Gaussian 09 GINC-KIMIK2063 CBGUSER 000254722 EM64L-G09RevD.01 13-Feb-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 232.15069999999992 0 1 AuxInfo=1/0/N:13,14,8,9,15,16,11,12,10,6,17,7,18,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1;s6;s6;s5;s7;s7;s10s11;s10s12;s8;s9;s2s15s16;s1s3s4;s8;s9;s4;s11;s12;s13;s14;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11319.inp" -scrdir="/scratch/" chk=000254722.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 000254722 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 7 18 17 30 18 6 18 21 10 28 29 8 9 11 12 15 19 16 20 13 14 13 22 14 23 24 25 17 26 17 27 1.4102 1.4024 1.3763 0.9874 1.207 1.4341 1.3951 1.0239 1.4148 1.0098 1.0098 1.4071 1.4115 1.3989 1.3989 1.3963 1.0889 1.3883 1.0975 1.4145 1.4145 1.392 1.0889 1.392 1.0889 1.0874 1.0874 1.4002 1.0859 1.4074 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 17 6 6 18 10 10 28 4 4 8 1 1 11 6 6 15 6 6 16 5 5 13 7 7 13 7 7 14 10 10 11 10 10 12 8 8 17 9 9 17 2 2 15 1 1 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 30 18 21 21 28 29 29 8 9 9 11 12 12 15 19 19 16 20 20 13 14 14 13 22 22 14 23 23 11 24 24 12 25 25 17 26 26 17 27 27 15 16 16 3 4 4 117.058 111.9885 124.4669 117.5914 117.9417 116.3646 116.3645 112.076 117.3073 121.9755 120.7171 118.3685 118.3814 123.0607 119.8344 120.875 119.2906 119.739 120.3523 119.9087 119.7214 119.7217 120.4324 118.3828 120.301 121.316 118.3828 120.3017 121.3153 119.8674 120.2935 119.8376 119.8674 120.2937 119.8374 118.7 120.1726 121.1274 118.9095 121.5056 119.5849 122.8461 115.0538 122.1001 124.3525 105.6488 129.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 18 18 7 7 30 30 18 18 21 21 6 6 21 21 28 28 29 29 4 4 9 9 4 4 8 8 1 1 12 12 1 1 11 11 6 6 19 19 6 6 20 20 5 5 14 14 5 5 13 13 7 7 22 22 7 7 23 23 8 8 26 26 9 9 27 27 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 7 7 18 18 17 17 6 6 6 6 18 18 18 18 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 11 12 3 4 15 16 8 9 8 9 1 3 1 3 13 14 13 14 15 19 15 19 16 20 16 20 13 22 13 22 14 23 14 23 17 26 17 26 17 27 17 27 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 2 16 2 16 2 15 2 15 92.4964 -92.3497 0.0263 179.9876 0.0127 -179.9889 179.9803 -0.0218 -0.0068 179.9911 -179.9661 -0.0078 0.021 179.9792 -24.2488 159.7907 -159.7947 24.2448 179.9974 -0.0023 -0.0005 179.9998 -179.9975 0.0023 0.0004 -179.9999 173.9858 -5.8331 -0.9262 179.2549 -173.9863 5.8358 0.9251 -179.2528 0.0003 179.9998 180.0 -0.0005 0.0 -179.9999 -179.9998 0.0003 -175.7423 3.8116 0.189 179.7429 175.7411 -3.8126 -0.1902 -179.7439 0.3482 -179.2077 -179.8349 0.6092 -0.3459 179.2098 179.8338 -0.6104 179.9985 0.0001 -0.001 -179.9994 -179.9987 -0.0003 0.0012 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7245 LenP2D= 23727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00569 0.01240 0.01493 0.01496 0.01557 0.01661 0.01749 0.01757 0.01776 0.01923 0.01980 0.02005 0.02027 0.02030 0.02032 0.02059 0.02062 0.02063 0.02099 0.02104 0.02112 0.02114 0.02131 0.02152 0.02153 0.02157 0.06916 0.15782 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16037 0.16041 0.16434 0.22001 0.22022 0.22946 0.23027 0.23222 0.23723 0.24336 0.24940 0.24998 0.25000 0.25014 0.25354 0.26108 0.33089 0.34848 0.34890 0.34937 0.34987 0.35020 0.35114 0.35160 0.35392 0.39706 0.40939 0.41371 0.41475 0.41947 0.43636 0.43989 0.44206 0.44385 0.44555 0.44880 0.45060 0.45687 0.45741 0.46004 0.46119 0.46954 0.47313 0.48846 0.49900 0.50257 0.53298 0.96247 RFO step: Lambda=-3.06013656D-06. 1 2 3 0.00210480 0.00000238 0.00000000 0.00019770 0.00019770 0.00019770 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.71134 2.70335 2.66306 1.86922 2.36367 2.69089 2.61110 1.93217 2.63855 1.91803 1.91803 2.67949 2.68644 2.66044 2.66047 2.66349 2.07296 2.65919 2.06363 2.69532 2.69534 2.66057 2.06868 2.66053 2.06868 2.07208 2.07208 2.67372 2.07360 2.66956 2.06710 2.05287 1.93322 2.22961 2.05219 2.00139 2.10949 2.10948 2.06344 2.05378 2.14563 2.08378 2.08628 2.08672 2.10847 2.10550 2.09502 2.08267 2.09189 2.08608 2.10522 2.10651 2.10649 2.07019 2.08903 2.08954 2.10461 2.08901 2.08962 2.10455 2.10482 2.09001 2.08835 2.10485 2.08999 2.08835 2.08799 2.08879 2.10641 2.10286 2.10548 2.07485 2.14781 2.04101 2.09436 2.18009 1.85634 2.24676 1.60655 -1.59739 0.00073 3.14120 0.00000 -3.14159 3.14152 -0.00011 -0.00007 3.14148 -3.14100 -0.00060 0.00058 3.14099 -0.02287 3.12161 -3.12137 0.02312 3.14155 -0.00004 0.00000 3.14159 -3.14154 0.00002 0.00001 3.14157 3.07700 -0.06538 -0.00145 3.13935 -3.07704 0.06549 0.00139 -3.13926 0.00000 3.14159 3.14159 0.00000 0.00000 3.14158 -3.14157 0.00001 -3.14100 0.00246 -0.00224 3.14121 3.14094 -0.00251 0.00218 -3.14126 0.00189 -3.14156 -3.13891 0.00082 -0.00177 -3.14151 3.13888 -0.00087 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 0.00001 0.00007 -0.00014 -0.00006 -0.00074 -0.00004 0.00029 -0.00012 0.00037 0.00029 0.00029 0.00008 -0.00007 0.00016 0.00016 0.00026 0.00006 0.00016 -0.00001 -0.00007 -0.00006 0.00024 0.00004 0.00023 0.00004 0.00006 0.00006 0.00010 0.00011 0.00031 0.00003 0.00041 0.00018 -0.00019 0.00007 0.00012 -0.00001 -0.00001 0.00002 0.00010 -0.00013 0.00002 0.00003 0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00007 -0.00007 0.00015 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00005 0.00000 -0.00005 0.00010 0.00003 -0.00013 0.00013 0.00005 -0.00018 0.00024 0.00007 -0.00030 0.00001 0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00059 -0.00024 -0.00118 0.00055 0.00062 -0.00023 0.00155 0.00069 0.00069 -0.00008 -0.00012 0.00019 0.00019 0.00056 0.00006 0.00026 0.00003 -0.00005 -0.00005 0.00043 -0.00001 0.00043 -0.00001 0.00004 0.00004 0.00010 -0.00001 0.00057 -0.00008 0.00138 0.00094 -0.00098 -0.00002 0.00100 -0.00114 -0.00114 -0.00183 0.00006 -0.00027 0.00021 -0.00002 -0.00002 0.00002 -0.00015 0.00005 0.00009 0.00006 0.00013 -0.00019 -0.00012 -0.00012 0.00022 -0.00004 -0.00029 0.00032 -0.00004 -0.00028 0.00032 -0.00008 -0.00020 0.00028 -0.00008 -0.00020 0.00028 0.00007 0.00019 -0.00026 -0.00010 0.00040 -0.00031 0.00031 -0.00021 -0.00010 0.00106 -0.00048 -0.00054 0.00039 -0.00011 -0.00035 0.00053 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00053 0.00039 -0.00048 0.00044 -0.00005 0.00013 -0.00012 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00085 -0.00103 -0.00034 -0.00051 0.00085 0.00103 0.00034 0.00052 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00068 0.00025 0.00050 -0.00043 -0.00068 -0.00025 -0.00051 0.00004 -0.00022 0.00022 -0.00004 -0.00004 0.00022 -0.00022 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00021 -0.00003 0.00006 -0.00006 -0.00034 0.00035 -0.00011 -0.00022 0.00015 0.00015 0.00016 -0.00003 0.00020 0.00021 0.00002 0.00010 0.00001 -0.00013 -0.00024 -0.00023 0.00004 0.00011 0.00004 0.00011 0.00011 0.00011 0.00007 0.00033 0.00025 0.00015 0.00056 0.00036 0.00037 0.00005 -0.00042 -0.00021 -0.00021 0.00046 0.00004 0.00014 -0.00018 -0.00001 0.00008 -0.00004 0.00020 0.00012 -0.00032 -0.00017 0.00034 -0.00017 -0.00028 -0.00028 0.00056 0.00003 -0.00010 0.00007 0.00003 -0.00009 0.00006 -0.00029 0.00023 0.00006 -0.00029 0.00023 0.00006 0.00018 -0.00013 -0.00005 0.00056 0.00000 -0.00056 0.00031 0.00028 -0.00059 -0.00005 0.00050 -0.00045 0.00057 0.00122 0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00007 -0.00007 -0.00011 -0.00009 -0.00004 -0.00005 0.00000 0.00093 0.00029 -0.00030 -0.00094 -0.00005 -0.00003 -0.00001 0.00001 0.00005 0.00004 0.00000 0.00000 0.00059 0.00050 -0.00007 -0.00015 -0.00059 -0.00049 0.00007 0.00017 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00033 -0.00015 0.00030 0.00047 0.00032 0.00015 -0.00030 -0.00048 -0.00011 -0.00029 -0.00003 -0.00020 0.00012 0.00030 0.00002 0.00020 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00011 -0.00063 -0.00018 -0.00124 0.00021 0.00098 -0.00034 0.00133 0.00083 0.00083 0.00009 -0.00015 0.00040 0.00041 0.00058 0.00015 0.00027 -0.00010 -0.00029 -0.00029 0.00047 0.00010 0.00047 0.00010 0.00014 0.00015 0.00017 0.00032 0.00081 0.00007 0.00194 0.00129 -0.00061 0.00003 0.00058 0.00002 0.00002 0.00000 0.00010 -0.00012 0.00003 -0.00003 0.00006 -0.00002 0.00006 0.00017 -0.00023 -0.00010 0.00046 -0.00036 -0.00040 -0.00039 0.00079 0.00000 -0.00038 0.00039 -0.00001 -0.00037 0.00037 -0.00038 0.00003 0.00034 -0.00038 0.00003 0.00034 0.00025 0.00006 -0.00031 0.00046 0.00040 -0.00086 0.00062 0.00007 -0.00069 0.00099 0.00001 -0.00101 0.00097 0.00111 -0.00033 0.00060 0.00001 0.00001 -0.00001 -0.00005 -0.00010 -0.00014 -0.00062 0.00035 -0.00053 0.00044 0.00085 0.00040 -0.00040 -0.00086 -0.00004 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00027 -0.00053 -0.00041 -0.00067 0.00027 0.00054 0.00041 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00053 0.00054 0.00098 -0.00010 -0.00053 -0.00055 -0.00098 -0.00007 -0.00051 0.00019 -0.00024 0.00008 0.00051 -0.00020 0.00023 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.71117 2.70323 2.66243 1.86903 2.36243 2.69109 2.61208 1.93183 2.63988 1.91887 1.91887 2.67958 2.68628 2.66084 2.66088 2.66407 2.07312 2.65946 2.06353 2.69503 2.69506 2.66104 2.06877 2.66100 2.06877 2.07223 2.07223 2.67389 2.07392 2.67037 2.06717 2.05480 1.93451 2.22900 2.05222 2.00197 2.10951 2.10950 2.06344 2.05388 2.14551 2.08380 2.08625 2.08679 2.10844 2.10556 2.09519 2.08244 2.09178 2.08654 2.10486 2.10611 2.10610 2.07097 2.08903 2.08916 2.10500 2.08901 