Gaussian 09 GINC-KIMIK2064 CBGUSER 000151461 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.07580000000002 0 1 AuxInfo=1/0/N:9,11,6,8,7,10,5,4,2,1,3/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:19O1O1O1NNCC3C3CC3CHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s3s4s5;s4;s6;s9;s9;s9;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16699.inp" -scrdir="/scratch/" chk=000151461.chk nprocshared=4 mem=3GB #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 000151461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 9 9 9 11 11 11 7 8 10 7 10 11 8 10 16 7 8 9 12 13 14 15 17 18 19 1.2317 1.2295 1.2339 1.4036 1.4088 1.4582 1.3844 1.3932 1.0164 1.5178 1.5103 1.5279 1.0991 1.0953 1.0953 1.096 1.0934 1.094 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 10 7 7 7 8 8 9 1 1 4 2 2 5 6 6 6 13 13 14 3 3 4 4 4 4 17 17 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 11 11 10 16 16 8 9 12 9 12 12 4 6 6 5 6 6 13 14 15 14 15 15 4 5 5 17 18 19 18 19 19 124.8551 117.7434 117.041 127.5755 116.2839 116.0587 114.943 111.2732 105.6686 110.8675 105.8058 107.7502 124.1612 121.7494 114.0091 122.7619 123.3197 113.8036 111.3163 111.341 110.9301 107.5133 107.7922 107.7738 124.0186 120.7653 115.1595 111.2174 110.2721 108.1472 109.2489 109.1891 108.7176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 16 16 8 8 16 16 8 8 9 9 12 12 7 7 9 9 12 12 7 7 7 8 8 8 12 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 6 1 6 3 5 3 5 17 18 19 17 18 19 2 6 2 6 3 4 3 4 1 4 1 4 1 4 2 5 2 5 2 5 13 14 15 13 14 15 13 14 15 163.4772 -19.7412 -9.4062 167.3754 -177.7857 -0.5109 -4.8569 172.4179 -25.013 -146.3714 94.8738 161.541 40.1826 -78.5722 -171.856 11.9231 4.7007 -171.5201 -177.7319 4.8968 5.7047 -171.6666 -147.7261 35.4056 -20.6656 162.4661 96.0137 -80.8546 152.1536 -31.6496 24.8869 -158.9163 -91.6648 84.5321 55.5563 175.5076 -64.4714 -175.1908 -55.2395 64.7815 -59.8439 60.1074 -179.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3403 NPrTT= 17646 LenC2= 3259 LenP2D= 11843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00054 0.00368 0.00539 0.01405 0.01666 0.01837 0.02870 0.03197 0.03908 0.04391 0.05656 0.05805 0.05910 0.06054 0.07649 0.07724 0.15327 0.15828 0.16021 0.16029 0.16226 0.16680 0.17220 0.17703 0.19434 0.23136 0.24645 0.24964 0.25452 0.27254 0.27831 0.29829 0.30779 0.32407 0.33656 0.34148 0.34216 0.34284 0.34314 0.34775 0.34930 0.38627 0.42199 0.43961 0.44977 0.46928 0.48315 0.82242 0.90954 0.91143 RFO step: Lambda=-6.57899956D-08. 1 2 3 0.00174686 0.00000183 0.00000000 0.00000144 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D43 2.37926 2.37626 2.37482 2.67856 2.67264 2.80455 2.65152 2.66509 1.93824 2.89238 2.88110 2.95196 2.09074 2.08201 2.08238 2.08685 2.07704 2.08219 2.08156 2.17328 2.08172 2.02790 2.23135 2.04647 2.00513 2.04106 1.91232 1.85744 1.91384 1.86590 1.86415 2.11437 2.10844 2.06003 2.11233 2.14864 2.02193 1.90603 1.90589 1.94103 1.91444 1.89892 1.89743 2.13865 2.11833 2.02611 1.87391 1.92161 1.91770 1.92521 1.93077 1.89481 -3.08769 0.08185 0.02700 -3.08664 3.14084 0.01340 0.02540 -3.10205 0.03531 -2.06099 2.13609 -3.13098 1.05590 -1.03020 3.09403 -0.07243 -0.02317 3.09357 3.13737 -0.01820 -0.02814 3.09949 3.00218 -0.16726 -1.09010 2.02364 0.91934 -2.25010 -3.00697 0.16006 1.08608 -2.03008 -0.92866 2.23837 0.96302 3.05639 -1.13286 -3.05798 -0.96461 1.12932 -1.04213 1.05124 -3.13801 0.00002 0.00000 0.00012 0.00004 -0.00009 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00010 0.00018 -0.00018 -0.00006 0.00004 -0.00007 -0.00002 -0.00013 -0.00004 -0.00001 -0.00009 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00014 0.00012 0.00000 -0.00003 -0.00006 0.00010 -0.00011 -0.00023 0.00010 -0.00010 0.00006 0.00035 0.00000 0.00005 -0.00005 -0.00002 0.00007 -0.00006 0.00007 0.00001 -0.00017 0.00006 0.00000 0.00004 -0.00002 -0.00006 0.00007 -0.00015 0.00010 -0.00016 0.00016 0.00003 0.00001 0.00163 0.00204 0.00090 0.00131 -0.00074 -0.00014 -0.00003 0.00057 0.00186 0.00170 0.00171 0.00118 0.00102 0.00104 0.00073 0.00051 -0.00012 -0.00034 -0.00066 -0.00125 0.00017 -0.00042 -0.00222 -0.00263 -0.00265 -0.00305 -0.00230 -0.00271 0.00122 0.00144 0.00170 0.00193 0.00132 0.00154 0.00069 0.00081 0.00076 0.00030 0.00042 0.00037 0.00050 0.00062 0.00057 -0.00003 -0.00003 0.00009 0.00000 -0.00010 0.00012 -0.00002 -0.00003 -0.00002 0.00000 0.00006 -0.00013 0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00003 -0.00003 0.00007 -0.00010 0.00007 0.00007 -0.00003 -0.00005 0.00007 -0.00008 0.00001 0.00009 0.00006 0.00004 -0.00009 -0.00007 -0.00005 0.00003 -0.00007 0.00004 0.00011 -0.00002 -0.00009 -0.00010 0.00012 -0.00002 0.00054 0.00067 0.00006 0.00019 0.00017 -0.00026 0.00063 0.00021 0.00080 0.00087 0.00096 0.00036 0.00042 0.00052 0.00019 0.00024 -0.00006 -0.00001 -0.00066 -0.00024 -0.00041 0.00001 -0.00048 -0.00061 -0.00039 -0.00052 -0.00031 -0.00045 0.00026 0.00019 0.00019 0.00012 0.00012 0.00006 0.00008 0.00007 0.00008 0.00011 0.00009 0.00010 0.00007 0.00005 0.00006 0.00004 0.00002 0.00019 0.00018 -0.00028 0.00006 0.00002 -0.00009 -0.00004 -0.00013 0.00001 -0.00014 -0.00006 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00013 0.00008 0.00002 -0.00007 0.00000 0.00009 -0.00015 -0.00020 0.00007 -0.00003 -0.00004 0.00041 0.00007 0.00002 -0.00011 0.00005 0.00000 -0.00005 0.00016 0.00008 -0.00013 -0.00004 -0.00007 -0.00001 0.00001 -0.00013 0.00011 -0.00004 0.00008 -0.00025 0.00006 0.00015 -0.00001 0.00217 0.00271 0.00096 0.00150 -0.00057 -0.00040 0.00061 0.00078 0.00266 0.00256 0.00267 0.00154 0.00145 0.00156 0.00092 0.00076 -0.00018 -0.00034 -0.00132 -0.00149 -0.00024 -0.00041 -0.00270 -0.00324 -0.00303 -0.00357 -0.00261 -0.00315 0.00147 0.00163 0.00189 0.00205 0.00144 0.00160 0.00077 0.00088 0.00083 0.00041 0.00051 0.00047 0.00057 0.00067 0.00063 2.37931 2.37628 2.37501 2.67873 2.67237 2.80461 2.65153 2.66499 1.93820 2.89224 2.88112 2.95182 2.09067 2.08199 2.08237 2.08686 2.07702 2.08215 2.08155 2.17315 2.08180 2.02791 2.23128 2.04648 2.00522 2.04091 1.91212 1.85751 1.91381 1.86586 1.86456 2.11445 2.10846 2.05992 2.11238 2.14864 2.02187 1.90620 1.90596 1.94090 1.91441 1.89885 1.89742 2.13867 2.11820 2.02623 1.87387 1.92169 1.91745 1.92527 1.93092 1.89481 -3.08552 0.08456 0.02796 -3.08514 3.14027 0.01300 0.02600 -3.10127 0.03797 -2.05843 2.13876 -3.12944 1.05735 -1.02864 3.09494 -0.07167 -0.02335 3.09322 3.13605 -0.01968 -0.02838 3.09908 2.99948 -0.17050 -1.09314 2.02007 0.91673 -2.25326 -3.00550 0.16169 1.08797 -2.02803 -0.92722 2.23997 0.96380 