Gaussian 09 GINC-KIMIK2119 CBGUSER 000003134 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10839999999996 0 1 AuxInfo=1/0/N:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1717.inp" -scrdir="/scratch/" chk=000003134.chk nprocshared=8 mem=21GB #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 000003134 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 2 2 3 3 4 4 5 5 6 6 9 9 9 10 10 10 11 12 7 9 10 6 11 13 7 12 8 11 8 12 7 8 14 15 16 17 18 19 20 21 1.4047 1.4523 1.4524 1.3658 1.37 1.0111 1.352 1.3544 1.3715 1.3159 1.3548 1.3504 1.381 1.3884 1.0955 1.0958 1.0945 1.0949 1.0953 1.0954 1.0807 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 11 7 8 8 2 2 7 1 1 3 4 4 5 1 1 1 14 14 15 1 1 1 17 17 18 2 2 4 3 3 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 10 10 11 13 13 12 11 12 7 8 8 3 6 6 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 4 20 20 5 21 21 120.6145 120.616 118.7665 107.3912 126.6136 125.9941 117.4374 104.6491 112.4001 134.5193 104.6752 120.8054 120.8358 121.3403 117.8239 126.1754 111.121 122.7036 110.8044 111.5677 110.4298 107.1728 108.0621 108.6728 110.357 111.4901 110.6622 108.0858 108.616 107.5185 112.1634 121.8594 125.9772 128.8295 115.5105 115.66 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 13 13 6 6 13 13 12 12 7 7 11 11 8 8 12 12 8 8 2 2 8 8 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 12 12 8 8 11 11 8 8 12 12 7 7 7 7 8 8 8 8 3 6 3 6 14 15 16 14 15 16 17 18 19 17 18 19 7 8 7 8 4 20 4 20 1 6 5 21 5 6 2 20 4 6 3 21 1 3 1 3 4 5 4 5 -120.0017 60.0022 59.3527 -120.6434 145.7302 26.402 -94.5695 -33.6359 -152.9642 86.0643 -72.0492 167.822 48.204 107.3169 -12.8118 -132.4298 -179.9933 -0.0037 0.3557 -179.6547 0.0083 -179.9177 179.662 -0.2639 179.9978 -0.006 0.0005 179.9999 179.9873 0.0065 -0.009 179.9133 -179.9912 -0.0125 0.0086 -179.9908 -0.0135 179.9902 179.9982 0.002 -0.0017 -179.9833 179.9897 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3925 LenP2D= 14061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.54D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00446 0.01157 0.01730 0.02055 0.02149 0.02223 0.02287 0.02301 0.02348 0.02382 0.02676 0.03691 0.04404 0.07102 0.07396 0.07491 0.07932 0.15553 0.15886 0.16003 0.16019 0.16076 0.16184 0.16347 0.16858 0.17565 0.22794 0.23612 0.24864 0.25003 0.25313 0.25759 0.26740 0.33798 0.34181 0.34288 0.34454 0.34749 0.35253 0.35459 0.35942 0.37336 0.38598 0.40195 0.43187 0.45672 0.46085 0.46536 0.50116 0.50701 0.51847 0.53128 0.54842 0.57000 0.61673 0.62582 RFO step: Lambda=-5.40773295D-07. 1 2 3 0.00170622 0.00000323 0.00000000 0.00000312 0.00000111 0.00000111 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 2.62277 2.77313 2.78606 2.66076 2.63886 1.92217 2.59432 2.58837 2.66458 2.53374 2.59158 2.56429 2.70816 2.71884 2.08064 2.09651 2.09560 2.09193 2.09202 2.07775 2.05675 2.06801 2.12505 2.10326 2.05485 1.86711 2.22181 2.19427 2.08776 1.82716 1.97020 2.38783 1.82494 2.07040 2.05909 2.18389 2.04021 2.19458 1.92829 2.16030 1.89698 1.95681 1.95457 1.86917 1.86875 1.91337 1.93301 1.93090 1.88448 1.90036 1.90811 1.90672 1.97728 2.12959 2.17632 2.23749 2.01239 2.03330 3.13593 -0.00514 -0.01305 3.12907 -3.11990 1.10042 -1.05890 0.02887 -2.03399 2.08987 -2.07753 2.09678 0.01109 1.05697 -1.05190 -3.13759 -3.13615 -0.00031 0.00259 3.13844 -0.00010 -3.14065 -3.13891 0.00373 -3.13901 0.00210 -0.00070 3.14027 3.13771 -0.00066 0.00047 3.14099 -3.13592 0.00205 -0.00141 3.14082 -0.00829 3.13382 3.13964 -0.00143 0.00060 -3.13785 3.13772 -0.00073 0.00017 0.00011 -0.00003 0.00009 0.00007 0.00001 0.00012 -0.00001 -0.00008 0.00004 0.00018 0.00005 0.00008 0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00005 0.00008 0.00000 0.00001 -0.00001 0.00012 -0.00010 -0.00001 0.00003 -0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00003 0.00006 0.00009 -0.00002 -0.00008 -0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 -0.00009 0.00007 -0.00012 0.00001 0.00004 0.00009 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00008 0.00001 0.00001 -0.00007 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00002 -0.00003 0.00003 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00013 0.00001 0.00004 0.00000 -0.00008 -0.00002 0.00000 -0.00004 -0.00013 -0.00003 0.00005 0.00000 -0.00005 -0.00011 -0.00009 0.00006 -0.00004 0.00005 -0.00004 -0.00008 0.00000 0.00000 -0.00002 0.00007 -0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00011 -0.00003 0.00004 -0.00005 0.00012 0.00002 0.00013 -0.00006 -0.00004 0.00002 -0.00026 0.00021 -0.00004 -0.00004 0.00008 0.00000 0.00001 -0.00001 -0.00036 -0.00068 0.00006 -0.00026 0.00073 0.00087 0.00083 0.00032 0.00046 0.00042 -0.00047 -0.00054 -0.00073 -0.00006 -0.00013 -0.00032 -0.00021 0.00001 0.00005 0.00027 -0.00007 -0.00010 -0.00033 -0.00035 -0.00014 0.00016 -0.00036 0.00028 0.00004 -0.00009 0.00010 0.00013 -0.00038 -0.00024 0.00038 -0.00027 0.00051 0.00020 0.00027 -0.00005 0.00005 -0.00008 0.00022 0.00010 0.00024 0.00027 -0.00002 0.00002 0.00007 0.00001 0.00018 -0.00007 -0.00013 -0.00005 0.00020 0.00009 0.00005 -0.00010 0.00006 0.00011 -0.00020 0.00005 -0.00011 0.00016 0.00001 0.00002 0.00018 0.00036 -0.00054 -0.00001 0.00025 -0.00024 0.00013 0.00002 -0.00010 -0.00011 -0.00004 0.00016 0.00037 -0.00015 -0.00021 -0.00008 0.00007 0.00001 0.00026 0.00024 -0.00033 0.00004 0.00019 -0.00037 -0.00087 0.00066 -0.00044 0.00016 0.00004 0.00046 -0.00005 -0.00017 0.00022 0.00002 0.00001 -0.00003 0.00057 0.00172 0.00010 0.00124 -0.00251 -0.00287 -0.00231 -0.00206 -0.00242 -0.00186 -0.00357 -0.00363 -0.00431 -0.00402 -0.00408 -0.00476 -0.00115 -0.00012 -0.00141 -0.00038 0.00021 -0.00016 0.00047 0.00010 0.00040 -0.00065 0.00049 0.00084 0.00083 0.00012 -0.00020 0.00018 -0.00110 -0.00030 0.00001 -0.00035 0.00038 0.00151 -0.00075 0.00038 0.00000 -0.00069 0.00080 0.00011 0.00011 0.00028 0.00002 0.00002 -0.00001 -0.00001 0.00018 -0.00011 -0.00026 -0.00008 0.00026 0.00009 0.00000 -0.00021 -0.00003 0.00017 -0.00023 0.00010 -0.00015 0.00008 0.00001 0.00002 0.00016 0.00044 -0.00060 -0.00001 0.00031 -0.00030 0.00012 0.00006 -0.00013 -0.00011 -0.00005 0.00016 0.00035 -0.00015 -0.00020 -0.00011 0.00008 0.00003 0.00015 0.00021 -0.00029 0.00000 0.00031 -0.00035 -0.00074 0.00059 -0.00048 0.00018 -0.00022 0.00068 -0.00009 -0.00021 0.00029 0.00003 0.00001 -0.00004 0.00021 0.00103 0.00016 0.00098 -0.00179 -0.00200 -0.00148 -0.00174 -0.00196 -0.00144 -0.00404 -0.00416 -0.00503 -0.00408 -0.00420 -0.00508 -0.00136 -0.00011 -0.00136 -0.00011 0.00014 -0.00026 0.00014 -0.00025 0.00027 -0.00049 0.00013 0.00113 0.00087 0.00003 -0.00010 0.00030 -0.00148 -0.00053 0.00039 -0.00062 0.00090 0.00171 -0.00048 0.00033 0.00005 -0.00077 0.00102 0.00020 2.62288 2.77341 2.78608 2.66078 2.63885 1.92216 2.59451 2.58826 2.66432 2.53366 2.59184 2.56438 2.70816 2.71864 2.08061 2.09668 2.09537 2.09203 2.09187 2.07783 2.05676 2.06803 2.12521 2.10370 2.05425 1.86710 2.22212 2.19397 2.08788 1.82722 1.97007 2.38772 1.82489 2.07056 