2.08925 2.10493 2.10445 2.09004 2.08869 2.10447 2.09002 2.08869 2.08824 2.08885 2.10609 2.10332 2.10588 2.07399 2.14843 2.04108 2.09367 2.18108 1.85635 2.24575 1.60751 -1.59628 0.00040 -3.14139 0.00001 -3.14158 3.14151 -0.00016 -0.00017 3.14135 3.14156 -0.00025 0.00005 3.14143 -0.02202 3.12201 -3.12177 0.02226 3.14151 -0.00007 -0.00001 -3.14159 -3.14150 0.00006 0.00001 3.14157 3.07674 -0.06591 -0.00186 3.13868 -3.07678 0.06603 0.00180 -3.13858 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14157 -3.14157 0.00001 -3.14090 0.00299 -0.00169 -3.14100 3.14084 -0.00304 0.00163 3.14094 0.00181 3.14112 -3.13872 0.00058 -0.00169 -3.14100 3.13868 -0.00063 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000118 0.007438 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.384199e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 7 18 17 30 18 6 18 21 10 28 29 8 9 11 12 15 19 16 20 13 14 13 22 14 23 24 25 17 26 17 27 1.4348 1.4305 1.4092 0.9891 1.2508 1.424 1.3817 1.0225 1.3963 1.015 1.015 1.4179 1.4216 1.4078 1.4079 1.4095 1.097 1.4072 1.092 1.4263 1.4263 1.4079 1.0947 1.4079 1.0947 1.0965 1.0965 1.4149 1.0973 1.4127 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 17 6 6 18 10 10 28 4 4 8 1 1 11 6 6 15 6 6 16 5 5 13 7 7 13 7 7 14 10 10 11 10 10 12 8 8 17 9 9 17 2 2 15 1 1 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 30 18 21 21 28 29 29 8 9 9 11 12 12 15 19 19 16 20 20 13 14 14 13 22 22 14 23 23 11 24 24 12 25 25 17 26 26 17 27 27 15 16 16 3 4 4 117.6207 110.7651 127.747 117.5817 114.6713 120.8646 120.8642 118.2266 117.6728 122.9355 119.3917 119.5352 119.5605 120.8061 120.6362 120.0356 119.3282 119.8564 119.5233 120.6203 120.694 120.6928 118.613 119.6927 119.722 120.5853 119.6916 119.7265 120.5819 120.5975 119.7488 119.6536 120.599 119.7474 119.6535 119.6329 119.6789 120.6881 120.4848 120.6349 118.8803 123.0605 116.9414 119.998 124.9099 106.3603 128.7298 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 18 18 7 7 30 30 18 18 21 21 6 6 21 21 28 28 29 29 4 4 9 9 4 4 8 8 1 1 12 12 1 1 11 11 6 6 19 19 6 6 20 20 5 5 14 14 5 5 13 13 7 7 22 22 7 7 23 23 8 8 26 26 9 9 27 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 7 7 18 18 17 17 6 6 6 6 18 18 18 18 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 11 12 3 4 15 16 8 9 8 9 1 3 1 3 13 14 13 14 15 19 15 19 16 20 16 20 13 22 13 22 14 23 14 23 17 26 17 26 17 27 17 27 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 2 16 2 16 2 15 2 92.0483 -91.5238 0.0418 -180.0228 0.0003 -179.9998 179.9958 -0.0065 -0.0039 179.9938 180.0337 -0.0342 0.0335 179.9656 -1.3106 178.8553 -178.8413 1.3246 179.9975 -0.0025 -0.0003 -180.0002 -179.9972 0.0013 0.0004 179.9989 176.2992 -3.746 -0.0831 179.8717 -176.3017 3.752 0.0797 -179.8665 -0.0001 -180.0001 179.9999 -0.0001 -0.0002 179.9993 -179.9987 0.0008 -179.9659 0.1408 -0.1283 -180.0216 179.9625 -0.1436 0.1249 180.0189 0.1082 180.0017 -179.8462 0.0473 -0.1015 -179.9956 179.8444 -0.0497 -179.9998 0.0003 0.0002 -179.9997 179.9999 -0.0001 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,15,16,11,12,10,6,17,7,18,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1;s6;s6;s5;s7;s7;s10s11;s10s12;s8;s9;s2s15s16;s1s3s4;s8;s9;s4;s11;s12;s13;s14;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.731978 0.000000 2.309497 6.497517 0.000000 2.228971 5.576788 2.359581 0.000000 5.577702 12.757850 6.267150 7.699510 0.000000 3.618958 4.142846 2.993602 1.434119 8.932494 0.000000 1.410229 8.880694 2.737287 3.551517 4.174129 4.862651 0.000000 4.626663 3.688689 4.379352 2.426519 10.124513 1.407063 5.976328 0.000000 4.327419 3.625502 2.873302 2.488527 9.132872 1.411457 5.332664 2.449683 0.000000 4.167908 11.400077 4.934439 6.285550 1.414815 7.529712 2.761428 8.711090 7.780534 0.000000 2.412521 9.553955 3.413673 4.383571 3.717063 5.632523 1.398878 6.747074 6.022512 2.428940 0.000000 2.412684 9.551737 3.411328 4.382923 3.717065 5.631161 1.398878 6.745972 6.020452 2.428940 2.459422 0.000000 3.676774 10.817147 4.484587 5.720422 2.446835 6.952913 2.397055 8.106987 7.240104 1.414527 1.392017 2.824263 0.000000 3.676882 10.815184 4.482794 5.719925 2.446838 6.951807 2.397055 8.106069 7.238385 1.414526 2.824263 1.392018 2.455352 0.000000 5.941695 2.438311 5.354444 3.713988 11.352493 2.425785 7.249787 1.396327 2.822701 9.946264 7.990948 7.989461 9.337462 9.336187 0.000000 5.703103 2.348476 4.201202 3.747372 10.467305 2.421453 6.719454 2.818830 1.388253 9.132010 7.379665 7.377382 8.585504 8.583535 2.456753 0.000000 6.369448 1.376309 5.260380 4.202075 11.486915 2.768764 7.546129 2.405868 2.407672 10.112786 8.244457 8.242452 9.528274 9.526534 1.400226 1.407351 0.000000 1.402384 6.482716 1.206987 1.395059 6.429473 2.503473 