Gaussian 09 GINC-KIMIK2077 CBGUSER 000286011 EM64L-G09RevD.01 28-Mar-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 154.10839999999996 0 1 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26243.inp" -scrdir="/scratch/" chk=000286011.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 000286011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 11 11 12 2 6 11 8 7 12 10 12 10 20 21 7 9 8 10 13 14 15 16 17 18 19 1.3494 1.4023 1.4697 1.3747 1.3867 1.3348 1.356 1.3982 1.376 1.007 1.0051 1.4118 1.4711 1.4565 1.4479 1.0995 1.1082 1.0995 1.1057 1.1086 1.1057 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 7 10 10 10 20 1 1 7 3 3 6 2 2 7 6 6 6 13 13 14 4 4 5 1 1 1 16 16 17 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 6 11 11 8 12 12 20 21 21 7 9 9 6 8 8 7 10 10 13 14 15 14 15 15 5 8 8 16 17 18 17 18 18 4 19 19 114.0244 120.0836 125.892 105.1528 115.0921 118.4023 120.4427 120.6732 118.8841 105.1675 124.9343 129.8982 132.1329 122.5726 105.2945 110.3608 132.8248 116.8144 112.3925 109.7547 112.3916 106.8115 108.3783 106.8112 119.1735 119.6226 121.2039 110.5375 110.9069 110.5374 108.0174 108.7334 108.0184 127.4961 118.3841 114.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 2 2 11 11 2 2 2 6 6 6 1 1 12 12 7 7 12 12 10 10 20 20 21 21 1 1 9 9 1 1 1 7 7 7 3 3 6 6 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 6 6 6 6 11 11 11 11 11 11 8 8 7 7 12 12 10 10 12 12 10 10 10 10 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 7 9 7 9 16 17 18 16 17 18 7 10 6 8 4 19 5 8 3 19 4 8 4 8 3 8 3 8 13 14 15 13 14 15 2 10 2 10 4 5 4 5 -0.0023 179.9968 0.0022 -179.9995 -179.9969 0.0014 -119.7414 0.0397 119.8219 60.2577 -179.9613 -60.179 0.0015 179.9971 -179.9924 0.0068 -0.019 -179.9671 -179.999 -0.0055 0.019 179.9689 -0.0228 179.9839 -179.9746 0.0321 179.9982 -0.0011 0.0001 -179.9993 61.2854 179.9931 -61.3003 -118.7168 -0.0091 118.6975 -179.9996 0.004 -0.0002 -179.9966 -179.9999 -0.0066 -0.0045 179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3886 LenP2D= 13811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.59D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00770 0.01149 0.01279 0.01459 0.01586 0.01632 0.01718 0.01819 0.01847 0.01889 0.02010 0.02010 0.02122 0.02211 0.07201 0.07409 0.07680 0.07703 0.14373 0.16000 0.16000 0.16000 0.16000 0.16000 0.16056 0.16098 0.16546 0.19234 0.23353 0.25000 0.25000 0.25000 0.25016 0.25389 0.30372 0.32760 0.32977 0.33058 0.33111 0.33454 0.33543 0.33735 0.34033 0.35646 0.36664 0.37711 0.38241 0.43851 0.44302 0.45692 0.46538 0.46837 0.47561 0.49854 0.51598 0.53373 0.57311 RFO step: Lambda=-5.93635390D-06. 1 2 3 0.00163146 0.00000149 0.00000000 0.00000117 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64185 2.62546 2.76731 2.60083 2.62447 2.55249 2.57028 2.62265 2.59240 1.92467 1.92299 2.67878 2.82871 2.71881 2.71969 2.09226 2.08271 2.09226 2.08600 2.07710 2.08599 2.06839 2.00052 2.06900 2.21366 1.78563 1.97053 2.06303 2.07128 2.09741 2.11450 1.83392 2.17826 2.27100 2.28314 2.16095 1.83909 1.96562 2.26834 2.04923 1.96223 1.88524 1.96224 1.88723 1.87711 1.88722 2.08594 2.07818 2.11907 1.93311 1.87495 1.93309 1.91086 1.90074 1.91088 2.24445 2.03727 2.00146 0.00009 3.14150 -0.00020 3.14148 3.14159 0.00008 -2.08540 0.00075 2.08691 1.05599 -3.14104 -1.05488 0.00006 -3.14146 3.14137 -0.00034 0.00085 3.14049 -3.14122 0.00018 -0.00081 -3.14048 -0.00013 -3.14153 3.14147 0.00007 -3.14148 0.00021 0.00002 -3.14147 1.06062 3.14147 -1.06086 -2.08087 -0.00002 2.08084 3.14151 -0.00015 -0.00018 3.14135 -3.14144 -0.00004 0.00023 -3.14156 0.00049 -0.00055 0.00008 0.00014 -0.00030 -0.00020 -0.00018 -0.00018 -0.00001 -0.00034 -0.00027 0.00040 -0.00037 0.00034 0.00014 -0.00014 -0.00004 -0.00014 0.00015 -0.00008 0.00015 0.00007 -0.00038 0.00006 0.00032 0.00054 0.00020 0.00006 0.00015 0.00007 -0.00022 0.00030 0.00009 -0.00039 0.00007 -0.00017 0.00010 -0.00056 0.00061 -0.00005 0.00004 0.00015 0.00004 -0.00014 0.00004 -0.00014 -0.00008 -0.00004 0.00012 0.00017 0.00004 0.00017 -0.00014 -0.00009 -0.00014 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00016 0.00009 0.00000 -0.00001 -0.00002 -0.00006 -0.00003 0.00004 0.00000 0.00003 0.00004 0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00004 0.00015 -0.00011 0.00012 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00005 0.00002 -0.00003 0.00002 -0.00008 0.00008 0.00000 0.00006 -0.00005 0.00006 -0.00003 -0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00167 -0.00169 0.00006 0.00026 -0.00059 -0.00013 -0.00026 -0.00063 -0.00007 -0.00082 -0.00070 0.00070 -0.00088 0.00096 0.00045 -0.00049 -0.00012 -0.00049 0.00046 -0.00017 0.00046 0.00026 -0.00105 -0.00057 0.00163 0.00136 0.00040 0.00030 0.00086 0.00033 -0.00119 0.00085 0.00072 -0.00156 -0.00001 -0.00039 0.00039 -0.00155 0.00165 -0.00010 0.00018 0.00087 0.00016 -0.00103 0.00073 -0.00103 -0.00042 -0.00019 0.00061 0.00103 0.00003 0.00102 -0.00104 -0.00005 -0.00104 -0.00002 -0.00034 0.00036 -0.00017 0.00005 0.00047 0.00026 0.00023 0.00002 0.00052 -0.00014 -0.00079 0.00077 0.00012 -0.00054 -0.00021 -0.00037 0.00045 0.00081 -0.00201 0.00256 -0.00087 -0.00040 0.00187 -0.00262 0.00030 -0.00018 0.00037 -0.00011 -0.00024 -0.00055 -0.00001 -0.00033 0.00075 0.00015 -0.00046 0.00048 -0.00012 -0.00073 0.00021 0.00035 0.00050 0.00063 -0.00039 0.00009 -0.00056 -0.00007 0.00150 -0.00160 0.00006 0.00025 -0.00060 -0.00019 -0.00029 -0.00059 -0.00007 -0.00079 -0.00066 0.00071 -0.00087 0.00100 0.00043 -0.00046 -0.00013 -0.00046 0.00046 -0.00020 0.00046 0.00023 -0.00109 -0.00043 0.00152 0.00148 0.00043 0.00027 0.00086 0.00036 -0.00122 0.00083 0.00068 -0.00152 0.00001 -0.00042 0.00041 -0.00163 0.00174 -0.00010 0.00024 0.00083 0.00022 -0.00107 0.00072 -0.00106 -0.00041 -0.00016 0.00056 0.00106 -0.00003 0.00105 -0.00104 -0.00005 -0.00104 -0.00002 -0.00029 0.00031 -0.00017 0.00005 0.00048 0.00027 0.00023 0.00002 0.00054 -0.00014 -0.00081 0.00079 0.00012 -0.00056 -0.00021 -0.00037 0.00046 0.00082 -0.00203 0.00259 -0.00088 -0.00040 0.00189 -0.00265 0.00031 -0.00018 0.00038 -0.00011 -0.00024 -0.00056 -0.00001 -0.00033 0.00078 0.00015 -0.00050 0.00051 -0.00012 -0.00076 0.00021 0.00035 0.00050 0.00064 -0.00040 0.00009 -0.00056 -0.00008 2.64336 2.62386 2.76737 2.60108 2.62386 2.55230 2.57000 2.62206 2.59233 1.92388 1.92233 2.67949 2.82783 2.71980 2.72012 2.09179 2.08258 2.09179 2.08646 2.07690 2.08645 2.06862 1.99943 2.06858 2.21518 1.78711 1.97096 2.06330 2.07214 2.09777 2.11327 1.83476 2.17894 2.26949 2.28315 2.16053 1.83950 1.96398 2.27008 2.04912 1.96247 1.88606 1.96245 1.88616 1.87783 1.88616 2.08553 2.07802 2.11963 1.93417 1.87492 1.93414 1.90982 1.90069 1.90984 2.24443 2.03699 2.00176 -0.00008 3.14155 0.00028 -3.14144 -3.14136 0.00010 -2.08486 0.00062 2.08610 1.05678 -3.14093 -1.05544 -0.00015 3.14135 -3.14136 0.00048 -0.00118 -3.14010 3.14108 -0.00022 0.00109 3.14006 0.00017 3.14147 -3.14134 -0.00004 3.14146 -0.00034 0.00001 3.14139 1.06140 -3.14157 -1.06136 -2.08036 -0.00014 2.08007 -3.14146 0.00020 0.00032 -3.14120 3.14135 0.00005 -0.00034 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000609 0.000182 0.006185 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.563449e-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 