2.05944 2.18374 2.04001 2.19447 1.92838 2.16033 1.89713 1.95702 1.95428 1.86916 1.86906 1.91302 1.93227 1.93149 1.88400 1.90054 1.90789 1.90740 1.97719 2.12938 2.17661 2.23752 2.01240 2.03326 3.13614 -0.00411 -0.01288 3.13006 -3.12169 1.09842 -1.06039 0.02713 -2.03595 2.08843 -2.08157 2.09262 0.00606 1.05289 -1.05610 3.14052 -3.13751 -0.00041 0.00123 3.13833 0.00004 -3.14091 -3.13877 0.00347 -3.13875 0.00161 -0.00056 3.14140 3.13858 -0.00063 0.00037 3.14129 -3.13740 0.00152 -0.00102 3.14020 -0.00739 3.13553 3.13916 -0.00110 0.00065 -3.13862 3.13874 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000050 0.008104 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.883287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 3 4 4 5 5 6 6 9 9 9 10 10 10 11 12 7 9 10 6 11 13 7 12 8 11 8 12 7 8 14 15 16 17 18 19 20 21 1.3879 1.4675 1.4743 1.408 1.3964 1.0172 1.3729 1.3697 1.41 1.3408 1.3714 1.357 1.4331 1.4388 1.101 1.1094 1.1089 1.107 1.107 1.0995 1.0884 1.0943 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 9 6 6 11 7 8 8 2 2 7 1 1 3 4 4 5 1 1 1 14 14 15 1 1 1 17 17 18 2 2 4 3 3 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 10 10 11 13 13 12 11 12 7 8 8 3 6 6 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 4 20 20 5 21 21 121.7566 120.5081 117.7341 106.9773 127.3003 125.7222 119.6198 104.6885 112.8843 136.8127 104.5613 118.6253 117.9771 125.1277 116.8952 125.7404 110.4831 123.7763 108.6891 112.1169 111.9885 107.0953 107.0713 109.628 110.7531 110.6322 107.9726 108.8828 109.3268 109.2471 113.2898 122.0164 124.6937 128.199 115.3013 116.4997 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 13 13 6 6 13 13 12 12 7 7 11 11 8 8 12 12 8 8 2 2 8 8 2 2 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 12 12 8 8 11 11 8 8 12 12 7 7 7 7 8 8 8 3 6 3 6 14 15 16 14 15 16 17 18 19 17 18 19 7 8 7 8 4 20 4 20 1 6 5 21 5 6 2 20 4 6 3 21 1 3 1 3 4 5 4 179.6754 -0.2944 -0.7474 179.2827 -178.7572 63.0496 -60.6707 1.6544 -116.5388 119.7409 -119.0339 120.1368 0.6355 60.5598 -60.2694 180.2293 -179.6884 -0.0175 0.1486 179.8195 -0.0059 -179.9463 -179.8462 0.2135 -179.8522 0.1202 -0.0399 179.9242 179.7778 -0.0379 0.027 179.9654 -179.6748 0.1175 -0.0807 179.9556 -0.4749 179.5549 179.888 -0.0822 0.0347 -179.7854 179.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077548 0.000000 2.397526 3.677761 0.000000 4.701041 2.229044 4.081750 0.000000 4.232696 3.484411 2.439611 2.431052 0.000000 2.428632 1.365832 2.340495 2.276209 2.407424 0.000000 1.404723 2.533288 1.352003 3.575770 2.827996 1.380968 0.000000 3.700044 2.180377 2.723067 1.371523 1.354774 1.388418 2.408034 0.000000 1.452326 3.331281 3.522987 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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 1.15896 0.83137 0.79618 0.68300 0.97995 1.12396 1.02788 0.11593 0.25900 0.19806 1.15910 0.83107 0.83478 0.70406 1.00589 1.00167 1.14297 0.10975 0.13509 0.44631 1.15973 0.83031 0.88967 0.72435 1.09153 1.00176 0.85114 0.12344 0.01878 0.28432 1.15975 0.83030 0.89216 0.72682 1.14344 0.92274 0.87372 0.26279 -0.10149 0.27782 1.15980 0.83024 0.89835 0.73027 1.10379 0.97910 0.83892 0.14276 -0.01305 0.26857 1.17414 0.81392 0.76228 0.25664 0.98092 0.83292 0.86813 -0.02732 -0.01898 0.21095 1.17430 0.81411 0.76669 0.26108 0.88085 0.89306 0.81330 0.02035 0.02085 0.21225 1.17423 0.81399 0.77369 0.32579 0.89199 0.90984 0.83194 0.19209 -0.01682 0.21410 1.17424 0.81439 0.73473 0.69225 0.95309 0.87437 0.87160 0.23735 0.13672 