2.398893 3.740847 2.971447 5.026314 3.250867 3.249830 4.511717 4.510966 4.923814 4.358273 5.147775 0.000000 4.623671 4.580498 4.902608 2.645685 10.201070 2.176729 6.028551 1.088934 3.439946 8.789810 6.807656 6.807097 8.180140 8.179677 2.150184 3.907763 3.392802 4.040738 0.000000 4.064507 4.503778 2.142936 2.738796 8.362674 2.182299 4.826004 3.443796 1.097546 7.058620 5.456486 5.454182 6.566538 6.564615 3.920227 2.156691 3.407308 2.664012 4.348052 0.000000 2.296795 6.107417 3.220504 1.023881 7.868229 2.113106 3.707017 2.576759 3.388681 6.461756 4.541587 4.541759 5.889760 5.889894 3.969473 4.533271 4.741520 2.081614 2.351069 3.751271 0.000000 2.637845 9.223993 3.531288 4.241849 4.610068 5.407172 2.163266 6.448774 5.827948 3.426489 1.088923 3.437213 2.167755 3.912833 7.657982 7.133836 7.934839 3.294187 6.501075 5.347959 4.379942 0.000000 2.638120 9.219954 3.527292 4.240681 4.610064 5.404682 2.163274 6.446757 5.824202 3.426484 3.437219 1.088923 3.912833 2.167748 7.655260 7.129679 7.931177 3.292390 6.500062 5.343817 4.380271 4.321626 0.000000 4.557409 11.460996 5.262306 6.499971 2.681149 7.687352 3.387573 8.824104 7.937787 2.176034 2.150908 3.911637 1.087404 3.440826 10.028131 9.247827 10.197144 5.332680 8.898612 7.254104 6.664671 2.499077 5.000229 0.000000 4.557561 11.457712 5.259596 6.499194 2.681157 7.685577 3.387573 8.822610 7.935007 2.176035 3.911638 2.150907 3.440827 1.087404 10.026028 9.244586 10.194264 5.331551 8.897858 7.251017 6.664879 5.000229 2.499063 4.340249 0.000000 6.781139 2.717538 6.387040 4.582365 12.276243 3.412273 8.133174 2.157103 3.908586 10.863827 8.875821 8.874499 10.241345 10.240199 1.085902 3.441352 2.170679 5.869979 2.474883 5.006119 4.657594 8.511687 8.509272 10.924073 10.922169 0.000000 6.434487 2.545810 4.647783 4.649945 10.828782 3.421485 7.312624 3.908104 2.166966 9.548126 7.914356 7.911758 9.034336 9.032052 3.433076 1.089686 2.163872 5.044313 4.996994 2.505060 5.508930 7.692339 7.687631 9.661321 9.657535 4.327423 0.000000 6.115330 13.134216 6.662712 8.187832 1.009813 9.382841 4.723350 10.598032 9.519783 2.071313 4.001408 4.486758 2.622558 3.315224 11.799764 10.831141 11.885527 6.898627 10.708529 8.713923 8.395244 4.734490 5.445584 2.448450 3.642138 12.738424 11.146510 0.000000 6.115372 13.133130 6.661906 8.187599 1.009813 9.382291 4.723350 10.597557 9.518909 2.071313 4.486761 4.001404 3.315231 2.622550 11.799084 10.830096 11.884591 6.898300 10.708287 8.712956 8.395305 5.445596 4.734474 3.642146 2.448437 12.737800 11.145272 1.675094 0.000000 8.260876 0.987400 7.231440 6.051634 13.454676 4.642274 9.481694 3.901422 4.371183 12.076377 10.172953 10.170955 11.474260 11.472485 2.519010 3.206744 1.971506 7.088931 4.623343 5.330007 6.446338 9.813646 9.810008 12.122131 12.119154 2.376120 3.522782 13.852089 13.851101 0.000000 1.8965557 0.1342391 0.1314149 -10.04674 -9.96110 -9.94943 -9.94860 -9.94734 -9.91092 -9.90869 -9.90415 -9.90413 -9.90085 -9.90083 -9.89847 -9.89756 -1.02897 -0.97795 -0.95206 -0.86769 -0.84412 -0.77886 -0.76657 -0.68947 -0.68535 -0.68532 -0.65594 -0.59851 -0.57385 -0.56582 -0.55049 -0.52886 -0.50699 -0.49210 -0.47435 -0.47147 -0.46628 -0.41935 -0.41838 -0.41187 -0.39687 -0.39329 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5.023243 4.672231 8.603984 8.599078 11.023592 11.019654 0.000000 6.551048 2.596691 4.770847 4.672001 11.008099 3.444982 7.487797 3.911782 2.178395 9.783042 8.116398 8.108610 9.249832 9.242927 3.432215 1.093861 2.164451 5.140754 5.008693 2.520795 5.525677 7.898936 7.884779 9.872467 9.860960 4.342074 0.000000 6.242616 13.489466 6.847489 8.335068 1.014980 9.562961 4.827534 10.756197 9.793963 2.105657 4.068335 4.562500 2.668875 3.375820 12.003895 11.146804 12.180212 7.060102 10.807370 9.030332 8.480668 4.789817 5.521515 2.478281 3.706493 12.920803 11.501895 0.000000 6.242684 13.486357 6.844502 8.334112 1.014980 9.561205 4.827512 10.754995 9.790998 2.105654 4.562490 4.068299 3.375817 2.668854 12.002138 11.143470 12.177481 7.058717 10.807046 9.026788 8.480762 5.521547 4.789717 3.706527 2.478224 12.919414 11.497844 1.742080 0.000000 8.355693 0.989147 7.380123 6.110023 13.631432 4.713460 9.626899 3.942663 4.430845 12.291948 10.348248 10.343230 11.666292 11.661789 2.545175 3.245121 1.988151 7.191203 4.663610 5.387382 6.494556 9.994795 9.985642 12.312070 12.304493 2.395400 3.568058 14.157102 14.154394 0.000000 1.8943981 0.1297095 0.1270512 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= 191 191 192 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7189 LenP2D= 23496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -836.362126990596 -836.328229274632 0.033897715964 -836.581032093065 -0.252802818433 -836.621715426351 -0.040683333286 -836.705391852877 -0.083676426526 -836.708864056674 -0.003472203797 -836.709219048419 -0.000354991744 -836.709272718105 -0.000053669686 -836.709278881928 -0.000006163823 -836.709327483140 -0.000048601212 -836.709327700218 -0.000000217078 -836.709327775011 -0.000000074792 -836.709327864992 -0.000000089981 -836.709327880888 -0.000000015896 -836.709327881502 -0.000000000614 -836.709327881520 -0.000000000019 -836.709327881537 -0.000000000017 -836.709327882 17 8.334586802670e+02 -4.302411321429e+03 1.458223123638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75372343e-01 -7.21960371e-01 1.40220542e-04 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001237449 -0.014976355 -0.000015148 0.025644729 0.007862248 -0.000000747 -0.002783221 0.065019690 -0.000067635 0.006510886 0.012858962 -0.000026624 0.009591206 0.003531034 -0.000013048 -0.017020245 -0.009759655 -0.000005859 0.002392024 -0.004326581 -0.000008604 -0.002924973 -0.002421833 -0.000001015 -0.013249439 0.009344621 -0.000013492 -0.016959759 0.000097513 0.000007945 0.003297242 -0.000975902 0.000502445 0.003306611 -0.000977805 -0.000497580 -0.004856050 0.002677067 -0.000862830 -0.004848083 0.002675641 0.000857064 -0.000508144 -0.000591640 0.000000448 0.004504745 -0.001903996 0.000005064 -0.002805212 0.005971056 -0.000004876 0.017180955 -0.066545437 0.000124288 -0.002387208 -0.004726703 0.000003224 0.002674314 -0.004292722 0.000005030 -0.003614350 0.003810999 -0.000003538 0.002119423 -0.001221130 -0.002447040 0.002119720 -0.001210128 0.002451122 -0.003831467 0.001117348 -0.004521147 -0.003825455 0.001136854 0.004521799 0.006051772 -0.004473733 0.000006016 0.001467999 0.001780683 -0.000001348 -0.004705026 0.000369472 -0.010992498 -0.004689219 0.000415818 0.010996844 0.000908775 -0.000265387 0.000001739 0.066545437 0.011485603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.719885891684 -836.720568464803 -0.000682573119 -836.720529998673 0.000038466130 -836.720574890711 -0.000044892038 -836.720601178533 -0.000026287822 -836.720600600541 0.000000577993 -836.720601644222 -0.000001043682 -836.720601656100 -0.000000011878 -836.720601729296 -0.000000073195 -836.720601730251 -0.000000000955 -836.720601730448 -0.000000000197 -836.720601730462 -0.000000000015 -836.720601730 12 8.327120480692e+02 -4.272522097933e+03 1.443775971085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799369 -18.791247 -18.749374 -14.045454 -14.008378 -10.047578 -9.966212 -9.954787 -9.952055 -9.950331 -9.916403 -9.914997 -9.905478 -9.905456 -9.904356 -9.903545 -9.901889 -9.901870 -1.006793 -0.967934 -0.932110 -0.872535 -0.841039 -0.775895 -0.759898 -0.688880 -0.683501 -0.677180 -0.655660 -0.598836 -0.572038 -0.561964 -0.548580 -0.528830 -0.503794 -0.490188 -0.477094 -0.477031 -0.468994 -0.417823 -0.412860 -0.408098 -0.398059 -0.390443 -0.388270 -0.382940 -0.374706 -0.366016 -0.356628 -0.356420 -0.342552 -0.328397 -0.324289 -0.317744 -0.306982 -0.298901 -0.265607 -0.252919 -0.251113 -0.230976 -0.228671 -0.224074 -0.180293 -0.170653 -0.042507 -0.037424 -0.034200 -0.016241 0.011906 0.031385 0.053023 0.062961 0.072794 0.089361 0.096042 0.104764 0.107636 0.117635 0.140165 0.142449 0.152774 0.155033 0.160863 0.161272 0.162508 0.172924 0.185227 0.191006 0.223562 0.223758 0.225549 0.243752 0.258501 0.265610 0.274565 0.276144 0.282903 0.285022 0.294707 0.301984 0.308222 0.318450 0.330333 0.331774 0.335327 0.336216 0.352223 0.355243 0.355383 0.367258 0.371085 0.374475 0.383415 0.393807 0.394549 0.401016 0.404241 0.408352 0.413677 0.426537 0.433042 0.435375 0.440690 0.446321 0.448925 0.457957 0.478511 0.480198 0.491980 0.492732 0.512197 0.513292 0.531687 0.558787 0.591703 0.604790 0.613863 0.623773 0.629864 0.641153 0.654034 0.655307 0.660075 0.678060 0.695248 0.705571 0.720370 0.721287 0.744410 0.757593 0.787260 0.802139 0.830201 0.844973 0.866503 0.891635 0.896697 0.901867 0.916349 0.934107 0.937121 0.956923 0.962134 0.973611 0.991019 1.008466 1.011497 1.045042 1.050119 1.059833 1.128615 1.142442 1.172312 1.179439 1.190076 1.236903 1.275062 1.333663 1.351771 1.398045 1.425560 1.462990 1.479735 1.705750 1.727376 1.764238 22.256462 22.307173 22.383087 22.521868 22.526871 22.570947 22.578742 22.620405 22.626841 22.692478 22.693414 22.768659 22.774385 31.491927 31.494539 41.520171 41.542825 41.554764 29.115822 29.117033 29.117132 22.044496 22.047134 15.959226 15.957414 15.957174 15.958138 15.957006 15.955040 15.955145 15.953794 15.955906 15.954640 15.954719 15.954479 15.956320 2.422226 2.581009 2.765088 2.048262 1.848014 1.599031 1.633220 1.759104 1.642437 1.603107 1.860190 1.797235 1.520631 1.404455 1.750624 1.693817 1.425038 1.550999 1.399109 1.369336 1.722870 1.563427 