Gaussian 09 GINC-KIMIK2123 CBGUSER 000089051 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.1164 0 1 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-435.inp" -scrdir="/scratch/" chk=000089051.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 10 10 11 4 6 7 4 11 12 5 8 10 11 12 9 13 9 14 15 16 17 18 19 1.392 1.3713 1.3891 1.3188 1.3711 1.1709 1.4406 1.3548 1.5067 1.3744 1.4199 1.3409 1.083 1.4538 1.086 1.0832 1.0951 1.0951 1.095 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 1 1 2 4 4 8 1 1 11 1 1 9 5 5 9 7 7 8 5 5 5 16 16 17 2 2 6 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 7 7 11 2 5 5 8 10 10 11 12 12 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 6 19 19 106.9579 123.7192 129.3229 105.4206 111.0239 117.9455 131.0306 117.5653 122.6851 119.7496 105.3128 126.8894 127.7978 118.8405 118.6933 122.4662 122.7625 121.1436 116.0939 119.1669 121.856 118.977 110.1389 110.1389 112.4559 108.3989 107.7873 107.7939 111.2848 120.9001 127.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 3 3 12 12 6 6 13 13 -1 -2 179.9896 estimate D2E/DX2|estimate D2E/DX2 179.9976 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 6 6 7 7 4 4 7 7 4 4 6 6 11 11 4 4 1 1 2 2 4 4 10 10 4 4 4 8 8 8 1 1 12 12 1 1 13 13 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 6 6 6 6 7 7 7 7 4 4 11 11 5 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 2 5 2 5 11 12 11 12 9 13 9 13 1 5 6 19 8 10 8 10 9 14 9 14 16 17 18 16 17 18 2 19 2 19 8 15 8 15 7 15 7 15 0.0065 179.9964 -179.9895 0.0004 0.0 -179.9806 179.9957 0.0151 0.0048 -179.9989 -179.9902 0.006 -0.01 -179.9982 0.0101 -179.9999 -0.01 179.9994 179.9776 -0.013 0.0147 -179.999 -179.9944 -0.0082 59.7512 -59.7577 179.9925 -120.2392 120.2519 0.0022 -0.0062 -179.9954 179.9741 -0.0151 -0.0004 -179.9994 -179.9966 0.0045 -0.0097 179.9892 -179.9966 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3558 LenP2D= 12943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.09D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.01484 0.01763 0.01822 0.01825 0.01979 0.01985 0.02018 0.02162 0.02229 0.02316 0.02355 0.02392 0.02512 0.07098 0.07133 0.07582 0.12790 0.15570 0.16000 0.16000 0.16000 0.16017 0.16162 0.20476 0.21788 0.23642 0.23823 0.24981 0.25135 0.28548 0.31789 0.34022 0.34228 0.34255 0.35000 0.35386 0.35623 0.35951 0.36001 0.37782 0.40971 0.42557 0.43882 0.46631 0.48052 0.50776 0.53019 0.54870 0.59033 1.16910 RFO step: Lambda=-5.05423062D-06. 1 2 3 0.00164556 0.00000230 0.00000000 0.00000155 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.70096 2.66880 2.62169 2.59183 2.60355 2.26808 2.69870 2.64904 2.85272 2.67899 2.66872 2.62270 2.06367 2.70888 2.06876 2.06517 2.08805 2.08805 2.08383 2.05604 1.85919 2.13854 2.28546 1.84545 1.93101 2.08575 2.26642 2.04913 2.07134 2.16272 1.83710 2.15326 2.29282 2.06152 2.04586 2.17581 2.12178 2.08077 2.08063 2.10965 2.07249 2.10105 1.93253 1.93253 1.94143 1.85315 1.90086 1.90085 1.95203 2.12665 2.20451 3.14809 3.14122 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 1.02535 -1.02534 -3.14159 -2.11624 2.11625 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00040 -0.00005 -0.00011 -0.00007 -0.00064 -0.00083 -0.00002 0.00002 -0.00001 -0.00009 0.00033 -0.00014 0.00002 0.00042 -0.00002 -0.00006 0.00002 0.00002 -0.00009 -0.00006 -0.00002 0.00011 -0.00009 -0.00018 0.00013 0.00003 -0.00017 -0.00001 0.00037 -0.00036 -0.00024 -0.00031 0.00055 0.00009 0.00023 -0.00032 -0.00005 0.00001 0.00005 -0.00017 -0.00001 0.00018 0.00004 0.00004 -0.00005 0.00004 -0.00003 -0.00003 0.00030 -0.00009 -0.00021 -0.00004 0.00003 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 0.00005 -0.00005 0.00000 0.00005 -0.00005 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 -0.00069 0.00003 -0.00013 0.00005 -0.00067 -0.00043 0.00009 -0.00017 0.00003 -0.00055 -0.00006 -0.00029 -0.00018 -0.00017 -0.00017 -0.00011 -0.00015 -0.00016 -0.00024 0.00003 -0.00002 -0.00019 0.00020 0.00065 -0.00044 0.00008 0.00037 -0.00002 0.00065 -0.00062 0.00034 -0.00057 0.00023 0.00037 0.00044 -0.00082 0.00003 -0.00005 0.00003 -0.00027 -0.00010 0.00037 -0.00012 -0.00012 0.00041 0.00026 -0.00022 -0.00022 -0.00053 0.00048 0.00005 0.00066 -0.00005 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00056 0.00012 -0.00032 0.00012 -0.00128 -0.00049 -0.00026 0.00037 -0.00005 0.00016 0.00082 0.00007 0.00017 0.00112 0.00004 -0.00009 0.00015 0.00015 -0.00018 -0.00015 0.00009 0.00024 -0.00033 -0.00132 0.00076 0.00014 -0.00090 -0.00001 0.00118 -0.00117 -0.00126 -0.00150 0.00275 0.00024 0.00149 -0.00173 -0.00013 -0.00029 0.00042 -0.00047 -0.00053 0.00101 0.00046 0.00047 -0.00080 0.00057 -0.00033 -0.00032 0.00172 -0.00041 -0.00131 -0.00076 0.00216 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00064 -0.00064 0.00000 0.00064 -0.00064 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00125 0.00015 -0.00046 0.00017 -0.00196 -0.00092 -0.00017 0.00020 -0.00002 -0.00039 0.00076 -0.00022 -0.00001 0.00096 -0.00012 -0.00021 0.00000 0.00000 -0.00042 -0.00012 0.00008 0.00005 -0.00013 -0.00067 0.00032 0.00022 -0.00054 -0.00003 0.00182 -0.00180 -0.00092 -0.00206 0.00298 0.00061 0.00193 -0.00255 -0.00011 -0.00034 0.00045 -0.00074 -0.00063 0.00137 0.00035 0.00035 -0.00040 0.00083 -0.00055 -0.00055 0.00119 0.00006 -0.00126 -0.00010 0.00211 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00073 -0.00073 0.00000 0.00073 -0.00073 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 2.69971 2.66895 2.62123 2.59199 2.60160 2.26716 2.69853 2.64924 2.85270 2.67860 2.66948 2.62248 2.06366 2.70984 2.06863 2.06496 2.08805 2.08805 2.08341 2.05592 1.85927 2.13859 2.28533 1.84478 1.93133 2.08597 2.26589 2.04910 2.07316 2.16092 1.83619 2.15119 2.29581 2.06213 2.04779 2.17327 2.12168 2.08043 2.08108 2.10890 2.07186 2.10242 1.93288 1.93288 1.94103 1.85398 1.90030 1.90030 1.95322 2.12671 2.20326 3.14799 3.14332 0.00002 -3.14157 3.14159 0.00000 -0.00003 3.14158 3.14158 0.00001 0.00001 -3.14159 3.14157 -0.00002 0.00001 -3.14159 -0.00003 3.14158 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 1.02608 -1.02607 -3.14159 -2.11551 2.11552 0.00001 0.00004 -3.14158 -3.14157 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000828 0.000172 0.008126 