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 11 11 12 2 6 11 8 7 12 10 12 10 20 21 7 9 8 10 13 14 15 16 17 18 19 1.398 1.3893 1.4644 1.3763 1.3888 1.3507 1.3601 1.3878 1.3718 1.0185 1.0176 1.4175 1.4969 1.4387 1.4392 1.1072 1.1021 1.1072 1.1039 1.0992 1.1039 1.0945 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A32 A33 A34 A35 A36 2 2 6 1 7 10 10 10 20 1 1 7 3 3 6 2 2 7 6 6 6 13 13 14 4 4 5 1 1 1 16 16 17 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 6 11 11 8 12 12 20 21 21 7 9 9 6 8 8 7 10 10 13 14 15 14 15 15 5 8 8 16 17 18 17 18 18 4 19 19 114.6215 118.5452 126.8332 102.309 112.9028 118.2031 118.6755 120.1728 121.1517 105.0759 124.8052 130.1189 130.8144 123.8135 105.3721 112.6215 129.9665 117.412 112.4274 108.0162 112.428 108.1301 107.5507 108.1298 119.5154 119.071 121.4135 110.759 107.4265 110.7576 109.4842 108.9045 109.4853 128.5975 116.7272 114.6751 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 11 2 2 11 11 2 2 2 6 6 6 1 1 12 12 7 7 12 12 10 10 20 20 21 21 1 1 9 9 1 1 1 7 7 7 3 3 6 6 2 2 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 6 6 6 6 11 11 11 11 11 11 8 8 7 7 12 12 10 10 12 12 10 10 10 10 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 8 8 7 9 7 9 16 17 18 16 17 18 7 10 6 8 4 19 5 8 3 19 4 8 4 8 3 8 3 8 13 14 15 13 14 15 2 10 2 10 4 5 4 0.0051 179.9949 -0.0113 -180.0067 -180.0001 0.0045 -119.4845 0.0431 119.5712 60.5039 -179.9685 -60.4404 0.0034 180.0077 -180.0126 -0.0195 0.0488 -180.0629 180.0213 0.0106 -0.0461 180.0637 -0.0076 180.0034 -180.0072 0.0039 180.0063 0.0122 0.0013 180.0073 60.7691 -180.0068 -60.7827 -119.2251 -0.001 119.2232 -180.0048 -0.0085 -0.0102 -180.0139 180.0086 -0.0024 0.013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.349414 0.000000 3.607146 3.637066 0.000000 4.525209 3.755215 2.451217 0.000000 4.363381 3.099810 4.234249 2.356077 0.000000 1.402348 2.308320 2.557846 4.161565 4.739853 0.000000 2.235107 2.324752 1.386665 2.777752 3.751524 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S|21 H 1S|2S 1.15929 0.83094 0.84169 0.69881 0.95805 0.97758 1.11033 0.05751 0.10738 0.39251 1.15991 0.83012 0.89585 0.80138 0.81898 1.10798 0.93596 -0.03385 0.26706 0.29869 1.15971 0.83037 0.88476 0.72596 0.95644 1.10810 0.87435 -0.07996 0.25602 0.29440 1.15972 0.83041 0.88201 0.73341 1.13343 0.90581 0.89812 0.29649 -0.09237 0.32098 1.15905 0.83135 0.82198 0.72957 0.99700 0.97141 1.19403 0.19562 0.17960 0.53221 1.17430 0.81410 0.75695 0.29516 0.93687 0.80087 0.84811 -0.04352 -0.12727 0.20866 1.17428 0.81397 0.75603 0.41357 0.91112 0.87867 0.82823 -0.05184 0.13805 0.24759 1.17423 0.81400 0.75759 0.36026 0.89646 0.87988 0.85480 -0.03927 0.13559 0.25193 1.17412 0.81436 0.72316 0.70197 0.91181 0.92087 0.93100 0.18821 0.21739 0.19529 1.17442 0.81411 0.77795 0.23961 0.90853 0.86362 0.77214 0.17996 -0.05914 0.17747 1.17423 0.81441 0.73736 0.69803 0.80440 0.93207 0.96034 0.09697 0.19490 0.19340 1.17447 0.81422 0.78041 0.47792 0.89360 0.90245 0.75820 0.19371 0.18047 0.21805 0.50964 0.25826 0.50121 0.21439 0.50964 0.25826 0.50865 0.25242 0.50222 0.23279 0.50865 0.25245 0.51308 0.25111 0.49262 0.17831 0.49544 0.16888 3.8471 3.1652 -0.0007 4.9818 -55.7728 -67.4249 -72.1440 -5.1952 0.0009 -0.0030 9.3411 -2.3110 -7.0301 -5.1952 0.0009 -0.0030 29.3292 25.4410 -0.0093 -20.1641 27.7816 -0.0040 1.8588 -1.9806 -0.0017 0.0059 -1621.5360 -811.1259 -85.5588 -48.9068 0.0422 -40.5353 -0.0353 0.0289 -0.0302 -317.2232 -305.0520 -167.2440 -0.0257 0.0145 -0.1684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398008 0.000000 3.597593 3.659262 0.000000 4.513493 3.733469 