1.469026 1.881182 1.360920 1.549847 1.392735 1.258703 1.203768 1.770187 1.803002 1.306334 1.326215 1.739115 1.783602 1.552350 1.470097 1.864538 1.479634 2.222558 1.981702 1.144746 2.435452 1.146089 1.800704 1.583666 1.371434 1.831159 1.522478 1.680545 2.206451 1.491682 1.520905 1.360010 2.106742 1.393505 1.742966 1.191717 1.838735 1.804241 1.604209 1.649596 1.403080 1.236997 1.459377 1.349703 1.656102 1.687764 1.775875 2.214149 0.935988 1.844435 1.168713 1.770031 1.217859 1.402500 2.263334 1.685233 1.257097 1.572833 1.345996 1.356439 1.261786 1.439446 1.300554 1.607616 1.315615 1.384116 1.768168 2.005307 1.810352 1.804718 1.384127 1.675783 1.939521 1.534444 1.364798 1.878294 1.993622 1.893899 2.027710 2.250661 2.477621 2.086985 2.205806 2.325154 1.568026 2.239070 1.805510 2.167742 2.216275 1.717094 2.217035 2.012570 2.561677 2.260308 2.137109 2.359625 3.027025 2.751527 2.798800 2.826918 1.994399 2.230628 2.524897 2.398244 2.629810 2.595770 2.316591 2.306567 2.291593 2.560247 2.712996 2.803929 3.057095 2.526252 2.941995 2.760785 2.908884 3.157195 2.753818 2.708089 2.882956 2.935172 2.936899 2.992380 2.939069 2.693756 2.791172 3.006042 3.093886 2.815362 2.673812 2.525645 2.643741 2.470455 2.694466 3.099329 2.755625 2.647085 3.050904 3.454461 3.163904 3.099618 3.529373 5.042531 5.062033 5.388071 57.409508 57.407966 57.396394 57.406874 57.407992 57.407712 57.407638 57.392282 57.391431 57.396760 57.396648 57.382501 57.382293 80.071007 80.072606 105.845452 105.843681 105.843807 8.327120480692D+02 PT1475.200S 2018-02-14T00:03:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.350912 -0.427250 -0.210317 -0.482489 -0.641624 0.494725 0.412670 -0.427988 -0.303356 0.411078 -0.352880 -0.352718 -0.366748 -0.366775 -0.386743 -0.374681 0.298899 0.206278 0.228773 0.300458 0.328554 0.247962 0.247954 0.229295 0.229296 0.227102 0.257245 0.286738 0.286741 0.350717 0.00000 -10.04758 -9.96621 -9.95479 -9.95206 -9.95033 -9.91640 -9.91500 -9.90548 -9.90546 -9.90436 -9.90354 -9.90189 -9.90187 -1.00679 -0.96793 -0.93211 -0.87253 -0.84104 -0.77590 -0.75990 -0.68888 -0.68350 -0.67718 -0.65566 -0.59884 -0.57204 -0.56196 -0.54858 -0.52883 -0.50379 -0.49019 -0.47709 -0.47703 -0.46899 -0.41782 -0.41286 -0.40810 -0.39806 -0.39044 -0.38827 -0.38294 -0.37471 -0.36602 -0.35663 -0.35642 -0.34255 -0.32840 -0.32429 -0.31774 -0.30698 -0.29890 -0.26561 -0.25292 -0.25111 -0.23098 -0.22867 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85938 0.94121 0.90712 0.97239 1.16092 1.30411 0.19880 0.39745 0.49425 1.13231 0.85944 0.94870 0.90001 0.97785 1.15388 1.32083 0.22675 0.37877 0.53488 1.13253 0.85916 0.97590 0.85165 1.28676 1.02883 1.06686 0.41994 0.21805 0.39903 1.15907 0.83120 0.81972 0.73764 0.96194 0.99089 1.18719 0.11257 0.17968 0.47745 1.15902 0.83143 0.80933 0.75607 0.97720 1.20101 0.98007 0.23372 0.53271 0.21812 1.17436 0.81416 0.76245 0.30180 0.81239 0.93983 0.82795 -0.09989 -0.22978 0.20439 1.17438 0.81409 0.76579 0.31598 0.74097 0.85445 0.95094 -0.04118 0.16825 -0.14858 1.17434 0.81413 0.74717 0.54376 0.90866 0.92287 0.79481 0.10711 0.15033 0.26092 1.17435 0.81410 0.75128 0.55075 0.94510 0.91530 0.76443 0.07594 0.09088 0.23852 1.17444 0.81414 0.76956 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N C C C C C C C C C C C C C H H H H H H H H H H H H -0.367950 -0.433418 -0.238695 -0.457344 -0.698686 0.492350 0.404906 -0.424106 -0.320664 0.508626 -0.336012 -0.335402 -0.394204 -0.394316 -0.356448 -0.345686 0.279485 0.211236 0.223567 0.300376 0.330933 0.240407 0.240385 0.218170 0.218171 0.220356 0.252100 0.305372 0.305386 0.351107 0.00000 -7.87969825e-01 -1.11554911e+00 -5.46655530e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0028 -2.8354 -0.0014 3.4715 -58.1917 -104.7323 -99.7771 -21.6095 0.0076 0.0520 29.3753 -17.1652 -12.2101 -21.6095 0.0076 0.0520 -146.3614 -19.9984 0.0048 24.2798 -20.9392 -0.1399 -49.3044 -0.9249 0.0172 -0.2241 -6634.3987 -515.7974 -335.7492 -1029.0187 0.4462 17.2357 -0.6485 -0.6673 -0.4498 -1768.6193 -1583.7268 -166.7171 0.7891 -0.4887 -9.7492 0 -836.7206017 8.793E-9 1.91E-4 21.839812,-12.7619264,-9.0778855,-16.0661592,0.0056298,0.0386558 C01 [X(C13H12N2O3)] -0.7879698 -1.1155491 -0.0005467 @ -0.000043276 0.000155568 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0.000064802 -0.000261104 -0.000120762 0.000066667 0.000260545 0.000036266 0.000097615 -0.000000171 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,15,16,11,12,10,6,17,7,18,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1;s6;s6;s5;s7;s7;s10s11;s10s12;s8;s9;s2s15s16;s1s3s4;s8;s9;s4;s11;s12;s13;s14;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000254722 