0.15941 1.17423 0.81439 0.73509 0.68714 0.87407 0.96321 0.86409 0.16010 0.20983 0.15340 1.17435 0.81413 0.78027 0.42818 0.81832 0.96931 0.80941 0.10936 0.15252 0.20279 1.17440 0.81420 0.78150 0.47373 0.84871 0.97459 0.76356 0.21373 0.17065 0.21367 0.49224 0.18708 0.51489 0.23975 0.51461 0.23691 0.52302 0.28150 0.51506 0.22637 0.51552 0.26307 0.51706 0.25147 0.51482 0.21832 0.52059 0.22856 4.8323 -5.8500 0.3015 7.5937 -78.9785 -62.4316 -69.1652 1.2530 0.3764 0.3569 -8.7867 7.7602 1.0266 1.2530 0.3764 0.3569 49.2186 -19.7325 -1.1608 -17.6031 -24.6726 2.5279 -2.5601 2.2716 2.0135 3.8789 -1586.4665 -696.3256 -182.1741 24.0092 0.9195 43.5681 -19.1094 -4.6044 -3.8728 -388.9143 -281.4586 -174.2964 3.1918 -4.6308 -0.2108 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:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262835 0.000000 2.366167 3.778644 0.000000 4.844309 2.286545 4.142347 0.000000 4.275596 3.576669 2.452792 2.475478 0.000000 2.503798 1.408015 2.391335 2.340513 2.478845 0.000000 1.387909 2.641731 1.372857 3.675326 2.890163 1.433096 0.000000 3.779235 2.251918 2.743668 1.410034 1.371407 1.438751 2.469689 0.000000 1.467478 3.083582 3.730497 5.155677 5.249211 2.985830 2.494732 4.420803 0.000000 1.474319 4.728063 2.781042 6.148627 5.129724 3.838217 2.485452 4.946871 2.518091 0.000000 4.552825 1.396422 4.544394 1.340795 3.509496 2.254047 3.680877 2.178231 4.479987 5.985959 0.000000 3.624097 4.061656 1.369706 3.625940 1.356963 2.699514 2.370567 2.273642 4.864647 4.149621 4.410478 0.000000 3.264024 1.017170 4.370077 3.253491 4.537537 2.180123 3.074110 3.246686 2.627814 4.721833 2.154819 4.877076 0.000000 2.097908 4.166029 4.463007 6.256173 6.233435 4.060962 3.383481 5.486732 1.101027 2.520264 5.561049 5.708171 3.618967 0.000000 2.147144 2.852215 4.138282 4.978089 5.363761 3.028822 2.862030 4.415867 1.109423 3.251030 4.187260 5.142386 2.287398 1.777985 0.000000 2.145199 2.824370 4.123006 4.945562 5.334641 2.999538 2.844269 4.384218 1.108946 3.269595 4.157609 5.120122 2.268909 1.777325 1.813042 0.000000 2.134407 5.257046 3.537255 6.776322 5.837300 4.480878 3.211511 5.621910 2.817243 1.107002 6.541765 4.871124 5.149326 2.568170 3.289383 3.777498 0.000000 2.132932 5.270305 3.540202 6.789527 5.844975 4.490231 3.216666 5.631845 2.813296 1.107048 6.556632 4.876018 5.163737 2.541678 3.755793 3.320676 1.801176 0.000000 2.093531 5.084493 2.232823 6.124088 4.685462 3.955533 2.522657 4.799380 3.424948 1.099496 6.201460 3.522843 5.282512 3.590853 4.086610 4.096573 1.799996 1.799146 0.000000 5.440775 2.178557 5.622042 2.154891 4.529232 3.291928 4.696328 3.236454 5.143203 6.902722 1.088385 5.489154 2.569159 6.174888 4.748953 4.721837 7.411036 7.427307 7.201387 0.000000 4.452875 5.154196 2.086841 4.541235 2.089047 3.793138 3.330859 3.269224 5.791250 4.693031 5.440080 1.094344 5.969100 6.549787 6.113838 6.093624 5.380295 5.383170 3.863301 6.505577 0.000000 1.5918434 0.8545233 0.5601003 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= 137 137 137 137 137 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 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 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 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 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= 3910 LenP2D= 13934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.62D-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 -544.996910995608 -545.047851062922 -0.050940067314 -545.102859650791 -0.055008587869 -544.759429286553 0.343430364238 -545.112665256857 -0.353235970304 -545.149028562057 -0.036363305200 -545.149567686772 -0.000539124715 -545.149649045014 -0.000081358242 -545.149652039696 -0.000002994682 -545.149653846730 -0.000001807034 -545.149616688357 0.000037158373 -545.149616953973 -0.000000265616 -545.149616892304 0.000000061670 -545.149616978216 -0.000000085912 -545.149616983025 -0.000000004809 -545.149616983109 -0.000000000084 -545.149616983151 -0.000000000042 -545.149616983152 -0.000000000001 -545.149616983 18 5.436099554918e+02 -2.657852830265e+03 8.750069640149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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. 1.90117783e+00 -2.30155274e+00 1.18624796e-01 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 -0.002011736 -0.001109659 -0.001682733 0.020007836 -0.029560376 0.003047168 0.014215692 0.005125214 0.004432088 -0.037626838 0.003518050 0.001144319 -0.006280689 0.008607715 -0.001519032 0.011081000 -0.011664528 -0.005482576 0.031446825 0.000556887 -0.002248085 -0.020917789 0.030603286 -0.003895199 -0.005755008 -0.002569928 0.000832594 0.002207388 0.011984375 0.000314112 -0.009650406 -0.022056737 0.001945801 -0.007562627 0.017727850 0.002174845 0.004933864 -0.004482562 0.000419505 0.005747814 0.001039436 -0.000763568 -0.003250055 0.001284984 -0.004028388 0.001199725 -0.015997227 -0.002082688 0.005852884 0.008014095 0.002863907 0.002147917 -0.005119558 -0.002412106 -0.002075300 0.000962664 0.007408604 -0.003817788 -0.004064918 0.000246155 0.000107289 0.007200940 -0.000714720 0.037626838 0.010956156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -545.179049465720 -545.179095174227 -0.000045708507 -545.179094638318 0.000000535909 -545.179095428374 -0.000000790056 -545.179165582115 -0.000070153741 -545.179165774793 -0.000000192678 -545.179165723328 0.000000051465 -545.179165837217 -0.000000113889 -545.179165845594 -0.000000008376 -545.179165845871 -0.000000000277 -545.179165845935 -0.000000000064 -545.179165845943 -0.000000000008 -545.179165846 12 5.427398631846e+02 -2.636242356057e+03 8.648116531668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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. (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 -14.075034 -14.047956 -13.998556 -13.994731 -13.988321 -9.999447 -9.976852 -9.961698 -9.961211 -9.959196 -9.952493 -9.930414 -0.955632 -0.909346 -0.875683 -0.823926 -0.791952 -0.715458 -0.681095 -0.648504 -0.596197 -0.586052 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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 1.15910 0.83120 0.81241 0.69214 0.94533 0.95671 1.18975 0.06729 0.07420 0.40238 1.15917 0.83109 0.83097 0.73197 0.99063 0.99617 1.12708 0.12935 0.17552 0.43632 1.15968 0.83041 0.87939 0.73337 1.08321 0.95912 0.90613 0.19346 0.05897 0.30334 1.15988 0.83021 0.89740 0.76336 1.11545 0.90740 0.87032 0.27162 -0.04799 0.25691 1.15981 0.83026 0.89496 0.74295 1.08906 0.95726 0.87026 0.14353 0.02175 0.25977 1.17421 0.81410 0.75070 0.31974 0.94084 0.81161 0.87573 -0.04046 -0.00384 0.21894 1.17437 0.81414 0.77221 0.22351 0.86657 0.88093 0.81452 0.00535 0.02437 0.17548 1.17434 0.81406 0.76986 0.38382 0.86426 0.88958 0.82444 0.17386 0.01188 0.20444 1.17424 0.81441 0.73180 0.71513 0.96201 0.79636 0.93462 0.24445 0.09353 0.19594 1.17424 0.81437 0.73228 0.71352 0.82058 0.92866 0.94045 0.12237 0.20368 0.19712 1.17442 0.81419 0.77975 0.42719 0.80656 0.93977 0.82084 