.00006 0.00007 0.00007 -0.00014 -0.00001 0.00003 -0.00002 -0.00031 0.00025 0.00005 0.00001 -0.00011 0.00010 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00051 -0.00028 -0.00076 -0.00027 -0.00021 -0.00009 -0.00009 -0.00008 -0.00028 -0.00009 -0.00009 -0.00050 -0.00011 -0.00011 -0.00008 -0.00027 -0.00021 -0.00019 -0.00008 -0.00031 -0.00028 -0.00010 -0.00019 -0.00019 -0.00030 -0.00068 -0.00317 -0.00101 -0.00102 0.00204 -0.00004 -0.00004 -0.00004 0.00022 0.00021 -0.00030 -0.00004 -0.00010 -0.00010 0.00010 0.00009 0.00005 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00002 0.00005 -0.00004 -0.00001 -0.00003 -0.00014 0.00017 -0.00017 -0.00044 0.00061 -0.00017 -0.00027 0.00044 0.00016 0.00038 -0.00054 0.00002 0.00026 -0.00028 -0.00117 0.00100 0.00017 0.00021 -0.00110 0.00090 0.00014 -0.00025 0.00024 -0.00002 0.00294 -0.00327 0.00331 -0.00290 -0.00011 -0.00015 -0.00008 -0.00033 -0.00037 -0.00030 0.00009 0.00005 0.00012 0.00010 0.00012 0.00010 0.00016 0.00018 0.00016 0.00006 0.00008 0.00006 0.00008 0.00006 -0.00001 -0.00003 0.00017 0.00015 -0.00006 -0.00004 -0.00005 -0.00003 -0.00007 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 0.00018 -0.00007 0.00018 0.00011 0.00052 -0.00027 -0.00078 -0.00027 -0.00021 -0.00009 -0.00009 -0.00009 -0.00028 -0.00009 -0.00009 -0.00050 -0.00011 -0.00011 -0.00009 -0.00027 -0.00021 -0.00020 -0.00008 -0.00032 -0.00028 -0.00009 -0.00020 -0.00019 -0.00031 -0.00069 -0.00317 -0.00099 -0.00105 0.00204 -0.00004 -0.00004 -0.00005 0.00022 0.00021 -0.00029 -0.00004 -0.00010 -0.00010 0.00010 0.00009 0.00005 0.00006 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00005 -0.00004 0.00000 -0.00003 -0.00015 0.00017 -0.00017 -0.00044 0.00061 -0.00017 -0.00028 0.00045 0.00016 0.00038 -0.00054 0.00002 0.00026 -0.00028 -0.00116 0.00099 0.00018 0.00021 -0.00114 0.00092 0.00013 -0.00025 0.00024 -0.00002 0.00294 -0.00327 0.00331 -0.00290 -0.00011 -0.00015 -0.00008 -0.00033 -0.00037 -0.00030 0.00009 0.00005 0.00011 0.00010 0.00012 0.00010 0.00016 0.00018 0.00015 0.00006 0.00008 0.00006 0.00008 0.00006 -0.00001 -0.00003 0.00017 0.00015 -0.00006 -0.00004 -0.00005 -0.00004 -0.00007 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 0.00018 -0.00007 0.00018 2.36513 2.62062 2.49099 2.64434 1.95427 2.96458 2.96507 2.08554 2.08552 2.87412 2.09077 2.09076 2.87201 2.09193 2.09196 2.68681 2.65350 2.66744 2.69462 2.06964 2.66792 2.07136 2.69095 2.77042 2.07416 2.10018 2.11014 2.04012 2.12819 2.10553 2.04946 1.87227 1.93203 1.93206 1.93140 1.93150 1.86544 1.83429 1.94902 1.94911 1.93890 1.93882 1.85572 1.83277 1.94899 1.94898 1.94009 1.94004 1.85506 1.94075 2.23521 2.10723 1.94469 2.24074 2.09775 2.08466 2.12825 2.07027 2.08258 2.10480 2.09581 2.08614 2.12152 2.07553 2.10800 2.09162 2.08357 2.11967 2.13045 2.03307 2.21332 2.16113 1.90873 -3.14144 -0.00017 -3.14157 0.00002 0.00237 3.13888 -3.13892 -0.00241 0.00029 -2.10366 2.10419 -2.10857 2.07066 -0.00467 2.10929 0.00534 -2.07000 -0.00032 -2.10475 2.10405 2.10894 0.00451 -2.06988 -2.10968 2.06908 -0.00532 -0.00015 3.14133 2.11046 -1.03125 -2.11082 1.03066 0.00023 -3.14133 2.11053 -1.03103 -2.11002 1.03160 -0.00005 3.14151 -3.14154 0.00002 -3.14157 0.00009 -0.00010 3.14155 -3.14158 0.00005 0.00005 -3.14151 0.00011 -3.14128 -3.14155 0.00025 -0.00004 3.14153 3.14151 -0.00009 -0.00003 3.14157 3.14136 -0.00022 -0.00048 3.14112 3.14132 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000796 0.000104 0.008392 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.015065e-06 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 3 13 14 25 5 6 15 16 7 17 18 8 19 20 8 9 10 11 21 12 22 12 13 23 24 26 1.2515 1.3865 1.3183 1.3997 1.0343 1.5689 1.5691 1.1037 1.1037 1.5211 1.1064 1.1064 1.5201 1.1071 1.1071 1.4218 1.4043 1.4117 1.426 1.0953 1.412 1.0963 1.424 1.4661 1.0977 1.1115 1.117 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 3 2 2 14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 2 2 11 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 14 25 25 