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:13,14,8,9,15,16,11,12,10,6,17,7,18,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1;s6;s6;s5;s7;s7;s10s11;s10s12;s8;s9;s2s15s16;s1s3s4;s8;s9;s4;s11;s12;s13;s14;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11880.inp" -scrdir="/scratch/" chk=000254722-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 000254722 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000831 0.000191 0.018935 0.005795 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.550787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.3135020817 204 480 204 64 64 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,15,16,11,12,10,6,17,7,18,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1;s6;s6;s5;s7;s7;s10s11;s10s12;s8;s9;s2s15s16;s1s3s4;s8;s9;s4;s11;s12;s13;s14;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.870192 0.000000 2.378863 6.674407 0.000000 2.251489 5.662827 2.374084 0.000000 5.660657 12.971366 6.308641 7.772609 0.000000 3.646826 4.239336 3.039721 1.423956 9.013413 0.000000 1.434779 9.071285 2.822254 3.594385 4.227546 4.922796 0.000000 4.635452 3.753294 4.433151 2.431780 10.204221 1.417926 6.017640 0.000000 4.418807 3.706907 2.967890 2.499960 9.267046 1.421601 5.467054 2.451532 0.000000 4.264604 11.657591 5.032500 6.385304 1.396263 7.645645 2.831284 8.817013 7.963994 0.000000 2.456037 9.773544 3.502622 4.447843 3.738333 5.716062 1.407844 6.814744 6.178641 2.461875 0.000000 2.456365 9.767726 3.494723 4.445466 3.738324 5.712110 1.407859 6.812203 6.172281 2.461885 2.448314 0.000000 3.743223 11.052186 4.567982 5.796125 2.452962 7.046596 2.434732 8.188617 7.403998 1.426304 1.407912 2.826299 0.000000 3.743415 11.046983 4.561858 5.794264 2.452956 7.043344 2.434714 8.186466 7.398630 1.426314 2.826272 1.407892 2.452994 0.000000 5.977774 2.482581 5.438673 3.734380 11.460380 2.456401 7.324221 1.409460 2.833972 10.085690 8.092713 8.089199 9.453216 9.450166 0.000000 5.805722 2.405314 4.322757 3.771402 10.631289 2.448035 6.874225 2.818061 1.407183 9.345550 7.560459 7.553798 8.778497 8.772698 2.448700 0.000000 6.468970 1.409230 5.391990 4.254453 11.652352 2.831600 7.691889 2.441408 2.448011 10.320496 8.417215 8.411867 9.713977 9.709288 1.414871 1.412672 0.000000 1.430549 6.620268 1.250799 1.381735 6.495333 2.519085 2.451168 3.753622 3.044399 5.126742 3.318630 3.314697 4.588893 4.586002 4.966103 4.447960 5.244206 0.000000 4.591846 4.645652 4.937351 2.646699 10.251316 2.184247 6.023771 1.096965 3.448062 8.855055 6.830035 6.829379 8.219314 8.218746 2.168993 3.915013 3.432567 4.026913 0.000000 4.183943 4.580983 2.250143 2.744870 8.517661 2.177951 4.995191 3.439381 1.092025 7.271024 5.644666 5.636987 6.761058 6.754578 3.925979 2.176715 3.440351 2.753696 4.348842 0.000000 2.255506 6.184379 3.215942 1.022459 7.914855 2.102691 3.690284 2.579664 3.396739 6.519187 4.552285 4.552590 5.919836 5.920050 3.985896 4.550267 4.787939 2.033231 2.347446 3.754900 0.000000 2.675437 9.448885 3.628219 4.312949 4.628666 5.499175 2.169927 6.524196 5.990484 3.456929 1.094698 3.435492 2.179222 3.920892 7.767229 7.320145 8.114105 3.365564 6.530692 5.539208 4.396940 0.000000 2.676044 9.438267 3.614721 4.308673 4.628610 5.491955 2.169987 6.519562 5.978899 3.456911 3.435519 1.094696 3.920917 2.179166 7.760805 7.307991 8.104323 3.358744 6.529558 5.525363 4.397582 4.331280 0.000000 4.623659 11.692794 5.337567 6.573427 2.694612 7.777869 3.427130 8.904272 8.095762 2.188312 2.170740 3.922786 1.096500 3.449469 10.141767 9.436282 10.379135 5.406199 8.938374 7.440647 6.696794 2.507438 5.017379 0.000000 4.623953 11.684057 5.328244 6.570524 2.694573 7.772643 3.427117 8.900772 8.087036 2.188304 3.922759 2.170720 3.449457 1.096499 10.136726 9.426690 10.371340 5.401844 8.937468 7.430174 6.697152 5.017352 2.507359 4.360583 0.000000 6.800998 2.753920 6.473238 4.604072 12.375310 3.446868 8.190082 2.173066 3.931252 10.989281 8.960970 8.958274 10.342090 10.339718 1.097303 3.447458 2.188758 5.906809 2.490085 5.023243 4.672232 8.603983 8.599078 11.023592 11.019654 0.000000 6.551047 2.596692 4.770848 4.672001 11.008099 3.444982 7.487797 3.911782 2.178395 9.783042 8.116398 8.108610 9.249831 9.242927 3.432215 1.093862 2.164451 5.140754 5.008694 2.520795 5.525678 7.898935 7.884779 9.872466 9.860960 4.342074 0.000000 6.242617 13.489467 6.847489 8.335068 1.014980 9.562961 4.827534 10.756197 9.793963 2.105657 4.068335 4.562500 2.668874 3.375820 12.003896 11.146804 12.180211 7.060102 10.807371 9.030332 8.480667 4.789816 5.521515 2.478281 3.706493 12.920803 11.501894 0.000000 6.242685 13.486356 6.844501 8.334111 1.014980 9.561205 4.827512 10.754995 9.790997 2.105653 4.562490 4.068299 3.375816 2.668854 12.002138 11.143470 12.177480 7.058717 10.807046 9.026787 8.480761 