0.10515 0.14817 0.21014 1.17445 0.81425 0.78088 0.47351 0.83961 0.94770 0.77433 0.21322 0.16547 0.21270 0.49176 0.18632 0.51101 0.23838 0.51131 0.25726 0.51150 0.25676 0.51141 0.26356 0.51140 0.26377 0.50109 0.19389 0.51123 0.22658 0.51615 0.24090 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 -0.130526 -0.408260 -0.107089 -0.024555 0.030388 0.138415 0.248563 -0.110543 -0.662497 -0.647296 -0.226182 -0.396129 0.321919 0.250606 0.231432 0.231739 0.225031 0.224827 0.305018 0.262190 0.242948 0.00000 2.44291608e+00 -2.32583775e+00 -6.43941574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2093 -5.9117 -1.6367 8.7282 -76.5412 -60.5616 -71.3957 2.1966 1.0931 3.0405 -7.0417 8.9379 -1.8962 2.1966 1.0931 3.0405 65.4132 -15.9793 -15.5014 -8.8680 -21.4715 -11.1229 -4.7798 2.0198 -12.7043 -1.9964 -1682.5449 -734.2636 -160.2742 10.3641 -10.3837 8.8002 -74.9668 -27.6110 -115.5430 -395.7160 -301.3539 -161.6515 -32.7214 2.2120 -5.8006 0 -545.1791658 8.054E-9 8.592E-5 -5.2353157,6.645118,-1.4098023,1.6331086,0.8126622,2.2605642 C01 [X(C7H9N5)] 2.4429161 -2.3258378 -0.6439416 @ 0.000052622 0.000173279 -0.000049029 0.000071258 -0.000060233 0.000000726 -0.000104468 0.000098386 0.000057837 0.000055261 0.000087453 0.000078535 -0.000079552 0.000175530 0.000041662 -0.000020312 0.000144455 -0.000050998 0.000030941 -0.000062111 0.000026269 -0.000084173 -0.000224031 -0.000178316 0.000082549 -0.000043000 -0.000092762 0.000149416 -0.000183331 0.000291829 -0.000087863 -0.000054422 0.000040932 0.000068686 -0.000042529 0.000077174 -0.000016339 -0.000023810 -0.000002495 0.000029013 -0.000010640 0.000000462 -0.000049186 -0.000041493 0.000021436 -0.000004207 0.000009293 -0.000007555 -0.000001608 -0.000037121 -0.000059194 0.000002155 0.000002078 -0.000060253 -0.000106574 0.000071321 -0.000076439 0.000011069 -0.000002703 -0.000029377 0.000001311 0.000023631 -0.000030446 154.10839999999996 AuxInfo=1/0/N:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000003134 EM64L-G09RevD.01 12-Apr-2017 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:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13027.inp" -scrdir="/scratch/" chk=000003134-Freq.chk nprocshared=8 mem=21GB #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 000003134 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| 0.000374 0.000097 0.054831 0.013188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.159978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.5116914167 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:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262835 0.000000 2.366167 3.778643 0.000000 4.844309 2.286545 4.142346 0.000000 4.275596 3.576669 2.452793 2.475477 0.000000 2.503799 1.408015 2.391334 2.340512 2.478845 0.000000 1.387909 2.641731 1.372857 3.675326 2.890163 1.433096 0.000000 3.779236 2.251918 2.743669 1.410033 1.371408 1.438750 2.469689 0.000000 1.467478 3.083582 3.730497 5.155676 5.249211 2.985830 2.494732 4.420803 0.000000 1.474318 4.728062 2.781041 6.148627 5.129724 3.838217 2.485452 4.946871 2.518092 0.000000 4.552826 1.396423 4.544395 1.340795 3.509495 2.254048 3.680877 2.178230 4.479987 5.985959 0.000000 3.624097 4.061655 1.369706 3.625939 1.356963 2.699513 2.370567 2.273642 4.864647 4.149620 4.410478 0.000000 3.264024 1.017170 4.370077 3.253491 4.537536 2.180123 3.074110 3.246685 2.627814 4.721833 2.154820 4.877075 0.000000 2.097909 4.166028 4.463008 6.256172 6.233435 4.060963 3.383481 5.486732 1.101027 2.520264 5.561050 