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.058133e-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 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 10 10 11 4 6 7 4 11 12 5 8 10 11 12 9 13 9 14 15 16 17 18 19 1.4293 1.4123 1.3873 1.3715 1.3777 1.2002 1.4281 1.4018 1.5096 1.4177 1.4122 1.3879 1.092 1.4335 1.0947 1.0928 1.1049 1.105 1.1027 1.088 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 6 4 1 1 2 4 4 8 1 1 11 1 1 9 5 5 9 7 7 8 5 5 5 16 16 17 2 2 6 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 7 7 11 2 5 5 8 10 10 11 12 12 9 13 13 9 14 14 8 15 15 16 17 18 17 18 18 6 19 19 106.5236 122.5292 130.9471 105.7365 110.6388 119.5048 129.8564 117.4067 118.6788 123.9145 105.2583 123.3726 131.3691 118.1162 117.2191 124.6648 121.5693 119.2192 119.2115 120.8738 118.7451 120.381 110.7259 110.7258 111.2357 106.1778 108.911 108.9108 111.8428 121.8479 126.3093 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 A32 3 12 6 13 -1 180.3721 -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 6 6 7 7 4 4 7 7 4 4 6 6 11 11 4 4 1 1 2 2 4 4 10 10 4 4 4 8 8 8 1 1 12 12 1 1 13 13 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 6 6 6 6 7 7 7 7 4 4 11 11 5 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 2 5 2 5 11 12 11 12 9 13 9 13 1 5 6 19 8 10 8 10 9 14 9 14 16 17 18 16 17 18 2 19 2 19 8 15 8 15 7 15 7 0.0003 -179.9996 180.0 0.0 -0.0003 179.9998 180.0001 0.0002 -0.0002 -180.0 179.9993 -0.0004 -0.0002 -180.0003 0.0 180.0002 0.0001 180.0001 -179.9998 0.0002 0.0 -180.0001 -180.0 -0.0001 58.7482 -58.7477 -179.9996 -121.2517 121.2524 0.0005 0.0002 -180.0 -179.9999 -0.0002 0.0003 180.0 180.0 -0.0002 -0.0002 180.0001 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1164 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.234681 0.000000 3.585793 4.798546 0.000000 1.391952 1.318769 4.763378 0.000000 2.427391 2.511717 6.004931 1.440583 0.000000 1.371308 2.266476 2.590854 2.220696 3.572776 0.000000 1.389134 3.555924 3.935202 2.452347 2.840612 2.494885 0.000000 2.719998 3.664114 6.173816 2.391056 1.354812 4.072673 2.410715 0.000000 2.350478 4.106647 5.273413 2.808705 2.465904 3.665475 1.340903 1.453772 0.000000 3.832360 3.131916 7.342782 2.586464 1.506726 4.804919 4.346491 2.476206 3.840778 0.000000 2.182840 1.371115 3.600899 2.140259 3.565471 1.374360 3.549184 4.467253 4.485347 4.441615 0.000000 2.496878 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15918 0.83092 0.84246 0.68502 1.00508 1.02204 1.09203 0.08978 0.09161 0.39764 1.15971 0.83031 0.88629 0.73444 0.97320 1.08703 0.88756 -0.02525 0.19983 0.29256 1.16039 0.82963 0.94937 0.76109 1.04130 0.83077 0.85267 0.15622 0.19525 0.22828 1.17429 0.81388 0.77461 0.29678 0.90234 0.84520 0.86011 -0.05924 0.18770 0.20563 1.17435 0.81395 0.76027 0.36340 0.89876 0.94243 0.76328 -0.08783 -0.16980 0.18811 1.17408 0.81429 0.74982 0.22012 0.83244 0.91376 0.94262 -0.12718 -0.14214 0.22471 1.17427 0.81419 0.75957 0.44377 0.99310 0.81929 0.82402 0.08713 0.06603 0.21426 1.17435 0.81404 0.75221 0.54549 0.93408 0.92654 0.77241 0.17834 0.01817 0.24794 1.17432 0.81414 0.75167 0.51733 0.91747 0.95218 0.77511 -0.05071 0.14343 0.23600 1.17415 0.81431 0.72595 0.72511 0.88285 0.92489 0.94278 0.16837 0.18418 0.23524 1.17434 0.81406 0.76650 0.53865 0.87751 0.95073 0.79308 0.14532 0.17962 0.21391 1.17450 0.81363 0.78088 0.27448 0.93642 0.82940 0.80780 0.17973 0.25205 0.20100 0.51414 0.21362 0.51938 0.22833 0.51594 0.24135 0.50918 0.24348 0.50920 0.24345 0.51349 0.26487 0.51577 0.19906 -4.1976 1.9462 -0.0006 4.6269 -77.4032 -65.9791 -71.0117 -7.0544 -0.0026 -0.0003 -5.9385 5.4856 0.4529 -7.0544 -0.0026 -0.0003 -96.5675 28.3660 -0.0013 8.9479 -18.8357 -0.0061 7.4179 -3.1910 -0.0022 -0.0036 -2140.5753 -701.5597 -79.9944 -96.7969 -0.0497 -57.2063 0.0000 0.0031 0.0002 -403.5452 -330.5072 -146.0694 -0.0043 -0.0022 6.4524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.303453 0.000000 3.591191 4.884317 0.000000 1.429286 1.371536 4.819591 0.000000 2.468366 2.535955 6.051751 1.428093 0.000000 1.412271 2.315455 2.612428 2.277182 3.628519 0.000000 1.387337 3.617602 3.930801 2.469837 2.879560 2.547020 0.000000 2.777271 3.740853 6.227551 2.418163 1.401814 4.165588 2.454155 0.000000 2.380269 4.163008 5.316340 2.810023 2.474668 3.748401 1.387876 1.433480 0.000000 3.841315 3.043653 7.344938 2.527348 1.509592 4.794024 4.388366 2.570098 3.884407 0.000000 2.249015 1.377742 3.703151 2.191864 3.598019 1.417660 3.618788 4.553034 4.563495 4.369409 0.000000 2.486585 3.697247 1.200215 3.638380 4.912958 1.412227 3.101107 5.216885 4.473201 6.165726 2.578855 0.000000 2.122078 4.423319 3.360873 3.433207 3.969819 2.814006 1.092049 3.473264 2.200652 5.477551 4.122715 2.833034 0.000000 3.871621 4.670368 7.288097 3.416055 2.159118 5.259460 3.433730 1.094738 2.187475 2.794361 5.591178 6.300357 4.374187 0.000000 3.369109 5.254208 5.876290 3.902855 3.459206 4.667349 2.139935 2.198575 1.092839 4.765976 5.597902 5.190530 2.535276 2.520484 0.000000 4.176763 3.016068 7.521026 2.825161 2.163424 4.951088 4.877147 3.296373 4.517360 1.104950 4.346218 6.335562 5.937707 3.567828 5.429581 0.000000 4.176760 3.016057 7.520915 2.825155 2.163424 4.951079 4.877148 3.296376 4.517362 1.104951 4.346206 6.335554 5.937708 3.567832 5.429585 1.766966 0.000000 4.635144 4.126945 8.210317 3.454326 2.168118 5.728145 4.920753 2.694559 4.124146 1.102714 5.426656 7.057013 6.005575 2.461906 4.818353 1.796297 1.796296 0.000000 3.307046 2.159602 3.936256 3.230673 4.599352 2.240583 4.651836 5.622951 5.645941 5.195532 1.088011 3.000861 5.050570 6.645606 6.670790 5.054747 5.054733 6.284598 0.000000 1.9243970 0.7502926 0.5416442 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3546 LenP2D= 12875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.90D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -510.520332923488 -510.482937705457 0.037395218031 -510.650621936406 -0.167684230948 -510.650792101631 -0.000170165225 -510.685947509095 -0.035155407464 -510.699938257118 -0.013990748023 -510.700516643228 -0.000578386110 -510.700568811610 -0.000052168382 -510.700574999389 -0.000006187779 -510.700614222881 -0.000039223492 -510.700614113746 0.000000109135 -510.700614329445 -0.000000215700 -510.700614335336 -0.000000005890 -510.700614356320 -0.000000020984 -510.700614356980 -0.000000000659 -510.700614357027 -0.000000000048 -510.700614357047 -0.000000000019 -510.700614357036 0.000000000010 -510.700614357 18 5.090016751880e+02 -2.434056990242e+03 7.908757526967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65147463e+00 7.65691719e-01 -2.31655280e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.001300801 0.039167379 -0.000005185 0.003667443 -0.043264468 -0.000024477 0.054050276 0.021475319 0.000012586 -0.042706157 0.024435605 0.000012787 -0.002889370 -0.026382566 0.000014634 0.040600548 0.008003407 0.000007931 0.030847541 -0.004242776 -0.000002628 0.005095273 0.047992209 -0.000020401 -0.043960072 -0.002840472 0.000011305 0.007294580 -0.004581228 0.000034441 0.000226507 -0.037673178 0.000020664 -0.058930661 -0.016314893 -0.000026272 0.008423158 -0.000200724 -0.000003373 -0.006883814 -0.000965871 0.000003955 0.001542639 0.006252765 0.000001844 0.000113857 -0.006842806 0.003155193 0.000107359 -0.006863354 -0.003187942 -0.002087615 0.005389490 -0.000004655 0.004187707 -0.002543836 -0.000000408 0.058930661 0.019843934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -510.714919206850 -510.714947424924 -0.000028218073 -510.714942366850 0.000005058074 -510.714950980756 -0.000008613906 -510.714951547554 -0.000000566798 -510.714951673922 -0.000000126368 -510.714951684984 -0.000000011062 -510.714951688115 -0.000000003131 -510.714951688358 -0.000000000244 -510.714951688380 -0.000000000021 -510.714951688385 -0.000000000005 -510.714951688 11 5.082235120962e+02 -2.417965324393e+03 7.833378774585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O 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 -14.107652 -14.027023 -14.010944 -9.989322 -9.982322 -9.976036 -9.962811 -9.954590 -9.951622 -9.941356 -9.937128 -9.907319 -0.977094 -0.859930 -0.845212 -0.791243 -0.725931 -0.714210 -0.659191 -0.607199 -0.595879 -0.583036 -0.524053 -0.479687 -0.465550 -0.451254 -0.441730 -0.417906 -0.398647 -0.383484 -0.376092 -0.348700 -0.346073 -0.338874 -0.322768 -0.315190 -0.313252 -0.291137 -0.244148 -0.239142 -0.211197 -0.087307 -0.077867 -0.042531 -0.029996 0.056089 0.076316 0.078788 0.082921 0.092567 0.094980 0.112001 0.129818 0.135619 0.145165 0.152928 0.166265 0.168604 0.194610 0.214184 0.219196 0.222257 0.224097 0.244351 0.247520 0.249824 0.262012 0.276104 0.291743 0.309957 0.310873 0.315585 0.332535 0.336164 0.342426 0.350920 0.366228 0.383595 0.386196 0.405924 0.408423 0.422406 0.422477 0.436500 0.448794 0.481701 0.496380 0.496447 0.529084 0.550132 0.577877 0.593360 0.596850 0.627467 0.629214 0.636862 0.656505 0.664048 0.696063 0.711308 0.830340 0.854498 0.864075 0.877590 0.893581 0.909132 0.939110 0.965331 0.978114 1.000358 1.056729 1.066583 1.075641 1.117943 1.132256 1.211079 1.244989 1.278337 1.320902 1.370700 1.416183 1.537670 22.275155 22.381586 22.463988 22.567549 22.585197 22.620620 22.643470 22.660653 22.718243 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15926 0.83091 0.84104 0.71461 0.99235 1.01241 1.07349 0.12417 0.09886 0.40105 1.15983 0.83023 0.89066 0.76788 