2.467683 0.000000 4.344398 3.040478 4.248341 2.360167 0.000000 1.389333 2.345866 2.551815 4.153990 4.721973 0.000000 2.228046 2.342522 1.388809 2.763864 3.731705 1.417547 0.000000 2.160783 1.376297 2.494516 2.413200 2.451802 2.271708 1.438730 0.000000 2.558325 3.773228 3.291176 5.378135 6.198974 1.496887 2.642863 3.748016 0.000000 3.584572 2.551497 2.876838 1.360135 1.371837 3.623399 2.459228 1.439198 5.041684 0.000000 1.464399 2.460783 4.999275 5.949017 5.493692 2.552268 3.661143 3.555298 3.122149 4.931848 0.000000 4.436814 4.077494 1.350717 1.387845 3.617666 3.666072 2.283266 2.715548 4.603323 2.358026 5.897500 0.000000 2.926623 4.203226 4.045107 6.064906 6.761410 2.175105 3.366025 4.346871 1.107175 5.666514 3.160562 5.329530 0.000000 3.422294 4.452445 2.897144 5.256248 6.479459 2.115618 2.751425 4.097128 1.102124 5.203990 4.184943 4.246676 1.788836 0.000000 2.926713 4.203216 4.045104 6.064782 6.761216 2.175112 3.366022 4.346803 1.107175 5.666349 3.160686 5.329614 1.786329 1.788833 0.000000 2.123411 3.192242 5.362598 6.498814 6.168894 2.898265 4.105379 4.173475 3.133823 5.554259 1.103863 6.343154 3.308228 4.197247 2.781247 0.000000 2.077667 2.468144 5.653642 6.189532 5.299991 3.401024 4.268670 3.788600 4.179714 5.014454 1.099154 6.373968 4.221496 5.214514 4.221879 1.798902 0.000000 2.123390 3.192746 5.362305 6.499069 6.169651 2.897860 4.105211 4.173778 3.132945 5.554745 1.103858 6.342972 2.780236 4.196388 3.307285 1.796271 1.798910 0.000000 5.483834 5.171988 2.086214 2.095823 4.454386 4.602365 3.282470 3.809165 5.350969 3.316393 6.935785 1.094545 6.070653 4.808701 6.070415 7.341514 7.451954 7.341531 0.000000 5.342096 4.056154 4.806211 2.547208 1.018493 5.628188 4.522781 3.364199 7.079732 2.064015 6.511540 3.926624 7.663415 7.267551 7.663198 7.175737 6.307273 7.176509 4.569779 0.000000 4.139684 2.746860 4.854343 3.282855 1.017601 4.807800 4.076201 2.656382 6.304300 2.078634 5.080081 4.433689 6.794936 6.746719 6.794752 5.784419 4.704118 5.785329 5.351012 1.773452 0.000000 1.6753631 0.8021999 0.5462512 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3889 LenP2D= 13817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.57D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.007316016456 -545.068968612172 -0.061652595716 -545.120933937131 -0.051965324959 -544.735329922454 0.385604014677 -545.149616047099 -0.414286124645 -545.185497029908 -0.035880982809 -545.187512152290 -0.002015122383 -545.187758847769 -0.000246695479 -545.187767282787 -0.000008435018 -545.187770296914 -0.000003014127 -545.187799015598 -0.000028718683 -545.187799065268 -0.000000049670 -545.187799098240 -0.000000032972 -545.187799189750 -0.000000091510 -545.187799196159 -0.000000006409 -545.187799196719 -0.000000000560 -545.187799196742 -0.000000000023 -545.187799196756 -0.000000000014 -545.187799197 18 5.428001198145e+02 -2.627773974427e+03 8.608836453506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51357345e+00 1.24527616e+00 -2.77605679e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018058742 -0.020437436 0.000009762 -0.028798733 0.027997914 -0.000001374 0.012815839 -0.010392706 -0.000017632 0.000229351 -0.005548834 -0.000022266 0.004883655 -0.006786726 -0.000010098 -0.007138724 0.007297776 -0.000001512 -0.011590948 0.011557761 -0.000007898 0.006422193 -0.012941151 0.000000953 0.005638720 -0.014294232 -0.000002239 0.003111057 0.006170173 0.000002712 0.003523994 0.003394895 -0.000002179 -0.010969979 0.009563510 0.000081757 0.004547413 0.000576486 0.003075614 -0.001146902 0.004376368 -0.000000472 0.004546584 0.000575569 -0.003074843 -0.000595863 -0.000924891 0.000873831 -0.005683816 -0.007049759 -0.000002054 -0.000598842 -0.000924847 -0.000874615 0.004393147 0.003003613 -0.000033299 -0.010146966 -0.003555807 0.000002374 0.008500076 0.008342324 0.000003476 0.028798733 0.008245905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.191883406977 -545.191932898027 -0.000049491051 -545.191917251069 0.000015646958 -545.191937939669 -0.000020688599 -545.191938538672 -0.000000599003 -545.191938597469 -0.000000058797 -545.191938621736 -0.000000024267 -545.191938622732 -0.000000000996 -545.191938622901 -0.000000000170 -545.191938622931 -0.000000000030 -545.191938622930 0.000000000002 -545.191938623 11 5.427259307946e+02 -2.627263644611e+03 8.606878899486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -14.092466 -14.029414 -14.021521 -13.986568 -13.985309 -9.989534 -9.952493 -9.950708 -9.945926 -9.932693 -9.931760 -9.910881 -0.972851 -0.896294 -0.849126 -0.786989 -0.781782 -0.732571 -0.668165 -0.649828 -0.589929 -0.582970 -0.526721 -0.501281 -0.488171 -0.458328 -0.443166 -0.440238 -0.411996 -0.389851 -0.382403 -0.377918 -0.374723 -0.369194 -0.342329 -0.337070 -0.307683 -0.265108 -0.240800 -0.227788 -0.227278 -0.189711 -0.184553 -0.070761 -0.022678 0.002830 0.055886 0.069342 0.072655 0.097028 0.105368 0.111361 0.115998 0.138354 0.142028 0.154034 0.157223 0.172667 0.180386 0.183203 0.183460 0.210109 0.220091 0.227008 0.237612 0.248169 0.252696 0.256161 0.274875 0.283684 0.289631 0.308516 0.324316 0.334127 0.337003 0.350192 0.357480 0.372069 0.381507 0.394714 0.412762 0.426519 0.435820 0.438458 0.455061 0.462695 0.490181 0.515034 0.525921 0.555615 0.590571 0.595611 0.597706 0.606629 0.612835 0.645338 0.649537 0.686839 0.701193 0.726612 0.730556 0.810812 0.822020 0.841055 0.849556 0.877892 0.927646 0.946654 0.987901 0.996320 1.001889 1.020708 1.065335 1.095689 1.097421 1.104211 1.118661 1.151365 1.168335 1.210659 1.275920 1.339600 1.372413 1.453370 1.492320 1.515624 22.329125 22.487175 22.511440 22.534631 22.612917 22.660958 22.742307 31.434509 31.454756 31.529136 31.554570 31.558929 22.046105 22.048174 22.045952 22.046529 22.046424 15.956538 15.955362 15.956843 15.956333 15.952258 15.950422 15.956026 1.895865 1.838278 1.936950 1.956836 2.018331 1.731845 1.733327 1.548011 1.779146 1.660747 1.569588 1.464341 1.653082 1.578180 1.082268 1.541808 1.703041 1.039666 1.345242 1.035613 1.372379 1.213578 1.443606 1.319723 1.362925 1.972134 1.537118 1.596837 1.949402 1.900547 1.665584 1.930063 1.813183 1.892129 1.651722 1.088107 1.629867 1.380749 1.203809 2.161519 1.306276 1.415999 1.138776 1.298565 1.455958 1.466023 1.648324 1.414080 0.885761 2.120174 1.218692 1.539206 1.799351 1.018861 1.997570 1.501499 1.242059 2.098776 1.490836 1.509606 2.142659 2.316313 1.360288 1.715216 1.383277 2.285793 2.194075 2.582431 2.537058 2.622367 2.030137 1.575718 1.477063 1.986491 2.164196 1.980188 2.786698 3.235963 2.928015 2.056944 3.204406 2.151379 1.996836 2.165280 2.167912 2.082141 2.282851 2.652798 2.053585 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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 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|20 H 1S|2S|21 H 1S|2S 1.15933 0.83093 0.84145 0.70962 0.95204 0.97395 1.10538 0.08194 0.09914 0.39672 1.16004 0.82998 0.90394 0.82487 0.79971 1.07676 0.94513 -0.01397 0.26434 0.31157 1.15979 0.83029 0.88937 0.74445 0.94915 1.09487 0.87332 -0.06559 0.25176 0.29640 1.15971 0.83041 0.88225 0.73028 1.13432 0.90709 0.89808 0.29661 -0.09460 0.31994 1.15906 0.83134 0.82100 0.73874 0.99265 0.96912 1.19161 0.20197 0.18091 0.52834 1.17433 0.81409 