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 9 9 7 10 10 11 21 21 12 22 22 12 13 13 11 23 23 11 24 24 3 26 26 117.0723 121.9934 120.6979 117.3087 107.2758 110.699 110.7017 110.6485 110.6548 106.8989 105.0994 111.676 111.6813 111.0854 111.0813 106.322 105.0069 111.6692 111.6688 111.1615 111.158 106.2856 111.1939 128.0705 120.7356 111.4241 128.3935 120.1824 119.4524 121.9647 118.5829 119.3331 120.6118 120.055 119.5182 121.5318 118.95 120.7783 119.8259 119.3958 121.5146 122.0093 116.4761 126.8017 123.8886 109.3096 -DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 13 13 3 3 2 2 25 25 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 6 6 7 7 7 7 21 21 8 8 22 22 9 9 13 13 9 9 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 3 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 14 25 11 24 1 26 1 26 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 21 11 21 12 22 12 22 12 13 12 13 11 23 11 23 10 23 10 23 2 24 2 -179.9992 0.0044 -180.0124 0.0023 -0.033 180.0316 -180.0364 0.0281 0.0228 -120.5223 120.5658 -120.7936 118.6613 -0.2505 120.8484 0.3033 -118.6085 -0.0241 -120.5999 120.5474 120.8242 0.2483 -118.6043 -120.8793 118.5448 -0.3079 -0.013 179.9814 120.9209 -59.0847 -120.9511 59.0433 0.0168 -179.9823 120.9275 -59.0717 -120.8915 59.1094 -0.0024 179.9968 -179.9973 0.0019 -180.0001 0.0036 -0.0062 179.9975 -179.9983 0.0037 0.0027 -179.9953 0.0059 -179.9824 -179.9977 0.014 -0.0029 179.9956 179.9951 -0.0064 -0.0013 180.0001 179.9872 -0.0113 -0.0236 179.9625 179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782337 0.000000 2.331139 1.371196 0.000000 8.344421 6.629789 7.997935 0.000000 6.840308 5.336959 6.682476 1.550155 0.000000 8.612464 6.481886 7.838114 1.550667 2.498916 0.000000 6.208606 4.233464 5.604657 2.425650 1.502398 2.408526 0.000000 7.354430 5.059959 6.398260 2.425198 2.407910 1.502006 1.417776 0.000000 4.922821 2.850451 4.221352 3.785110 2.596477 3.719959 1.385305 2.438459 0.000000 7.432419 4.839924 6.065500 3.788316 3.719589 2.601691 2.436031 1.387741 2.833826 0.000000 5.025733 2.401958 3.667905 4.779036 3.847845 4.280719 2.407150 2.791572 1.412893 2.440473 0.000000 6.375043 3.656763 4.784399 4.774240 4.274733 3.844370 2.785157 2.403507 2.442100 1.403882 1.403175 0.000000 4.086030 1.305835 2.310457 6.189707 5.113261 5.757763 3.773291 4.268077 2.520176 3.775116 1.477225 2.473960 0.000000 1.204948 2.413353 1.428241 8.711014 7.277798 8.768368 6.419601 7.401777 5.053890 7.253000 4.813749 6.051200 3.607267 0.000000 8.893910 7.288382 8.644102 1.101811 2.196463 2.197073 3.185733 3.185370 4.489488 4.493149 5.501796 5.497182 6.888760 9.308847 0.000000 8.896369 7.289864 8.645520 1.101847 2.196485 2.197096 3.186203 3.185840 4.490075 4.493740 5.502501 5.497888 6.889495 9.310803 1.767543 0.000000 6.679460 5.453095 6.747163 2.208607 1.104981 3.262743 2.163275 3.166155 2.948814 4.404240 4.256432 4.834116 5.389421 7.213246 2.936384 2.344111 0.000000 6.676468 5.451741 6.745944 2.208600 1.104955 3.263210 2.163292 3.166446 2.948629 4.404514 4.256358 4.834229 5.389265 7.211159 2.344111 2.936023 1.768802 0.000000 9.268657 7.081633 8.416745 2.207340 3.261673 1.104592 3.166363 2.163330 4.405065 2.956043 4.840593 4.254677 6.294881 9.386425 2.342664 2.935221 4.164764 3.770837 0.000000 9.270083 7.082204 8.417230 2.207349 3.261210 1.104618 3.166077 2.163314 4.404791 2.956231 4.840480 4.254754 6.294741 9.387400 2.935581 2.342668 3.769600 4.164766 1.769968 0.000000 4.064165 2.542712 3.836859 4.321446 2.889137 4.571739 2.163917 3.435955 1.091958 3.925750 2.175496 3.429979 2.746502 4.395951 4.951080 4.951621 2.985690 2.985268 5.277973 5.277625 0.000000 8.447038 5.789366 6.947869 4.320906 4.566428 2.890448 3.427983 2.159009 3.920526 1.086717 3.423121 2.164076 4.637479 8.197074 4.951754 4.952274 5.272603 5.272976 2.991218 2.991597 5.012432 0.000000 6.759316 3.977089 4.877230 5.797245 5.361237 4.742796 3.873115 3.385111 3.429383 2.152537 2.165959 1.087959 2.677614 6.249096 6.501334 6.502090 5.906226 5.906335 5.046113 5.046294 