0.96839 1.05228 0.88416 -0.00118 0.20898 0.30422 1.16046 0.82960 0.95362 0.77770 1.01522 0.82476 0.85556 0.16472 0.20355 0.24153 1.17439 0.81392 0.77364 0.33686 0.88903 0.82483 0.84992 -0.07375 0.15210 0.21526 1.17440 0.81398 0.76007 0.38879 0.89768 0.92970 0.75484 -0.09147 -0.16525 0.19634 1.17417 0.81435 0.74853 0.25028 0.81787 0.88792 0.94158 -0.13316 -0.13525 0.23759 1.17433 0.81423 0.76085 0.47493 0.97870 0.81228 0.81373 0.09105 0.06721 0.21766 1.17438 0.81410 0.75262 0.54837 0.93495 0.91181 0.76669 0.15950 0.02768 0.24984 1.17436 0.81418 0.75270 0.52389 0.90269 0.94972 0.77260 -0.06318 0.13699 0.24329 1.17417 0.81433 0.72434 0.73461 0.88662 0.91315 0.93866 0.17387 0.17462 0.23611 1.17441 0.81410 0.76854 0.54276 0.87073 0.93721 0.77900 0.13146 0.17976 0.21860 1.17453 0.81369 0.78190 0.29889 0.92785 0.82348 0.80010 0.16816 0.25512 0.20781 0.50959 0.22028 0.51401 0.23700 0.51189 0.25137 0.50454 0.24553 0.50454 0.24553 0.51017 0.27401 0.51203 0.20932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C C C H H H H H H H -0.248146 -0.065434 -0.026709 0.043803 0.340915 0.396138 -0.204968 -0.339949 -0.207248 -0.770479 -0.416565 -0.251537 0.270133 0.248987 0.236735 0.249927 0.249927 0.215825 0.278643 0.00000 -1.71781810e+00 6.96551899e-01 2.15181114e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3663 1.7705 0.0005 4.7116 -77.8756 -65.3213 -71.7541 -7.3393 0.0023 0.0006 -6.2253 6.3290 -0.1038 -7.3393 0.0023 0.0006 -97.2662 24.7882 -0.0024 9.4670 -20.1353 0.0107 7.9479 -3.9922 -0.0005 0.0020 -2155.9003 -728.2091 -81.5825 -101.3428 0.0823 -58.4339 0.0082 0.0376 0.0064 -410.6794 -335.4990 -153.2767 0.0111 0.0142 6.6042 0 -510.7149517 4.43E-9 3.284E-4 -4.628336,4.7054872,-0.0771513,-5.456553,0.0017403,0.0004267 C01 [X(C9H7N3)] -1.7178181 0.6965519 0.0002152 @ -0.000464588 -0.000137959 0.000001386 0.000456823 -0.000165673 -0.000001028 -0.000766707 -0.000314242 0.000016093 0.000616780 0.000405570 0.000000100 0.000225184 -0.000363894 0.000000055 0.000223491 -0.000623301 0.000012108 0.000073633 -0.000478474 -0.000000470 -0.000425913 -0.000306669 -0.000000177 0.000372816 0.000535225 0.000000450 -0.000091110 0.000122166 -0.000000780 -0.001107498 0.000322670 0.000001167 0.000941842 0.000728319 -0.000029682 -0.000134241 0.000231744 -0.000000004 0.000007405 -0.000023421 0.000000024 0.000096497 -0.000043004 -0.000000064 -0.000061297 0.000033722 0.000051874 -0.000061232 0.000033827 -0.000051465 0.000084922 -0.000035402 0.000000198 0.000013191 0.000078797 0.000000217 150.1164 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000089051 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25358.inp" -scrdir="/scratch/" chk=000089051-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 000089051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001118 0.000330 0.015137 0.003043 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.736844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.6890120077 134 316 134 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.303453 0.000000 3.591191 4.884316 0.000000 1.429287 1.371535 4.819591 0.000000 2.468366 2.535954 