3.05727 -1.13203 -3.05757 -0.96410 1.12979 -1.04156 1.05191 -3.13738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.008996 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367058e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 9 9 9 11 11 11 7 8 10 7 10 11 8 10 16 7 8 9 12 13 14 15 17 18 19 1.2591 1.2575 1.2567 1.4174 1.4143 1.4841 1.4031 1.4103 1.0257 1.5306 1.5246 1.5621 1.1064 1.1017 1.1019 1.1043 1.0991 1.1018 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 10 8 8 10 7 7 7 8 8 9 1 1 4 2 2 5 6 6 6 13 13 14 3 3 4 4 4 4 17 17 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 11 11 10 16 16 8 9 12 9 12 12 4 6 6 5 6 6 13 14 15 14 15 15 4 5 5 17 18 19 18 19 19 124.5199 119.2736 116.1899 127.847 117.2543 114.8856 116.9443 109.568 106.4234 109.6549 106.9085 106.8078 121.1447 120.8048 118.0308 121.0275 123.1083 115.8479 109.2078 109.1993 111.2127 109.6894 108.8001 108.7145 122.5359 121.3714 116.0876 107.3673 110.1003 109.8761 110.3063 110.6248 108.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 16 16 8 8 16 16 8 8 9 9 12 12 7 7 9 9 12 12 7 7 7 8 8 8 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 6 1 6 3 5 3 5 17 18 19 17 18 19 2 6 2 6 3 4 3 4 1 4 1 4 1 4 2 5 2 5 2 5 13 14 15 13 14 15 13 14 -176.9116 4.6897 1.5472 -176.8515 179.957 0.7676 1.4552 -177.7342 2.0232 -118.0862 122.3889 -179.3919 60.4987 -59.0262 177.2747 -4.1497 -1.3273 177.2482 179.7579 -1.0425 -1.6121 177.5875 172.0125 -9.5831 -62.4583 115.9461 52.6742 -128.9214 -172.2866 9.1707 62.2276 -116.3151 -53.208 128.2492 55.1771 175.1184 -64.9082 -175.2093 -55.268 64.7053 -59.7096 60.2317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:9,11,6,8,7,10,5,4,2,1,3/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:19O1O1O1NNCC3C3CC3CHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s3s4s5;s4;s6;s9;s9;s9;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.634314 0.000000 4.650074 4.579340 0.000000 2.329891 4.062489 2.334969 0.000000 4.011195 2.295793 2.285256 2.365288 0.000000 2.405833 2.415168 4.094385 2.450946 2.426006 0.000000 1.231671 3.665404 3.625412 1.403551 2.805360 1.517776 0.000000 3.640553 1.229544 3.589144 2.843755 1.384414 1.510331 2.553073 0.000000 2.780887 2.808111 5.532320 3.760183 3.721150 1.527924 2.514153 2.501933 0.000000 3.611879 3.599336 1.233903 1.408752 1.393244 2.868618 2.492900 2.492018 4.299550 0.000000 2.793551 5.510786 2.777486 1.458190 3.690681 3.790703 2.449847 4.298110 4.961580 2.445142 0.000000 2.917908 2.900506 4.336981 2.832668 2.842031 1.099117 2.100662 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0.000000 4.013380 2.758849 5.909114 4.483972 3.938737 2.187838 3.477521 2.717043 1.101946 4.726646 5.794372 2.479439 1.801729 0.000000 3.416391 3.430828 4.928005 3.530457 3.498960 2.215417 2.828913 2.825126 1.104316 3.864997 4.655968 3.093211 1.793756 1.792954 0.000000 5.120214 2.526525 2.500357 3.303231 1.025673 3.413548 3.863601 2.082989 4.356485 2.063581 4.520183 4.083125 5.335202 4.598913 4.248470 0.000000 2.280287 6.104601 3.832708 2.093912 4.489734 4.036908 2.512607 4.857697 4.781552 3.362964 1.099124 4.540608 4.704951 5.840049 4.746661 5.370462 0.000000 3.530851 6.047483 2.754764 2.130868 4.059425 4.529533 3.215046 4.838257 5.631200 2.751906 1.101847 