4.330178 2.476032 0.000000 4.776084 2.143711 2.637480 6.950254 6.013827 6.315121 4.590764 4.815315 3.468255 4.023207 2.183845 2.620409 1.100383 4.059182 7.655894 7.656060 6.342170 6.342816 6.771108 6.770367 3.826911 4.689705 2.352857 0.000000 3.225088 2.096393 1.026244 8.624413 7.398799 8.302176 6.201298 6.819782 4.847448 6.285990 4.028837 4.921169 2.556716 2.131231 9.289885 9.290879 7.522804 7.522254 8.831892 8.831965 4.638977 7.060518 4.783491 2.431096 0.000000 2.048913 3.339998 2.091481 9.788833 8.370182 9.790593 7.469831 8.392852 6.092974 8.142872 5.723792 6.875305 4.401416 1.104696 10.390400 10.392216 8.308239 8.306424 10.389289 10.390128 5.483613 9.038250 6.940407 4.636865 2.329855 0.000000 1.6560214 0.3002400 0.2553752 -9.91310 -9.90407 -9.90349 -9.90191 -9.89987 -9.89551 -9.89375 -9.89230 -9.89222 -0.98831 -0.93495 -0.80079 -0.77946 -0.73731 -0.68966 -0.66248 -0.63108 -0.59803 -0.56134 -0.54967 -0.52091 -0.51720 -0.48685 -0.46234 -0.44241 -0.42332 -0.40545 -0.39660 -0.39626 -0.37352 -0.36504 -0.36448 -0.35671 -0.34453 -0.32215 -0.30886 -0.30712 -0.30421 -0.28898 -0.28779 -0.24247 -0.23485 -0.21773 -0.21715 -0.19145 -0.07916 -0.03315 -0.02010 0.01161 0.04660 0.08576 0.09092 0.09274 0.10677 0.10879 0.11130 0.12535 0.13454 0.13534 0.14227 0.15737 0.16240 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75121 -14.06499 -14.04041 -10.00373 -9.94328 -9.91310 -9.90407 -9.90349 -9.90191 -9.89987 -9.89551 -9.89375 -9.89230 -9.89222 -0.98831 -0.93495 -0.80079 -0.77946 -0.73731 -0.68966 -0.66248 -0.63108 -0.59803 -0.56134 -0.54967 -0.52091 -0.51720 -0.48685 -0.46234 -0.44241 -0.42332 -0.40545 -0.39660 -0.39626 -0.37352 -0.36504 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4.3672 -67.1880 -78.4091 -84.3117 19.6415 0.3721 0.1965 9.4483 -1.7728 -7.6754 19.6415 0.3721 0.1965 51.6991 25.0216 0.9070 -14.8064 75.3131 1.6203 3.6877 -7.3511 0.8648 0.1207 -3864.4466 -865.6171 -106.8944 268.9478 -6.2941 23.8765 -5.3684 -13.0420 -6.3344 -934.9529 -743.0234 -170.9843 -1.4549 -3.9453 -10.0971 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 0 176.13049999999993 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889286 0.000000 2.371578 1.386497 0.000000 8.722177 6.728133 8.114626 0.000000 7.209539 5.420433 6.795121 1.568903 0.000000 8.951116 6.573187 7.928771 1.569097 2.526987 0.000000 6.530479 4.304609 5.688675 2.453240 1.521066 2.431290 0.000000 7.648288 5.130285 6.462839 2.451093 2.428798 1.520067 1.421849 0.000000 5.207275 2.902472 4.287977 3.831691 2.630602 3.759958 1.404316 2.456566 0.000000 7.666178 4.893278 6.092101 3.838245 3.761887 2.639839 2.456148 1.411661 2.849311 0.000000 5.217829 2.430679 3.680723 4.845522 3.900283 4.340341 2.444389 2.832240 1.426034 2.465638 0.000000 6.565460 3.702461 4.794349 4.834953 4.327227 3.892859 2.818208 2.437080 2.462221 1.411972 1.424038 0.000000 4.197951 1.318318 2.307399 6.242938 5.151666 5.806145 3.798236 4.297968 2.523883 3.793202 1.466145 2.489717 0.000000 1.251515 2.436829 1.399741 8.933067 7.501123 8.942400 6.591059 7.536122 5.198042 7.324253 4.866025 6.088419 3.607888 0.000000 9.280010 7.386783 8.763998 1.103664 2.214404 2.213931 3.212794 3.210546 4.535745 4.542341 5.567202 5.556792 6.941288 9.540054 0.000000 9.280668 7.387382 8.764507 1.103657 2.214434 2.214006 3.213202 3.210989 4.536289 4.542921 5.567836 5.557445 6.941875 9.540556 1.773210 0.000000 7.054660 5.530612 6.863427 2.228898 1.106436 3.292092 2.179166 3.185890 2.978558 4.443734 4.302682 4.882788 5.422514 7.449632 2.957575 2.367729 0.000000 7.053992 5.530258 6.863206 2.228961 1.106431 3.292444 2.179111 3.186039 2.978254 4.443813 4.302480 4.882734 5.422332 7.449307 2.367773 2.957361 1.771008 0.000000 9.599932 7.170551 8.500295 2.229458 3.293050 1.107063 3.189277 2.179718 4.443682 2.989299 4.897078 4.297911 6.341384 9.549784 2.367074 2.957013 4.197415 3.805835 0.000000 9.599769 7.170335 8.499971 2.229462 3.292687 1.107075 3.189021 2.179684 4.443475 2.989466 4.896975 4.297964 6.341183 9.549450 2.957283 2.367184 