5.708171 3.618967 0.000000 2.147144 2.852214 4.138282 4.978089 5.363761 3.028823 2.862030 4.415867 1.109423 3.251030 4.187260 5.142386 2.287398 1.777985 0.000000 2.145200 2.824370 4.123006 4.945563 5.334642 2.999538 2.844269 4.384219 1.108946 3.269595 4.157610 5.120122 2.268910 1.777325 1.813042 0.000000 2.134406 5.257045 3.537255 6.776322 5.837300 4.480878 3.211511 5.621910 2.817243 1.107002 6.541765 4.871124 5.149326 2.568170 3.289383 3.777498 0.000000 2.132932 5.270304 3.540201 6.789526 5.844975 4.490230 3.216666 5.631845 2.813296 1.107047 6.556632 4.876017 5.163736 2.541678 3.755792 3.320676 1.801176 0.000000 2.093530 5.084492 2.232823 6.124087 4.685461 3.955533 2.522656 4.799380 3.424948 1.099496 6.201460 3.522843 5.282512 3.590853 4.086609 4.096573 1.799996 1.799145 0.000000 5.440776 2.178557 5.622042 2.154891 4.529232 3.291929 4.696328 3.236454 5.143203 6.902722 1.088386 5.489154 2.569160 6.174888 4.748953 4.721838 7.411036 7.427307 7.201387 0.000000 4.452875 5.154195 2.086841 4.541235 2.089047 3.793138 3.330859 3.269225 5.791250 4.693031 5.440080 1.094344 5.969100 6.549787 6.113838 6.093625 5.380294 5.383169 3.863300 6.505577 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:9,10,11,12,6,8,7,2,4,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NNN2N2N2C3C3C3CCC3C3HHHHHHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1;s1;s2s4;s3s5;s2;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5918437 0.8545234 0.5601003 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= 3910 LenP2D= 13934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.62D-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 -545.030939758113 -544.996020511983 0.034919246130 -545.127155843758 -0.131135331775 -545.145378664433 -0.018222820675 -545.176214424906 -0.030835760473 -545.178888235646 -0.002673810740 -545.179184841130 -0.000296605484 -545.179226648701 -0.000041807571 -545.179229984731 -0.000003336030 -545.179172978972 0.000057005759 -545.179172955932 0.000000023040 -545.179173177728 -0.000000221796 -545.179173222737 -0.000000045010 -545.179173233705 -0.000000010968 -545.179173234444 -0.000000000739 -545.179173234513 -0.000000000069 -545.179173234515 -0.000000000002 -545.179173235 17 5.427398047711e+02 -2.636242436227e+03 8.648117668048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 2818572288 MDV= 2772495969 LenX= 2772495969 LenY= 2772476484 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= 2818571936 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= 3.75D+02 1.34D+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= 1.85D+02 2.33D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 1.02D+00 1.59D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 5.80D-04 2.74D-03. 45 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 4.45D-08 2.46D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 6.30D-12 3.97D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.35D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.010 0.033 126.409 -0.045 -0.129 54.199 305.709 17.121 265.526 -0.069 -0.327 84.