5.026150 5.846821 6.575761 5.588669 4.715890 1.806299 0.000000 3.587905 6.094059 2.714617 2.127793 4.070419 4.514743 3.238079 4.863069 5.187209 2.737675 1.101515 5.307212 5.412100 6.197507 4.817866 4.734827 1.809513 1.788919 0.000000 1.4805299 1.1021659 0.6783794 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= 124 124 124 124 124 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 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 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 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= 3403 NPrTT= 17646 LenC2= 3263 LenP2D= 11803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.12D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.603977035478 -567.172493103626 0.431483931852 -567.683295518084 -0.510802414458 -567.965826093978 -0.282530575894 -567.965116315257 0.000709778722 -567.964804734862 0.000311580395 -567.967832934790 -0.003028199928 -567.967881111124 -0.000048176334 -567.967882239954 -0.000001128830 -567.967880503543 0.000001736411 -567.967880400000 0.000000103543 -567.967880661975 -0.000000261975 -567.967880709411 -0.000000047436 -567.967880717637 -0.000000008226 -567.967880718070 -0.000000000432 -567.967880718128 -0.000000000059 -567.967880718143 -0.000000000015 -567.967880718 17 5.660639368263e+02 -2.600717456151e+03 8.306498498841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04542918e-01 1.82991030e-01 4.46104957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008632980 0.033096293 -0.006130843 0.029658095 -0.023733448 -0.008011856 -0.030056539 -0.013042529 -0.000161556 -0.004943395 0.005566025 0.004929149 0.003372214 -0.009636472 -0.002240070 0.011894930 0.008184997 -0.003739985 0.011767314 -0.030616683 0.006412436 -0.015960205 0.019544169 0.009269067 0.007324333 0.004609325 0.000486291 0.017776382 0.011656900 0.001522934 -0.012806149 0.001128492 -0.004914998 -0.001314616 -0.001043609 0.009048683 -0.002892914 0.004077457 0.000986723 0.001917831 -0.004886979 0.001103250 0.000090269 0.000295712 -0.004559749 -0.003244642 -0.007670325 -0.001240197 0.004867499 0.003049386 0.000550223 -0.002146966 -0.003917500 0.001697175 -0.006670464 0.003338789 -0.005006678 0.033096293 0.011181070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.975901427438 -567.975921297572 -0.000019870133 -567.975920737747 0.000000559825 -567.975921480659 -0.000000742912 -567.975921531694 -0.000000051035 -567.975921536575 -0.000000004880 -567.975921536818 -0.000000000244 -567.975921536899 -0.000000000081 -567.975921536910 -0.000000000011 -567.975921537 9 5.654759642233e+02 -2.584506403602e+03 8.229258954255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -18.779857 -18.777435 -18.777172 -14.085586 -14.077441 -10.073717 -10.046389 -10.044291 -9.959463 -9.944909 -9.918026 -1.017971 -0.989709 -0.987566 -0.903137 -0.873968 -0.758904 -0.680482 -0.648134 -0.621823 -0.595284 -0.543520 -0.514542 -0.470283 -0.446393 -0.431508 -0.411928 -0.408526 -0.400225 -0.393985 -0.387498 -0.370564 -0.368539 -0.350248 -0.348820 -0.327303 -0.271675 -0.268172 -0.261267 -0.256733 -0.228759 -0.100975 -0.065360 -0.013970 0.041793 0.068090 0.076833 0.092639 0.104749 0.116777 0.123795 0.135178 0.141571 0.143965 0.156356 0.161015 0.166865 0.175005 0.200597 