3.804895 4.197423 1.771604 0.000000 4.369220 2.575184 3.910139 4.380096 2.934364 4.621868 2.190933 3.460730 1.095252 3.944294 2.174313 3.446091 2.732000 4.569022 5.011005 5.011498 3.028600 3.028123 5.327327 5.327062 0.000000 8.674952 5.850171 6.972806 4.370256 4.612591 2.924477 3.453681 2.184187 3.945574 1.096265 3.457403 2.178516 4.667228 8.257635 5.000752 5.001325 5.317326 5.317453 3.019851 3.020251 5.040515 0.000000 6.889890 4.008099 4.852742 5.870898 5.423971 4.805736 3.915884 3.432946 3.454377 2.177240 2.183429 1.097701 2.692393 6.227268 6.574182 6.574858 5.964268 5.964229 5.104601 5.104706 4.346448 2.506978 0.000000 4.794501 2.127649 2.555249 7.034381 6.079567 6.396526 4.643544 4.878670 3.495195 4.073029 2.199582 2.662861 1.111528 3.954618 7.738681 7.739165 6.400201 6.400232 6.850575 6.850279 3.828706 4.751423 2.389734 0.000000 3.252077 2.111008 1.034300 8.690120 7.468363 8.334146 6.237739 6.828318 4.872926 6.249949 3.996120 4.870943 2.530549 2.087454 9.358941 9.359403 7.600747 7.600670 8.853772 8.853402 4.680828 7.017887 4.693483 2.304256 0.000000 2.091152 3.352865 2.059367 9.988787 8.581701 9.923042 7.613282 8.482220 6.211039 8.151405 5.730947 6.847355 4.364891 1.117002 10.603166 10.603710 8.543026 8.542691 10.505925 10.505626 5.647384 9.025563 6.837523 4.467877 2.247690 0.000000 1.6880939 0.2852070 0.2451085 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5270 LenP2D= 17911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.69D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.987751530529 -609.842744420559 0.145007109970 -610.188621909387 -0.345877488828 -610.241062398452 -0.052440489066 -610.257900208252 -0.016837809799 -610.260610734077 -0.002710525825 -610.260915820480 -0.000305086402 -610.260945430347 -0.000029609867 -610.260950924287 -0.000005493940 -610.260964084697 -0.000013160411 -610.260963547435 0.000000537262 -610.260964339660 -0.000000792225 -610.260964328577 0.000000011083 -610.260964356557 -0.000000027980 -610.260964357908 -0.000000001351 -610.260964357935 -0.000000000028 -610.260964357954 -0.000000000019 -610.260964357961 -0.000000000007 -610.260964358 18 6.078487966499e+02 -3.016994062926e+03 1.001296043119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28683243e-01 1.66372910e+00 1.99486299e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013182809 -0.067176271 -0.001005386 0.001576385 -0.005372230 -0.000079270 0.013052516 -0.009625574 -0.000060104 -0.007467932 -0.006489469 -0.000169774 0.002063564 -0.009731688 -0.000155427 -0.008855139 0.003314810 -0.000001061 -0.007076748 0.000926190 -0.000020374 -0.002888572 -0.010011602 -0.000179171 0.006812621 -0.005491082 -0.000045443 0.001996711 0.009979765 0.000175536 0.020187281 0.002258316 0.000128288 -0.005029996 0.008060862 0.000082627 -0.017556056 -0.002747489 -0.000118331 -0.000005739 0.067782738 0.000932065 -0.000946164 -0.000732948 0.000777537 -0.000929896 -0.000705117 -0.000784614 0.000903018 -0.000972134 -0.000435094 0.000910464 -0.000986894 0.000421716 -0.001226134 0.001361575 0.000752173 -0.001210854 0.001385661 -0.000712236 0.002991060 0.000267729 0.000023871 -0.004160083 0.004774563 0.000062341 0.003866379 0.005581390 0.000105562 0.006373710 0.004661841 0.000113544 0.003850852 0.004457335 0.000082561 0.005951560 0.005229723 0.000108466 0.067782738 0.012032425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.267853419300 -610.267925779647 -0.000072360347 -610.267881181674 0.000044597974 -610.267943122718 -0.000061941044 -610.267945036603 -0.000001913885 -610.267984811215 -0.000039774612 -610.267984589722 0.000000221493 -610.267984966893 -0.000000377171 -610.267985023629 -0.000000056737 -610.267985041819 -0.000000018189 -610.267985042957 -0.000000001139 -610.267985042983 -0.000000000025 -610.267985042997 -0.000000000014 -610.267985043 13 6.072856850170e+02 -2.997285214132e+03 9.916772440477e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746178 -14.071983 -14.046609 -10.003255 -9.950929 -9.922013 