0.75739 0.31670 0.93451 0.80291 0.83625 -0.04233 -0.12644 0.20256 1.17427 0.81395 0.75715 0.40328 0.90894 0.88281 0.83091 -0.05694 0.13260 0.24889 1.17422 0.81396 0.76010 0.34715 0.90071 0.88701 0.85194 -0.04374 0.11675 0.24941 1.17415 0.81437 0.72296 0.71035 0.90425 0.91590 0.92692 0.18695 0.21412 0.19722 1.17441 0.81409 0.77806 0.23368 0.91358 0.86391 0.77232 0.17793 -0.06087 0.17813 1.17422 0.81440 0.73894 0.69600 0.81329 0.92936 0.96061 0.09947 0.18597 0.19429 1.17447 0.81421 0.78095 0.47366 0.89172 0.90644 0.75746 0.19278 0.18399 0.22078 0.50655 0.26274 0.50357 0.21230 0.50655 0.26273 0.50941 0.25303 0.50621 0.22967 0.50941 0.25305 0.51654 0.24511 0.48672 0.18217 0.48825 0.17166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N C C C C C C C H H H H H H H H H -0.150491 -0.102371 -0.023833 -0.064087 -0.614731 0.330020 -0.095865 -0.057497 -0.767190 0.154764 -0.606566 -0.396472 0.230705 0.284125 0.230714 0.237566 0.264122 0.237537 0.238350 0.331117 0.340084 0.00000 1.47763928e+00 1.22996548e+00 -5.68209491e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7558 3.1263 -0.0014 4.8867 -56.0205 -67.7251 -72.2316 -5.6033 0.0017 0.0018 9.3052 -2.3994 -6.9059 -5.6033 0.0017 0.0018 28.2055 25.3953 -0.0298 -20.3235 25.7632 -0.0163 1.7169 -2.0649 -0.0149 -0.0035 -1612.2688 -818.9152 -85.7125 -50.7511 0.0834 -37.9576 0.0354 0.0455 0.0125 -323.0675 -302.8946 -168.3864 0.0118 0.0305 1.0195 0 -545.1919386 3.82E-9 2.888E-4 6.9182131,-1.7838821,-5.134331,-4.1659088,0.0012381,0.0013174 C01 [X(C7H9N5)] 1.4776393 1.2299655 -0.0005682 @ 0.000826591 -0.000611013 -0.000015497 -0.000053184 -0.000409493 -0.000001558 -0.000154341 0.000449694 0.000050494 0.000218495 -0.000003171 0.000042166 -0.000157371 -0.000096783 -0.000011230 0.000500740 0.000761148 0.000016980 -0.000001534 -0.000839045 -0.000011413 -0.000801463 0.000745094 0.000003218 -0.000271350 0.000397985 0.000003936 -0.000177059 -0.000260932 0.000040925 -0.000344921 -0.000085388 -0.000000417 0.000104956 0.000101856 -0.000180703 -0.000137183 -0.000126493 -0.000059849 0.000149705 -0.000023467 0.000000274 -0.000138739 -0.000124146 0.000060000 0.000149531 0.000103984 -0.000117115 0.000104155 -0.000062481 -0.000000174 0.000149014 0.000103626 0.000117155 -0.000034273 -0.000060043 0.000065013 0.000349120 0.000179463 0.000001458 -0.000280888 -0.000140395 -0.000003662 154.10839999999996 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000286011 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26629.inp" -scrdir="/scratch/" chk=000286011-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 000286011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000838 0.000289 0.008545 0.003070 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.859573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.6579011006 138 324 138 43 43 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 21 21 21 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 0 154.10839999999996 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398008 0.000000 3.597593 3.659263 0.000000 4.513493 3.733469 2.467682 0.000000 4.344398 3.040478 4.248341 2.360168 0.000000 1.389333 2.345865 2.551816 4.153990 4.721973 0.000000 2.228046 2.342522 1.388809 2.763864 3.731706 1.417548 0.000000 2.160783 1.376297 2.494516 2.413200 2.451802 2.271708 1.438730 0.000000 2.558325 3.773228 3.291177 5.378135 6.198974 1.496887 2.642863 3.748016 0.000000 3.584571 2.551496 2.876838 1.360135 1.371838 3.623399 2.459228 1.439198 5.041684 0.000000 1.464399 2.460782 4.999275 5.949016 5.493692 2.552268 3.661143 3.555297 3.122149 4.931847 0.000000 