0.209024 0.213189 0.229058 0.250185 0.257708 0.272871 0.294122 0.294930 0.311743 0.322847 0.335633 0.345864 0.365753 0.378238 0.393062 0.414181 0.436122 0.440889 0.456372 0.463006 0.482185 0.488526 0.530459 0.546554 0.581198 0.599842 0.628498 0.687296 0.695635 0.746596 0.762485 0.768417 0.789834 0.803853 0.807404 0.827650 0.858301 0.879866 0.905177 0.907302 0.942938 0.956615 0.987937 1.063862 1.069527 1.087250 1.113587 1.124163 1.153910 1.194494 1.312936 1.361634 1.395580 1.633935 1.656229 1.688629 22.298457 22.382166 22.451335 22.536724 22.590821 22.615637 31.421306 31.453786 41.507419 41.516764 41.536824 29.117304 29.117052 29.116968 22.045007 22.043249 15.959062 15.956992 15.957003 15.955469 15.957134 15.956879 2.282544 2.540653 2.589810 2.356458 2.184609 1.551406 1.597534 1.802232 1.739867 1.656527 1.466354 1.489004 1.194251 1.539610 1.332725 1.971148 1.915733 1.741127 1.984378 1.821148 1.365033 1.619173 1.388911 1.308463 1.635187 2.200385 2.395397 2.048993 2.346257 2.490946 2.191445 2.250666 2.256465 1.549419 1.657028 1.560724 1.343555 1.487605 2.112538 1.514657 1.868884 1.452179 1.251189 1.362937 1.210643 1.439054 1.569806 1.391620 1.605821 1.335335 2.107202 1.556470 1.421372 2.005963 1.914984 1.889013 1.957836 1.457399 1.524124 1.615053 1.935911 1.850874 2.114565 2.754996 3.237670 2.072201 3.071276 2.028034 2.833711 2.508043 2.648627 2.147785 2.093772 2.319572 2.186997 2.680843 2.373591 2.662117 2.653391 2.987509 2.567853 2.659504 2.703022 2.665252 2.805126 2.826467 2.900599 2.890695 3.052399 2.794868 2.929465 2.554451 2.731911 2.568871 2.686480 2.709846 2.823775 2.779242 2.884659 3.735707 3.852984 5.143118 5.133341 5.231315 57.400323 57.405752 57.398127 57.392611 57.399378 57.383829 80.075355 80.075033 105.845098 105.844338 105.842774 5.654759642233D+02 PT1468.400S Sat Sep 2 17:44:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.187592 -0.188155 -0.217672 -0.178547 -0.368920 -0.322479 0.221417 0.172104 -0.686983 0.207037 -0.610223 0.297809 0.243612 0.246225 0.229398 0.366292 0.261415 0.262961 0.252302 0.00000 -10.07372 -10.04639 -10.04429 -9.95946 -9.94491 -9.91803 -1.01797 -0.98971 -0.98757 -0.90314 -0.87397 -0.75890 -0.68048 -0.64813 -0.62182 -0.59528 -0.54352 -0.51454 -0.47028 -0.44639 -0.43151 -0.41193 -0.40853 -0.40022 -0.39398 -0.38750 -0.37056 -0.36854 -0.35025 -0.34882 -0.32730 -0.27168 -0.26817 -0.26127 -0.25673 -0.22876 -0.10098 -0.06536 -0.01397 0.04179 0.06809 0.07683 0.09264 0.10475 0.11678 0.12380 0.13518 0.14157 0.14396 0.15636 0.16102 0.16686 0.17501 0.20060 0.20902 0.21319 0.22906 0.25019 0.25771 0.27287 0.29412 0.29493 0.31174 0.32285 0.33563 0.34586 0.36575 0.37824 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 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0.50357 0.22609 0.50810 0.23645 0.50805 0.23602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.224055 -0.211217 -0.227386 -0.189239 -0.372781 -0.276757 0.221817 0.155404 -0.671882 0.216616 -0.594416 0.287037 0.257603 0.257499 0.221774 0.368264 0.270347 0.255447 0.255925 0.00000 -1.21522741e-01 2.90770159e-01 -2.10298475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3089 0.7391 -0.5345 0.9630 -69.0976 -72.8503 -63.7889 0.7413 -3.6467 -2.8578 -0.5187 -4.2714 4.7901 0.7413 -3.6467 -2.8578 -13.4929 -34.2377 -21.3469 -6.3660 39.9774 -5.4283 0.8866 -2.7480 -19.6949 10.9976 -1139.6948 -819.4463 -164.2247 30.6149 -94.9547 41.6751 -54.0136 -60.3837 -41.9313 -361.4537 -215.9785 -175.0358 -13.4639 -37.3157 9.6480 0 -567.9759215 6.119E-9 4.578E-5 -0.385638,-3.1756479,3.5612859,0.5511467,-2.7112285,-2.1247199 C01 [X(C6H8N2O3)] -0.1215227 0.2907702 -0.2102985 @ 0.000000240 0.000020832 0.000015743 0.000007227 0.000011423 -0.000001277 -0.000084026 -0.000075167 -0.000038460 -0.000006827 -0.000126187 -0.000054144 -0.000046983 -0.000024557 0.000012283 0.000073446 0.000071339 -0.000071224 0.000030832 -0.000008978 0.000002791 -0.000012310 -0.000013978 0.000010675 -0.000050678 -0.000024664 0.000054031 0.000140619 0.000158887 0.000076941 -0.000059709 0.000036793 0.000024800 -0.000021166 -0.000010939 0.000011518 0.000004283 -0.000001066 -0.000020004 -0.000001967 0.000008376 -0.000011521 -0.000006247 0.000001134 0.000000924 0.000004465 0.000012227 0.000014373 0.000003075 -0.000011682 -0.000012890 0.000015690 -0.000007173 -0.000012863 0.000010035 -0.000016620 -0.000001696 148.07580000000002 AuxInfo=1/0/N:9,11,6,8,7,10,5,4,2,1,3/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:19O1O1O1NNCC3C3CC3CHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s3s4s5;s4;s6;s9;s9;s9;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000151461 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:9,11,6,8,7,10,5,4,2,1,3/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:19O1O1O1NNCC3C3CC3CHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s3s4s5;s4;s6;s9;s9;s9;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17548.inp" -scrdir="/scratch/" chk=000151461-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 000151461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000207 0.000059 0.058377 0.021259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.734285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.1286051348 126 296 126 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 0 148.07580000000002 AuxInfo=1/0/N:9,11,6,8,7,10,5,4,2,1,3/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:19O1O1O1NNCC3C3CC3CHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s3s4s5;s4;s6;s9;s9;s9;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.845267 0.000000 4.675225 4.641959 0.000000 2.332454 4.152460 2.343366 0.000000 4.097118 2.317079 2.326702 2.396547 0.000000 2.429334 2.449498 4.201633 2.528018 2.481640 0.000000 1.259053 3.776045 3.651435 1.417431 2.839489 1.530580 0.000000 3.760691 1.257463 3.648921 2.897754 1.403122 1.524615 2.604207 0.000000 3.024251 3.052888 5.219551 3.569470 3.534218 1.562112 2.526745 2.523247 0.000000 3.642005 3.647609 1.256700 1.414302 1.410304 2.945852 2.506278 2.527043 4.026916 0.000000 2.802908 5.632644 2.758832 1.484106 3.739279 3.897107 2.503785 4.380032 4.789873 2.460809 0.000000 2.663630 2.704031 4.987721 3.264592 3.226838 1.106369 2.127036 2.128306 2.159571 3.748710 4.532424 0.000000 2.721486 4.045909 5.909295 3.959154 4.440510 2.187804 2.718216 3.473041 1.101750 4.717801 4.962634 2.475962 0.000000 4.013379 2.758849 5.909114 4.483971 3.938737 2.187838 3.477521 2.717044 1.101946 4.726646 5.794372 2.479438 1.801729 0.000000 3.416391 3.430829 4.928005 3.530456 