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0.583196 0.603302 0.636061 0.667305 0.679287 0.689713 0.722322 0.734729 0.753624 0.767170 0.790724 0.822106 0.841729 0.922402 0.926196 0.944758 0.958515 0.964454 0.978711 1.003577 1.021758 1.032663 1.045004 1.057200 1.076022 1.110986 1.127631 1.153675 1.169164 1.194567 1.223472 1.240714 1.288710 1.354886 1.437345 1.487944 1.506184 1.616265 22.295097 22.373539 22.516030 22.554232 22.585301 22.621359 22.638618 22.687420 22.696018 22.736968 22.802027 31.380633 31.505263 41.505783 29.118004 22.045936 22.046860 15.958610 15.953730 15.954779 15.954159 15.955007 15.953594 15.954856 15.953565 15.957298 15.957479 15.958495 2.278434 2.431318 1.657039 1.777120 1.513912 1.597393 1.562135 1.518708 1.687860 1.554414 1.572850 1.305698 1.566117 1.378468 1.249928 1.392420 0.849990 1.340826 1.414848 1.386058 1.335191 1.344514 0.972200 2.375562 1.118063 1.375549 1.520895 1.404338 1.318371 1.427281 1.247494 1.463217 1.853807 1.189220 2.321822 1.617412 1.686096 1.407210 2.047863 1.700472 1.322287 1.589365 1.321956 1.015589 1.582933 1.376192 1.549303 1.373422 1.372093 1.181612 1.055213 1.240567 1.311879 1.319132 1.301671 1.006000 1.078635 1.636598 1.872147 1.051205 1.320990 1.308980 1.290117 1.811708 1.273773 1.495243 1.301851 1.718913 1.921381 1.233612 1.937117 1.137043 1.585310 1.797541 1.178002 1.991137 2.129658 1.984757 2.132208 1.170887 1.869467 1.978719 2.180283 2.483609 1.423675 2.277213 1.469039 2.784738 1.564135 2.014637 2.691066 3.097977 1.606424 1.993234 2.236280 1.835829 2.275413 2.182346 1.996079 2.497580 3.467313 2.334927 2.386541 2.270786 2.243919 2.648166 2.516989 2.399262 2.864655 2.699229 2.566428 3.090004 2.734423 2.916629 3.015247 3.121513 2.848891 2.995100 2.463998 2.714665 2.803924 2.677568 2.606660 2.990953 2.610282 2.705615 2.953361 2.738747 2.759508 3.294178 2.778610 2.900184 2.926991 3.729809 3.024688 4.919719 57.413462 57.398481 57.414535 57.412982 57.407930 57.409802 57.397687 57.383988 57.383495 57.395243 57.385183 80.089014 80.053994 105.849728 6.072856850170D+02 PT592.900S 2018-04-10T15:00:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.163208 0.036665 -0.337339 -0.450440 -0.558689 -0.553135 0.275612 0.263368 -0.536922 -0.404192 0.480387 -0.427249 -0.397435 -0.032154 0.227615 0.227567 0.234233 0.234263 0.231410 0.231410 0.295220 0.246165 0.225146 0.210893 0.279448 0.161362 0.00000 -9.92201 -9.91348 -9.91277 -9.91078 -9.90889 -9.90302 -9.90265 -9.89906 -9.89885 -0.96713 -0.92513 -0.80047 -0.78302 -0.73713 -0.68962 -0.66478 -0.63299 -0.60055 -0.56327 -0.55062 -0.52365 -0.51939 -0.48675 -0.45944 -0.44094 -0.42290 -0.40766 -0.40114 -0.39476 -0.37596 -0.36638 -0.35875 -0.35680 -0.34173 -0.31771 -0.31326 -0.30979 -0.30679 -0.29288 -0.28993 -0.24499 -0.24089 -0.22121 -0.20931 -0.19554 -0.08739 -0.03978 -0.02460 0.00559 0.03918 0.07805 0.08519 0.08735 0.09804 0.10063 0.11014 0.12018 0.12974 0.13199 0.13770 0.14985 0.15733 0.18304 0.18810 0.20143 0.20933 0.22497 0.22587 0.23920 0.24850 0.24992 0.25924 0.26455 0.26529 0.27852 0.28342 0.28748 0.29002 0.31127 0.31450 0.32419 0.33351 0.33894 0.34414 0.34663 0.36776 0.37570 0.38276 0.38964 0.40063 0.41368 0.41998 0.42859 0.42864 0.43766 0.44366 0.45505 0.47079 0.47257 0.48256 0.51864 0.52192 0.52973 0.54889 0.56713 0.56810 0.58239 0.58320 0.60330 0.63606 0.66730 0.67929 0.68971 0.72232 0.73473 0.75362 0.76717 0.79072 0.82211 0.84173 0.92240 0.92620 0.94476 0.95852 0.96445 0.97871 1.00358 1.02176 1.03266 1.04500 1.05720 1.07602 1.11099 1.12763 1.15368 1.16916 1.19457 1.22347 1.24071 1.28871 1.35489 1.43735 1.48794 1.50618 1.61626 22.29510 22.37354 22.51603 22.55423 22.58530 22.62136 22.63862 22.68742 22.69602 22.73697 22.80203 31.38063 31.50526 41.50578 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74618 -14.07198 -14.04661 -10.00326 -9.95093 -9.92201 -9.91348 -9.91277 -9.91078 -9.90889 -9.90302 -9.90265 -9.89906 -9.89885 -0.96713 -0.92513 -0.80047 -0.78302 -0.73713 -0.68962 -0.66478 -0.63299 -0.60055 -0.56327 -0.55062 -0.52365 -0.51939 -0.48675 -0.45944 -0.44094 -0.42290 -0.40766 -0.40114 -0.39476 -0.37596 -0.36638 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85916 0.98198 0.84670 1.32210 1.04456 0.99735 0.43988 0.21409 0.36684 1.15990 0.83011 0.90073 0.78855 0.82822 1.16367 0.86966 -0.05139 0.21977 0.26505 1.15928 0.83110 0.84528 0.67492 0.91512 0.98556 1.17521 0.09155 0.16623 0.47062 1.17432 0.81427 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0.51569 0.26286 0.51330 0.28562 0.49318 0.22578 0.51047 0.33802 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.205230 0.025731 -0.314868 -0.446859 -0.552483 -0.547435 0.267790 0.250960 -0.529321 -0.388351 0.480949 -0.411032 -0.381754 -0.019590 0.227046 0.227039 0.234357 0.234360 0.231692 0.231700 0.289777 0.240440 0.221450 0.201084 0.281036 0.151514 0.00000 -8.84327097e-01 1.84204931e+00 2.27919936e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2477 4.6820 0.0579 5.1939 -73.0562 -78.4451 -84.6909 22.8416 0.4253 0.2092 5.6745 0.2856 -5.9602 22.8416 0.4253 0.2092 0.3880 26.4385 0.9548 -20.0535 95.0815 1.7785 1.6922 -6.2970 0.8686 0.1361 -4307.9938 -850.2151 -107.6943 382.7723 -5.5006 21.7008 -5.3834 -13.4149 -6.3791 -987.9799 -782.2015 -169.1022 -1.3120 -3.9781 -10.7392 0 -610.267985 8.836E-9 1.669E-4 4.218874,0.2123524,-4.4312263,16.98215,0.3161978,0.1555453 C01 [X(C11H12N2O1)] -0.8843271 1.8420493 0.022792 @ 0.000073367 0.000227558 -0.000040176 -0.000640909 -0.000503971 -0.000017049 0.000489139 0.000518004 -0.000008596 0.000048824 0.000052722 0.000002899 0.000027265 0.000077084 0.000000838 0.000141723 0.000037430 0.000000359 0.000054693 -0.000089586 -0.000000986 -0.000073452 0.000081564 0.000001063 0.000028974 0.000094229 0.000001906 0.000000323 0.000039126 0.000000331 -0.000115364 -0.000244115 -0.000000088 0.000017043 0.000001911 -0.000001187 0.000677431 0.000353783 0.000001168 -0.000177978 -0.000110901 0.000114868 -0.000000485 -0.000022446 -0.000035424 0.000000288 -0.000022864 0.000033703 -0.000016005 0.000000738 0.000016036 -0.000016175 0.000003423 -0.000014266 0.000015735 -0.000004723 -0.000022088 0.000014238 -0.000005606 0.000023019 -0.000074455 -0.000039796 -0.000001004 0.000022630 -0.000090957 -0.000002145 0.000003997 -0.000057325 -0.000000545 -0.000115426 -0.000059222 0.000000483 -0.000243741 -0.000052813 -0.000008041 -0.000141679 -0.000183247 -0.000045078 176.13049999999993 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291931 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15148.inp" -scrdir="/scratch/" chk=000291931-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 000291931 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000692 0.000167 0.006982 0.001812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.234416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.0542905753 164 384 164 50 50 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 26 26 26 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 0 176.13049999999993 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889286 0.000000 2.371578 1.386496 0.000000 8.722177 6.728133 8.114625 0.000000 7.209539 5.420433 6.795120 1.568903 0.000000 8.951117 6.573188 7.928770 1.569097 2.526988 0.000000 6.530479 4.304609 5.688675 2.453241 1.521066 2.431290 0.000000 7.648288 5.130285 6.462839 2.451093 2.428798 1.520067 1.421849 0.000000 5.207275 2.902472 4.287977 3.831691 2.630601 3.759959 1.404316 2.456566 0.000000 7.666179 4.893278 6.092101 3.838245 3.761886 2.639839 2.456148 1.411660 2.849312 0.000000 5.217830 2.430679 3.680723 4.845522 3.900282 4.340341 2.444389 2.832239 1.426034 2.465638 0.000000 6.565460 3.702461 4.794348 4.834954 4.327227 3.892859 2.818208 2.437080 2.462222 1.411973 1.424038 0.000000 4.197951 1.318317 2.307398 6.242938 5.151665 5.806146 3.798236 4.297968 2.523883 3.793203 1.466145 2.489717 0.000000 1.251516 2.436829 1.399741 8.933067 7.501122 8.942400 6.591059 7.536122 5.198042 7.324253 4.866025 6.088419 3.607887 0.000000 9.280011 7.386784 8.763998 1.103664 2.214405 2.213931 