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.500S 2017-04-12T22:00:56.000+02:00 -14.07504 -14.04796 -13.99856 -13.99472 -13.98832 -9.99944 -9.97685 -9.96170 -9.96120 -9.95920 -9.95249 -9.93042 -0.95563 -0.90935 -0.87568 -0.82393 -0.79195 -0.71545 -0.68110 -0.64850 -0.59619 -0.58605 -0.56227 -0.52045 -0.48364 -0.46819 -0.45049 -0.44360 -0.42343 -0.41056 -0.40721 -0.38198 -0.37688 -0.36818 -0.35327 -0.35018 -0.30895 -0.25422 -0.24448 -0.23839 -0.22291 -0.19540 -0.18959 -0.06336 -0.03873 -0.00300 0.02093 0.05319 0.07628 0.08378 0.09577 0.09876 0.11811 0.12482 0.13035 0.14332 0.14723 0.16556 0.17052 0.18329 0.19131 0.19856 0.20556 0.21746 0.22188 0.25274 0.26001 0.27323 0.27794 0.28231 0.29007 0.29362 0.30210 0.31093 0.32193 0.34826 0.34957 0.35495 0.36385 0.38190 0.38625 0.38862 0.41832 0.44414 0.46052 0.46667 0.49306 0.51399 0.54759 0.55215 0.57053 0.58279 0.58535 0.60394 0.64036 0.65289 0.66619 0.69225 0.71392 0.73349 0.74099 0.78444 0.80337 0.82213 0.84932 0.87728 0.89127 0.91014 0.95125 0.96760 1.01235 1.01840 1.06571 1.06814 1.08388 1.10750 1.13611 1.16339 1.17883 1.19960 1.28609 1.37517 1.38147 1.40840 1.48277 1.54744 22.33628 22.44572 22.49616 22.51894 22.55653 22.58876 22.68247 31.45425 31.48244 31.50693 31.54887 31.57670 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 -0.130664 -0.408165 -0.107276 -0.024561 0.030347 0.138185 0.248977 -0.110507 -0.662573 -0.647224 -0.226170 -0.396188 0.321921 0.250626 0.231458 0.231789 0.225013 0.224828 0.305012 0.262209 0.242962 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 -0.130664 -0.086244 -0.107276 -0.024561 0.030347 0.138185 0.248977 -0.110507 0.051300 0.107629 0.036040 -0.153225 0.00000 -2.26045761e+00 -2.58500996e+00 7.05272930e-03 1.48009732e+02 3.32974553e-02 1.26409046e+02 -4.53293585e-02 -1.28641942e-01 5.41986064e+01 -7.4070 0.0006 0.0007 0.0007 5.3436 9.5427 38.0851 91.7527 132.3150 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 37.6690 91.7276 132.3101 175.3874 206.4968 216.4258 236.5951 297.0621 351.2131 361.6740 502.9191 524.5983 561.1374 578.7453 608.4346 618.8122 668.6333 673.0899 788.4125 818.0817 829.8202 899.8860 906.3759 931.3537 1037.8809 1057.4237 1090.8229 1096.8284 1118.4682 1135.2705 1177.0433 1239.0680 1260.0271 1294.9732 1301.6914 1332.3800 1343.7681 1392.4886 1410.4719 1418.1272 1439.1377 1453.5154 1480.1448 1481.3682 1497.6639 1499.7979 1520.3793 1594.3355 2940.7722 2966.3488 3012.2286 3041.7289 3103.5275 3120.3578 3159.1988 3231.1689 3606.4949 2.3523 2.6087 1.5871 1.2125 3.7285 5.0636 2.3348 5.5728 3.3147 3.6237 4.1918 7.6117 3.9584 1.9360 6.0625 1.8233 7.5182 6.5906 5.8919 8.7403 1.6036 4.6281 7.4493 1.4229 2.5417 1.4508 2.3902 1.2205 3.9398 1.3310 2.2986 2.1828 4.7190 5.5560 7.4875 3.2541 2.0988 2.8427 1.4657 1.2975 1.7232 1.8675 1.2239 1.2218 1.0465 1.0918 5.1334 6.1818 1.0384 1.0364 1.1021 1.1023 1.0938 1.0967 1.0918 1.0986 1.0816 0.0020 0.0129 0.0164 0.0220 0.0937 0.1397 0.0770 0.2897 0.2409 0.2793 0.6247 1.2342 0.7344 0.3821 1.3223 0.4114 1.9803 1.7592 2.1578 3.4465 0.6506 2.2082 3.6056 0.7272 1.6131 0.9557 1.6757 0.8651 2.9038 1.0107 1.8763 1.9745 4.4143 5.4895 7.4748 3.4036 2.2329 3.2476 1.7180 1.5373 2.1028 2.3246 1.5798 1.5797 1.3829 1.4470 6.9914 9.2581 5.2908 5.3729 5.8919 6.0088 6.2075 6.2914 6.4201 6.7580 8.2884 1.4084 0.0126 3.7613 2.5462 1.5358 0.9926 12.7625 0.4061 5.2373 0.4963 0.2656 4.2810 0.0696 97.2523 7.6457 9.3793 2.0303 4.3762 0.8291 10.7059 23.0618 12.1105 0.8726 14.9203 86.0233 33.2818 5.9103 0.0276 6.0588 0.0768 7.1362 38.0214 26.6964 5.9621 42.4754 5.7286 108.6146 88.3385 41.0383 14.0750 24.7071 45.3298 18.5716 20.2645 6.6253 8.2110 110.1901 447.6943 54.5994 101.8390 39.5524 39.6209 16.0086 0.6851 24.1638 1.8185 32.4867 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 0.01 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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