3.498960 2.215417 2.828913 2.825127 1.104316 3.864996 4.655969 3.093211 1.793756 1.792955 0.000000 5.120215 2.526525 2.500356 3.303231 1.025672 3.413548 3.863601 2.082989 4.356485 2.063580 4.520183 4.083125 5.335202 4.598914 4.248470 0.000000 2.280286 6.104601 3.832709 2.093912 4.489734 4.036908 2.512607 4.857697 4.781552 3.362964 1.099124 4.540608 4.704951 5.840049 4.746660 5.370462 0.000000 3.530851 6.047483 2.754764 2.130868 4.059425 4.529532 3.215045 4.838256 5.631200 2.751907 1.101847 5.026149 5.846821 6.575761 5.588669 4.715890 1.806299 0.000000 3.587905 6.094059 2.714617 2.127792 4.070419 4.514743 3.238079 4.863069 5.187209 2.737675 1.101515 5.307211 5.412100 6.197507 4.817865 4.734827 1.809513 1.788919 0.000000 C6H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:9,11,6,8,7,10,5,4,2,1,3/CRV:4.3,5.3,6.3,9.1,10.1,11.1/rA:19O1O1O1NNCC3C3CC3CHHHHHHHH/rB:;;;;;s1s4s6;s2s5s6;s6;s3s4s5;s4;s6;s9;s9;s9;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.4805297 1.1021660 0.6783794 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= 3403 NPrTT= 17646 LenC2= 3263 LenP2D= 11803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.12D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.606726471769 -567.045443768142 0.561282703627 -567.608023447183 -0.562579679041 -567.974885845058 -0.366862397875 -567.974238194625 0.000647650432 -567.974418346313 -0.000180151688 -567.975852701047 -0.001434354734 -567.975891665556 -0.000038964509 -567.975895255226 -0.000003589671 -567.975914706662 -0.000019451436 -567.975914683150 0.000000023512 -567.975914806286 -0.000000123137 -567.975914866065 -0.000000059779 -567.975914873086 -0.000000007021 -567.975914873762 -0.000000000676 -567.975914873821 -0.000000000058 -567.975914873816 0.000000000005 -567.975914874 17 5.654761022386e+02 -2.584506575388e+03 8.229259531405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33066594. 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= 8001 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= 5.81D-15 1.67D-09 XBig12= 1.85D+02 9.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.11D+02 2.06D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.73D-01 9.32D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 4.16D-04 2.56D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.29D-07 3.82D-05. 7 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 1.13D-11 2.99D-07. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 1.05D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.655 -4.954 95.839 3.391 -2.661 53.390 203.043 -19.803 195.601 16.889 -14.931 85.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.799S Sat Sep 2 17:46:34 2017 -18.77985 -18.77743 -18.77718 -14.08558 -14.07744 -10.07371 -10.04638 -10.04429 -9.95946 -9.94491 -9.91802 -1.01797 -0.98971 -0.98756 -0.90313 -0.87397 -0.75890 -0.68048 -0.64813 -0.62182 -0.59528 -0.54352 -0.51454 -0.47028 -0.44639 -0.43151 -0.41193 -0.40853 -0.40022 -0.39398 -0.38750 -0.37056 -0.36854 -0.35025 -0.34882 -0.32730 -0.27168 -0.26817 -0.26126 -0.25673 -0.22876 -0.10097 -0.06536 -0.01396 0.04181 0.06810 0.07683 0.09265 0.10475 0.11677 0.12380 0.13519 0.14158 0.14395 0.15636 0.16095 0.16687 0.17500 0.20062 0.20903 0.21321 0.22905 0.25019 0.25774 0.27289 0.29412 0.29493 