3.212795 3.210547 4.535746 4.542341 5.567202 5.556793 6.941289 9.540055 0.000000 9.280668 7.387383 8.764507 1.103657 2.214435 2.214006 3.213202 3.210990 4.536289 4.542921 5.567836 5.557445 6.941875 9.540556 1.773211 0.000000 7.054660 5.530612 6.863427 2.228898 1.106436 3.292093 2.179166 3.185890 2.978558 4.443733 4.302681 4.882788 5.422514 7.449631 2.957575 2.367730 0.000000 7.053992 5.530258 6.863206 2.228960 1.106431 3.292445 2.179111 3.186039 2.978254 4.443813 4.302479 4.882735 5.422332 7.449306 2.367774 2.957362 1.771008 0.000000 9.599932 7.170551 8.500295 2.229458 3.293050 1.107062 3.189277 2.179718 4.443682 2.989298 4.897077 4.297911 6.341384 9.549783 2.367074 2.957013 4.197416 3.805835 0.000000 9.599770 7.170335 8.499971 2.229463 3.292687 1.107076 3.189022 2.179685 4.443476 2.989466 4.896975 4.297965 6.341184 9.549450 2.957284 2.367183 3.804896 4.197424 1.771605 0.000000 4.369220 2.575184 3.910139 4.380096 2.934363 4.621868 2.190932 3.460730 1.095252 3.944294 2.174313 3.446091 2.732000 4.569023 5.011006 5.011498 3.028599 3.028122 5.327327 5.327063 0.000000 8.674952 5.850170 6.972805 4.370256 4.612591 2.924477 3.453681 2.184187 3.945573 1.096265 3.457403 2.178516 4.667228 8.257634 5.000752 5.001325 5.317326 5.317453 3.019851 3.020251 5.040515 0.000000 6.889890 4.008099 4.852742 5.870899 5.423971 4.805736 3.915884 3.432946 3.454378 2.177240 2.183429 1.097701 2.692393 6.227268 6.574183 6.574858 5.964268 5.964230 5.104601 5.104707 4.346448 2.506978 0.000000 4.794501 2.127648 2.555248 7.034381 6.079566 6.396526 4.643543 4.878670 3.495195 4.073029 2.199582 2.662861 1.111528 3.954618 7.738681 7.739165 6.400200 6.400232 6.850575 6.850279 3.828706 4.751423 2.389734 0.000000 3.252077 2.111008 1.034301 8.690120 7.468363 8.334147 6.237740 6.828319 4.872926 6.249950 3.996121 4.870943 2.530549 2.087453 9.358941 9.359404 7.600747 7.600670 8.853772 8.853403 4.680829 7.017887 4.693483 2.304256 0.000000 2.091152 3.352865 2.059367 9.988787 8.581700 9.923043 7.613282 8.482220 6.211040 8.151406 5.730948 6.847355 4.364891 1.117002 10.603166 10.603711 8.543026 8.542691 10.505926 10.505627 5.647384 9.025563 6.837523 4.467877 2.247690 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:4,6,5,12,10,9,13,14,11,8,7,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1N2NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;s1s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6880939 0.2852070 0.2451085 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= 5886 NPrTT= 30220 LenC2= 5270 LenP2D= 17911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.69D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.001158338502 -609.738773124647 0.262385213855 -610.126325486908 -0.387552362261 -610.259394386551 -0.133068899642 -610.259568462680 -0.000174076129 -610.267454302379 -0.007885839699 -610.267854294541 -0.000399992161 -610.267914393589 -0.000060099049 -610.267928902795 -0.000014509206 -610.267990049302 -0.000061146507 -610.267989556518 0.000000492784 -610.267990371399 -0.000000814881 -610.267990411482 -0.000000040083 -610.267990453338 -0.000000041856 -610.267990456608 -0.000000003270 -610.267990456772 -0.000000000164 -610.267990456793 -0.000000000022 -610.267990456800 -0.000000000006 -610.267990457 18 6.072857125927e+02 -2.997285270256e+03 9.916772766316e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 7.59D+02 2.45D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 2.02D+02 3.69D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 6.61D-01 1.41D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 5.84D-04 3.38D-03. 55 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 5.06D-08 2.68D-05. 9 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 3.42D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.51D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.711 11.474 146.190 -0.004 0.004 65.069 467.093 63.929 315.068 0.000 0.021 102.