4.436814 4.077494 1.350716 1.387845 3.617666 3.666072 2.283265 2.715547 4.603323 2.358025 5.897499 0.000000 2.926623 4.203226 4.045108 6.064906 6.761410 2.175106 3.366026 4.346871 1.107175 5.666514 3.160562 5.329530 0.000000 3.422294 4.452445 2.897144 5.256248 6.479459 2.115618 2.751425 4.097128 1.102125 5.203990 4.184943 4.246676 1.788836 0.000000 2.926713 4.203216 4.045104 6.064782 6.761216 2.175112 3.366022 4.346803 1.107175 5.666349 3.160686 5.329614 1.786329 1.788833 0.000000 2.123411 3.192243 5.362599 6.498814 6.168894 2.898265 4.105380 4.173475 3.133823 5.554259 1.103864 6.343154 3.308228 4.197248 2.781247 0.000000 2.077668 2.468145 5.653643 6.189533 5.299991 3.401024 4.268670 3.788600 4.179714 5.014455 1.099155 6.373968 4.221496 5.214515 4.221880 1.798903 0.000000 2.123390 3.192747 5.362306 6.499069 6.169652 2.897859 4.105212 4.173779 3.132944 5.554745 1.103858 6.342972 2.780236 4.196388 3.307285 1.796272 1.798911 0.000000 5.483834 5.171989 2.086213 2.095824 4.454386 4.602366 3.282470 3.809166 5.350970 3.316393 6.935785 1.094546 6.070653 4.808701 6.070415 7.341515 7.451955 7.341532 0.000000 5.342095 4.056154 4.806211 2.547209 1.018492 5.628188 4.522781 3.364198 7.079731 2.064016 6.511539 3.926624 7.663415 7.267551 7.663197 7.175737 6.307273 7.176509 4.569780 0.000000 4.139683 2.746860 4.854343 3.282855 1.017601 4.807799 4.076201 2.656382 6.304300 2.078634 5.080080 4.433688 6.794936 6.746718 6.794751 5.784419 4.704118 5.785329 5.351012 1.773451 0.000000 C7H9N5 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 0 154.10839999999996 AuxInfo=1/0/N:9,11,12,6,7,8,10,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3CC3CC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s6;s4s5s8;s1;s3s4;s9;s9;s9;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6753632 0.8021999 0.5462512 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= 4095 NPrTT= 21189 LenC2= 3889 LenP2D= 13817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.57D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.018238286991 -545.077133798200 -0.058895511209 -545.125521639641 -0.048387841440 -544.754055226655 0.371466412986 -545.155590622180 -0.401535395526 -545.189536178166 -0.033945555986 -545.191689473167 -0.002153295001 -545.191913214180 -0.000223741013 -545.191920923288 -0.000007709108 -545.191925295445 -0.000004372157 -545.191938200822 -0.000012905377 -545.191938136204 0.000000064617 -545.191938332112 -0.000000195908 -545.191938381862 -0.000000049750 -545.191938400400 -0.000000018538 -545.191938402268 -0.000000001868 -545.191938402359 -0.000000000090 -545.191938402365 -0.000000000006 -545.191938402367 -0.000000000003 -545.191938402 19 5.427259330734e+02 -2.627263681128e+03 8.606879085516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 3.63D+02 1.21D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.01D+02 2.30D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 9.02D-01 1.15D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.82D-04 3.00D-03. 45 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 8.74D-08 5.25D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 5.93D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 9.12D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.060 3.695 125.425 0.011 -0.006 54.637 304.253 22.065 295.412 0.031 -0.013 84.