6.051751 1.428092 0.000000 1.412270 2.315455 2.612428 2.277182 3.628518 0.000000 1.387337 3.617601 3.930801 2.469837 2.879560 2.547019 0.000000 2.777270 3.740853 6.227550 2.418163 1.401814 4.165588 2.454155 0.000000 2.380270 4.163008 5.316340 2.810023 2.474668 3.748401 1.387876 1.433480 0.000000 3.841315 3.043653 7.344938 2.527348 1.509593 4.794024 4.388366 2.570098 3.884407 0.000000 2.249015 1.377742 3.703150 2.191864 3.598019 1.417660 3.618788 4.553034 4.563496 4.369410 0.000000 2.486585 3.697247 1.200215 3.638381 4.912958 1.412227 3.101107 5.216885 4.473201 6.165726 2.578855 0.000000 2.122078 4.423319 3.360873 3.433208 3.969819 2.814006 1.092050 3.473263 2.200653 5.477551 4.122714 2.833034 0.000000 3.871621 4.670367 7.288096 3.416054 2.159117 5.259459 3.433730 1.094738 2.187475 2.794360 5.591178 6.300357 4.374187 0.000000 3.369109 5.254207 5.876290 3.902855 3.459206 4.667349 2.139936 2.198575 1.092838 4.765976 5.597902 5.190530 2.535276 2.520483 0.000000 4.176762 3.016067 7.521025 2.825159 2.163424 4.951087 4.877146 3.296373 4.517360 1.104950 4.346217 6.335562 5.937707 3.567827 5.429581 0.000000 4.176760 3.016057 7.520915 2.825156 2.163425 4.951079 4.877148 3.296377 4.517363 1.104951 4.346207 6.335554 5.937709 3.567832 5.429585 1.766966 0.000000 4.635144 4.126945 8.210317 3.454326 2.168119 5.728145 4.920754 2.694560 4.124146 1.102713 5.426656 7.057014 6.005575 2.461906 4.818353 1.796297 1.796296 0.000000 3.307046 2.159603 3.936255 3.230673 4.599351 2.240582 4.651835 5.622951 5.645941 5.195533 1.088011 3.000860 5.050570 6.645606 6.670790 5.054747 5.054733 6.284598 0.000000 C9H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,9,8,7,12,11,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2/rA:19NN2N1C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s7s8;s5;s2s6;s3s6;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.9243972 0.7502926 0.5416442 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= 3741 NPrTT= 19579 LenC2= 3546 LenP2D= 12875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.90D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -510.544384440775 -510.479558478987 0.064825961788 -510.665543015244 -0.185984536257 -510.665287289746 0.000255725498 -510.694752228536 -0.029464938790 -510.714157918118 -0.019405689583 -510.714806477184 -0.000648559066 -510.714882839902 -0.000076362718 -510.714889305913 -0.000006466011 -510.714955265933 -0.000065960020 -510.714955026953 0.000000238980 -510.714955404745 -0.000000377793 -510.714955412008 -0.000000007263 -510.714955453469 -0.000000041461 -510.714955454883 -0.000000001414 -510.714955455003 -0.000000000119 -510.714955455021 -0.000000000018 -510.714955455019 0.000000000002 -510.714955455 18 5.082235200809e+02 -2.417965450248e+03 7.833379627048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.36D-15 1.67D-09 XBig12= 5.17D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.36D-15 1.67D-09 XBig12= 2.08D+02 3.82D+00. 57 vectors produced by pass 2 Test12= 6.36D-15 1.67D-09 XBig12= 1.70D+00 2.43D-01. 57 vectors produced by pass 3 Test12= 6.36D-15 1.67D-09 XBig12= 5.50D-04 4.30D-03. 