0.31175 0.32289 0.33568 0.34589 0.36576 0.37826 0.39312 0.41419 0.43613 0.44089 0.45636 0.46297 0.48220 0.48853 0.53048 0.54656 0.58121 0.59986 0.62851 0.68729 0.69564 0.74662 0.76251 0.76847 0.78984 0.80385 0.80741 0.82765 0.85831 0.87986 0.90517 0.90727 0.94296 0.95660 0.98794 1.06385 1.06955 1.08725 1.11359 1.12417 1.15390 1.19450 1.31292 1.36163 1.39561 1.63393 1.65623 1.68862 22.29846 22.38217 22.45134 22.53673 22.59082 22.61564 31.42131 31.45379 41.50743 41.51676 41.53682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.223971 -0.211243 -0.227400 -0.189192 -0.372814 -0.276590 0.221523 0.155411 -0.671870 0.216730 -0.594471 0.286990 0.257587 0.257493 0.221761 0.368282 0.270380 0.255465 0.255926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.223971 -0.211243 -0.227400 -0.189192 -0.004533 0.010401 0.221523 0.155411 0.064972 0.216730 0.187301 0.00000 1.92803248e-01 2.34190417e-01 2.26867531e-01 1.07655031e+02 -4.95443602e+00 9.58389655e+01 3.39107585e+00 -2.66110017e+00 5.33897032e+01 -14.6267 -5.0004 -0.0006 0.0003 0.0005 6.8652 29.8183 86.4632 91.0454 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 29.7698 86.4611 90.9685 153.0260 218.2143 224.4362 250.9746 304.4580 327.1270 357.6877 383.9962 434.0461 476.5049 584.7850 618.4237 670.0098 703.5768 708.7069 749.0072 779.9942 859.9366 926.2954 1003.4908 1052.5026 1059.0025 1130.8421 1132.8044 1173.3529 1249.3319 1261.9284 1286.7414 1328.0309 1355.0406 1375.9704 1387.9074 1432.0761 1472.9674 1476.3699 1479.5017 1480.3957 1600.7824 1651.5926 1660.0727 3002.2925 3019.5050 3026.5850 3106.2844 3113.9978 3124.6574 3147.1933 3517.8373 4.3625 4.7593 1.0247 10.1136 1.6731 1.7854 2.5686 4.3164 3.4385 10.9481 8.0827 9.8664 7.1053 9.0516 4.1684 2.7887 5.6780 7.4725 3.4498 1.7370 2.4407 2.4652 1.9827 1.9164 2.4157 1.3691 3.3021 2.6317 1.2815 4.3271 1.4637 3.4792 5.0402 1.5508 1.4372 1.3049 1.0487 1.0610 1.0600 1.0627 10.3791 5.6662 9.4538 1.0349 1.0330 1.0819 1.1005 1.1027 1.1024 1.1024 1.0768 0.0023 0.0210 0.0050 0.1395 0.0469 0.0530 0.0953 0.2357 0.2168 0.8253 0.7022 1.0952 0.9505 1.8238 0.9393 0.7376 1.6560 2.2113 1.1403 0.6226 1.0634 1.2463 1.1763 1.2508 1.5962 1.0316 2.4966 2.1348 1.1785 4.0599 1.4279 3.6153 5.4525 1.7299 1.6312 1.5768 1.3406 1.3626 1.3671 1.3722 15.6702 9.1065 15.3501 5.4959 5.5490 5.8389 6.2564 6.3003 6.3418 6.4335 7.8511 3.7146 1.7021 0.0633 12.0042 0.0642 0.2836 1.9774 6.7955 4.4542 26.8572 30.8970 8.0693 18.6696 0.8519 9.4767 13.3729 2.0319 0.9574 3.2779 123.1928 1.5541 1.0462 38.3101 5.9885 3.1648 0.3905 3.3131 61.7951 13.4963 117.4505 7.4872 232.7131 182.1646 8.1897 44.3277 146.4065 22.5709 17.4682 14.1994 11.8678 426.0118 462.2689 80.5764 15.1155 18.6977 1.3071 15.9951 13.6450 4.7100 0.4942 62.8217 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 0.01 0.20 0.00 -0.02 0.21 0.04 -0.03 -0.15 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.02 -0.02 -0.06 0.02 0.00 0.08 0.01 -0.02 0.08 -0.18 0.14 -0.28 0.03 -0.02 -0.06 0.02 -0.02 0.01 0.16 -0.14 -0.18 -0.17 0.13 -0.42 -0.17 0.12 -0.41 -0.34 0.27 -0.17 0.02 -0.02 0.02 0.02 -0.01 0.03 0.02 0.00 0.00 0.02 -0.03 0.00 0.01 -0.04 -0.22 -0.04 0.00 0.18 0.02 -0.01 -0.15 -0.02 0.01 0.11 0.02 -0.02 -0.16 0.00 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