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.300S 2018-03-28T07:36:26.000+02:00 -14.09247 -14.02941 -14.02152 -13.98657 -13.98531 -9.98953 -9.95249 -9.95071 -9.94593 -9.93269 -9.93176 -9.91088 -0.97285 -0.89629 -0.84913 -0.78699 -0.78178 -0.73257 -0.66817 -0.64983 -0.58993 -0.58297 -0.52672 -0.50128 -0.48817 -0.45833 -0.44317 -0.44024 -0.41200 -0.38985 -0.38240 -0.37792 -0.37472 -0.36919 -0.34233 -0.33707 -0.30768 -0.26511 -0.24080 -0.22779 -0.22728 -0.18971 -0.18455 -0.07076 -0.02268 0.00283 0.05589 0.06934 0.07266 0.09703 0.10537 0.11136 0.11600 0.13835 0.14203 0.15403 0.15722 0.17267 0.18039 0.18320 0.18346 0.21011 0.22009 0.22701 0.23761 0.24817 0.25270 0.25616 0.27488 0.28368 0.28963 0.30852 0.32432 0.33413 0.33701 0.35019 0.35748 0.37207 0.38151 0.39471 0.41276 0.42652 0.43582 0.43846 0.45506 0.46270 0.49018 0.51503 0.52592 0.55561 0.59057 0.59561 0.59771 0.60663 0.61284 0.64534 0.64954 0.68684 0.70119 0.72661 0.73056 0.81081 0.82202 0.84106 0.84956 0.87789 0.92765 0.94665 0.98790 0.99632 1.00189 1.02071 1.06534 1.09569 1.09742 1.10421 1.11866 1.15137 1.16834 1.21066 1.27592 1.33960 1.37241 1.45337 1.49232 1.51562 22.32913 22.48718 22.51144 22.53463 22.61292 22.66096 22.74231 31.43451 31.45476 31.52914 31.55457 31.55893 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 N N N N N C C C C C C C H H H H H H H H H -0.150504 -0.102372 -0.023829 -0.064085 -0.614732 0.330036 -0.095877 -0.057490 -0.767192 0.154761 -0.606559 -0.396469 0.230703 0.284126 0.230713 0.237564 0.264121 0.237535 0.238349 0.331117 0.340083 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 N N C C C C C C C -0.150504 -0.102372 -0.023829 -0.064085 0.056468 0.330036 -0.095877 -0.057490 -0.021650 0.154761 0.132661 -0.158120 0.00000 1.46930417e+00 -1.23992693e+00 5.67466614e-04 1.56060167e+02 3.69491968e+00 1.25424722e+02 1.08910826e-02 -5.67955970e-03 5.46370751e+01 -8.1079 0.0006 0.0006 0.0009 3.0174 5.6032 28.1646 106.0981 130.2188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9926 106.0869 130.1871 135.6406 196.4249 211.0619 243.1063 297.7130 324.4526 338.0788 477.4287 488.3435 542.8316 545.4546 572.9372 579.9069 599.5967 623.0267 669.5295 710.3074 804.0167 823.1537 865.8122 929.8656 966.3696 994.4562 1025.4754 1041.5306 1120.3235 1121.8488 1203.5802 1220.0108 1274.4784 1326.5816 1341.2443 1365.6391 1395.0448 1400.8012 1430.8839 1442.4667 1466.3274 1466.5678 1476.3994 1481.2611 1493.8924 1552.4906 1591.5244 1619.9664 2969.8581 2999.2728 3041.3091 3084.2501 3099.9246 3139.4400 3158.3790 3535.0395 3692.7038 1.0672 2.9646 1.5294 1.8206 3.3334 5.2251 2.5874 4.5960 5.0178 3.1512 7.2636 1.1839 5.0727 1.1811 4.0988 4.0520 5.6830 5.1194 7.9340 6.4978 10.9959 4.5469 5.6321 1.4183 2.1789 2.6763 2.1030 1.4479 1.3285 3.4763 3.3240 2.8612 5.3155 5.0850 8.0486 1.8159 2.3574 1.5219 1.7285 1.6540 1.0440 1.2388 1.0433 1.2660 4.1146 2.8128 5.9045 1.9115 1.0382 1.0351 1.0980 1.1019 1.0968 1.0996 1.0916 1.0442 1.1055 0.0005 0.0197 0.0153 0.0197 0.0758 0.1371 0.0901 0.2400 0.3112 0.2122 0.9755 0.1663 0.8807 0.2070 0.7927 0.8028 1.2038 1.1708 2.0955 1.9316 4.1881 1.8152 2.4875 0.7225 1.1989 1.5594 1.3030 0.9254 0.9824 2.5777 2.8370 2.5092 5.0869 5.2724 8.5307 1.9953 2.7031 1.7595 2.0851 2.0276 1.3226 1.5698 1.3399 1.6366 5.4103 3.9944 8.8117 2.9556 5.3953 5.4860 5.9839 6.1756 6.2099 6.3852 6.4155 7.6881 8.8818 0.0629 4.5288 1.3490 4.1229 8.8831 1.6446 0.9040 0.1446 1.4675 3.1703 3.7040 244.2842 3.5308 25.9615 10.4112 3.3055 6.6813 30.4867 6.7790 9.1701 3.3679 5.6262 4.2504 11.8059 19.4891 19.3907 4.1203 1.6204 0.6258 0.8215 22.0001 9.1490 17.3666 5.2204 25.9577 20.0416 42.8712 67.6626 12.2545 38.5921 0.1863 20.2347 38.9378 15.7008 18.8216 88.3005 44.8226 445.5158 38.0489 44.7190 19.8082 19.3576 3.2197 3.2416 24.8116 105.1042 43.7632 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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