45 vectors produced by pass 4 Test12= 6.36D-15 1.67D-09 XBig12= 1.92D-07 7.90D-05. 11 vectors produced by pass 5 Test12= 6.36D-15 1.67D-09 XBig12= 1.67D-11 4.70D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.67D-09 XBig12= 1.12D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.889 -2.363 126.703 -0.008 -0.002 49.184 385.533 7.022 288.031 -0.028 -0.010 74.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT629.400S 2017-06-15T18:54:27.000+02:00 -14.10765 -14.02702 -14.01094 -9.98932 -9.98232 -9.97603 -9.96281 -9.95459 -9.95162 -9.94135 -9.93713 -9.90732 -0.97709 -0.85993 -0.84521 -0.79124 -0.72593 -0.71421 -0.65919 -0.60720 -0.59588 -0.58304 -0.52405 -0.47969 -0.46555 -0.45125 -0.44173 -0.41791 -0.39865 -0.38348 -0.37609 -0.34870 -0.34607 -0.33887 -0.32277 -0.31519 -0.31325 -0.29114 -0.24415 -0.23914 -0.21120 -0.08731 -0.07787 -0.04253 -0.02999 0.05609 0.07632 0.07879 0.08292 0.09257 0.09498 0.11200 0.12982 0.13562 0.14517 0.15293 0.16627 0.16860 0.19461 0.21419 0.21921 0.22226 0.22410 0.24435 0.24752 0.24983 0.26201 0.27612 0.29174 0.30995 0.31088 0.31559 0.33256 0.33616 0.34243 0.35092 0.36623 0.38360 0.38620 0.40593 0.40842 0.42242 0.42248 0.43650 0.44879 0.48170 0.49638 0.49645 0.52908 0.55013 0.57788 0.59336 0.59685 0.62747 0.62921 0.63686 0.65650 0.66405 0.69607 0.71130 0.83034 0.85450 0.86407 0.87759 0.89359 0.90913 0.93911 0.96532 0.97811 1.00035 1.05673 1.06659 1.07565 1.11795 1.13225 1.21108 1.24500 1.27834 1.32090 1.37070 1.41618 1.53768 22.27516 22.38159 22.46399 22.56755 22.58520 22.62062 22.64347 22.66065 22.71825 31.43151 31.48463 31.55450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C C C H H H H H H H -0.248205 -0.065439 -0.026717 0.043897 0.340870 0.396107 -0.204916 -0.339943 -0.207277 -0.770470 -0.416560 -0.251515 0.270134 0.248987 0.236737 0.249925 0.249925 0.215820 0.278640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.248205 -0.065439 -0.026717 0.043897 0.340870 0.396107 0.065218 -0.090956 0.029460 -0.054799 -0.137921 -0.251515 0.00000 -1.70308079e+00 7.31894404e-01 2.14823757e-04 1.77889449e+02 -2.36290441e+00 1.26703172e+02 -7.70706573e-03 -2.19928948e-03 4.91837914e+01 -7.8474 -5.0052 -0.0009 -0.0008 -0.0008 5.3409 86.9256 96.3377 120.0240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.9137 96.3200 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0.9920 1.2171 4.2180 1.2309 1.3189 2.0218 3.8175 2.5336 3.5916 3.0850 1.4527 2.7838 1.2996 2.0236 6.1999 3.5370 8.5782 9.9908 34.7983 5.4657 6.0996 6.2431 6.3780 6.4740 6.6261 6.7656 0.0302 1.4533 3.7762 2.1378 13.7211 2.9418 0.1041 1.6071 0.1270 0.9956 1.2292 0.5030 2.3404 0.4473 1.4322 0.6063 3.6941 29.9799 51.7478 0.7908 22.4380 1.8141 7.8669 0.4805 0.7184 8.9746 8.6402 9.1637 20.0236 32.8007 16.3817 22.8954 2.3320 85.8708 8.8625 27.8156 1.9127 14.7188 0.2562 25.3094 34.7034 12.0143 1.8407 122.2602 16.5212 10.2195 18.5946 8.0657 2.8665 3.2903 0.5446 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.07 -0.12 0.34 0.50 0.12 -0.34 0.50 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 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