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.800S 2018-04-10T15:05:22.000+02:00 -18.74618 -14.07198 -14.04661 -10.00325 -9.95093 -9.92201 -9.91348 -9.91277 -9.91078 -9.90888 -9.90302 -9.90265 -9.89906 -9.89885 -0.96713 -0.92513 -0.80048 -0.78302 -0.73713 -0.68962 -0.66478 -0.63299 -0.60055 -0.56327 -0.55062 -0.52365 -0.51939 -0.48675 -0.45944 -0.44094 -0.42290 -0.40766 -0.40114 -0.39476 -0.37596 -0.36638 -0.35875 -0.35680 -0.34173 -0.31771 -0.31326 -0.30980 -0.30679 -0.29288 -0.28993 -0.24499 -0.24089 -0.22121 -0.20931 -0.19555 -0.08738 -0.03978 -0.02460 0.00559 0.03918 0.07805 0.08519 0.08735 0.09804 0.10063 0.11014 0.12018 0.12974 0.13199 0.13770 0.14985 0.15733 0.18304 0.18810 0.20144 0.20933 0.22497 0.22587 0.23920 0.24850 0.24994 0.25924 0.26455 0.26529 0.27853 0.28342 0.28749 0.29002 0.31127 0.31450 0.32419 0.33351 0.33894 0.34417 0.34663 0.36777 0.37570 0.38276 0.38965 0.40063 0.41369 0.41999 0.42860 0.42864 0.43766 0.44366 0.45505 0.47079 0.47257 0.48257 0.51865 0.52192 0.52973 0.54889 0.56712 0.56810 0.58239 0.58320 0.60330 0.63606 0.66731 0.67929 0.68971 0.72231 0.73473 0.75363 0.76717 0.79073 0.82211 0.84173 0.92240 0.92620 0.94476 0.95852 0.96445 0.97871 1.00358 1.02176 1.03266 1.04501 1.05720 1.07602 1.11100 1.12763 1.15368 1.16916 1.19457 1.22347 1.24072 1.28871 1.35489 1.43734 1.48795 1.50619 1.61625 22.29510 22.37354 22.51603 22.55423 22.58530 22.62136 22.63862 22.68742 22.69602 22.73697 22.80203 31.38063 31.50526 41.50579 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.205228 0.025743 -0.314871 -0.446889 -0.552511 -0.547431 0.267777 0.251035 -0.529383 -0.388351 0.480966 -0.411007 -0.381766 -0.019591 0.227052 0.227043 0.234361 0.234365 0.231686 0.231687 0.289775 0.240450 0.221450 0.201092 0.281040 0.151508 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 O N N C C C C C C C C C C C -0.205228 0.025743 -0.033831 0.007205 -0.083786 -0.084057 0.267777 0.251035 -0.239608 -0.147902 0.480966 -0.189557 -0.180675 0.131916 0.00000 8.46891362e-01 1.85966107e+00 1.07894492e-03 2.60710916e+02 1.14742026e+01 1.46190022e+02 -3.98280309e-03 3.96701729e-03 6.50686673e+01 -127.7527 -3.5689 -0.0006 -0.0004 0.0002 4.5689 8.9898 46.3948 62.0685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -127.7405 46.3875 62.0665 81.4781 159.0666 190.1257 197.0329 199.4592 290.5671 322.0728 348.7886 394.5391 435.6667 464.3339 540.7014 561.9121 592.9644 639.8194 681.6364 709.2083 743.7137 768.6619 793.1871 812.1677 824.7533 897.1589 908.9863 932.8589 939.2290 946.6297 950.7503 964.4568 987.0402 1031.5099 1041.8365 1105.6552 1142.2887 1145.8431 1167.3665 1199.1882 1201.8975 1218.2734 1238.9426 1255.3762 1282.0434 1293.6849 1308.8159 1341.0082 1385.2133 1390.0880 1436.7930 1454.6533 1462.1631 1485.2939 1488.2289 1506.8704 1567.6254 1593.0473 1621.0841 1663.7994 2908.3666 2952.1483 2982.2555 2990.5680 3022.0580 3024.3703 3034.7370 3080.2376 3112.8813 3139.2879 3148.8293 3345.1020 1.5972 4.7721 6.5190 3.8936 2.8349 7.3300 3.3606 3.3322 6.2085 2.9395 4.8132 3.3636 3.0011 4.8855 5.3391 3.0148 6.5686 1.1896 6.0643 2.3046 1.2054 5.8779 4.9788 5.8257 1.3525 1.4549 3.1611 1.4286 1.4357 3.2987 1.5679 1.4961 4.4332 3.4992 1.7757 2.9998 2.2439 1.1968 2.0229 1.4070 1.1961 1.4332 1.0670 1.7526 1.3392 2.3435 1.4935 1.6947 1.5595 2.3447 4.3079 1.1626 1.0885 1.7596 1.2548 2.0622 6.8880 5.7613 7.0260 5.8105 1.0852 1.0864 1.0597 1.0599 1.0622 1.1023 1.1023 1.1047 1.0872 1.0963 1.0928 1.0759 0.0154 0.0061 0.0148 0.0152 0.0423 0.1561 0.0769 0.0781 0.3088 0.1797 0.3450 0.3085 0.3356 0.6206 0.9197 0.5609 1.3607 0.2869 1.6601 0.6830 0.3928 2.0462 1.8456 2.2641 0.5420 0.6900 1.5389 0.7325 0.7462 1.7416 0.8351 0.8200 2.5447 2.1936 1.1356 2.1606 1.7251 0.9258 1.6242 1.1921 1.0180 1.2533 0.9650 1.6274 1.2969 2.3109 1.5073 1.7956 1.7630 2.6694 5.2396 1.4494 1.3710 2.2871 1.6375 2.7589 9.9730 8.6145 10.8786 9.4768 5.4083 5.5784 5.5530 5.5848 5.7155 5.9406 5.9813 6.1756 6.2070 6.3657 6.3840 7.0929 0.4193 4.1412 8.0268 18.0006 14.2869 3.9033 14.1060 6.7433 6.9587 2.2180 0.6335 0.6632 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