5.521546 4.789717 3.706527 2.478224 12.919413 11.497843 1.742080 0.000000 8.355692 0.989147 7.380123 6.110023 13.631432 4.713460 9.626900 3.942664 4.430846 12.291949 10.348248 10.343230 11.666292 11.661789 2.545174 3.245121 1.988152 7.191203 4.663610 5.387382 6.494556 9.994795 9.985642 12.312070 12.304493 2.395399 3.568059 14.157102 14.154394 0.000000 C13H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,15,16,11,12,10,6,17,7,18,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1;s6;s6;s5;s7;s7;s10s11;s10s12;s8;s9;s2s15s16;s1s3s4;s8;s9;s4;s11;s12;s13;s14;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8943984 0.1297095 0.1270512 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= 8778 NPrTT= 45564 LenC2= 7189 LenP2D= 23496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -836.376868782666 -836.273688488682 0.103180293984 -836.569273871051 -0.295585382369 -836.618030138208 -0.048756267157 -836.713401937196 -0.095371798987 -836.719910511102 -0.006508573907 -836.720484597585 -0.000574086483 -836.720566374282 -0.000081776697 -836.720579395936 -0.000013021654 -836.720594514320 -0.000015118384 -836.720594688665 -0.000000174346 -836.720594848356 -0.000000159690 -836.720594921666 -0.000000073311 -836.720594948064 -0.000000026398 -836.720594949544 -0.000000001480 -836.720594949593 -0.000000000049 -836.720594949609 -0.000000000016 -836.720594950 17 8.327120864304e+02 -4.272522214204e+03 1.443776030743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941049. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 5.76D+02 1.27D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.50D+02 3.41D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 5.92D-01 1.25D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 5.80D-04 2.87D-03. 72 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 1.07D-07 3.42D-05. 17 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 6.77D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.22D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.631 -16.648 125.673 -0.182 -0.094 109.430 472.260 -42.534 270.417 -0.463 -0.114 206.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.300S 2018-02-14T00:09:20.000+01:00 -18.79937 -18.79125 -18.74937 -14.04545 -14.00838 -10.04758 -9.96621 -9.95479 -9.95205 -9.95033 -9.91640 -9.91500 -9.90548 -9.90545 -9.90436 -9.90354 -9.90189 -9.90187 -1.00679 -0.96793 -0.93211 -0.87253 -0.84104 -0.77589 -0.75990 -0.68888 -0.68350 -0.67718 -0.65566 -0.59884 -0.57204 -0.56196 -0.54858 -0.52883 -0.50379 -0.49019 -0.47709 -0.47703 -0.46899 -0.41782 -0.41286 -0.40810 -0.39806 -0.39044 -0.38827 -0.38294 -0.37471 -0.36602 -0.35663 -0.35642 -0.34255 -0.32840 -0.32429 -0.31774 -0.30698 -0.29890 -0.26561 -0.25292 -0.25111 -0.23098 -0.22867 -0.22407 -0.18029 -0.17065 -0.04251 -0.03742 -0.03420 -0.01624 0.01191 0.03139 0.05302 0.06296 0.07280 0.08936 0.09604 0.10476 0.10764 0.11764 0.14017 0.14245 0.15277 0.15503 0.16086 0.16127 0.16251 0.17293 0.18523 0.19101 0.22356 0.22376 0.22555 0.24375 0.25851 0.26562 0.27457 0.27615 0.28291 0.28502 0.29471 0.30199 0.30822 0.31845 0.33033 0.33178 0.33533 0.33622 0.35222 0.35525 0.35538 0.36726 0.37109 0.37448 0.38342 0.39381 0.39455 0.40102 0.40424 0.40837 0.41368 0.42654 0.43304 0.43538 0.44069 0.44632 0.44892 0.45796 0.47851 0.48020 0.49198 0.49273 0.51220 0.51329 0.53169 0.55879 0.59170 0.60479 0.61386 0.62377 0.62986 0.64115 0.65403 0.65531 0.66008 0.67806 0.69525 0.70557 0.72037 0.72129 0.74441 0.75759 0.78726 0.80214 0.83020 0.84498 0.86651 0.89163 0.89670 0.90187 0.91635 0.93411 0.93712 0.95692 0.96213 0.97361 0.99102 1.00847 1.01150 1.04504 1.05012 1.05983 1.12862 1.14244 1.17231 1.17944 1.19008 1.23690 1.27506 1.33367 1.35177 1.39805 1.42556 1.46299 1.47974 1.70575 1.72737 1.76424 22.25646 22.30717 22.38309 22.52187 22.52687 22.57095 22.57874 22.62041 22.62684 22.69248 22.69342 22.76866 22.77439 31.49193 31.49454 41.52017 41.54283 41.55476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.367961 -0.433419 -0.238710 -0.457356 -0.698686 0.492373 0.404944 -0.424108 -0.320667 0.508623 -0.336035 -0.335408 -0.394210 -0.394314 -0.356453 -0.345688 0.279487 0.211262 0.223566 0.300373 0.330935 0.240406 0.240386 0.218173 0.218167 0.220356 0.252099 0.305372 0.305386 0.351107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.367961 -0.082312 -0.238710 -0.126421 -0.087928 0.492373 0.404944 -0.200542 -0.020294 0.508623 -0.095629 -0.095022 -0.176037 -0.176146 -0.136097 -0.093589 0.279487 0.211262 0.00000 7.81511538e-01 1.12005546e+00 7.56384068e-03 2.90630826e+02 -1.66484322e+01 1.25673057e+02 -1.81734849e-01 -9.37161544e-02 1.09429538e+02 -31.0579 -4.5410 -0.0009 -0.0004 -0.0003 2.6487 13.4317 26.0908 39.0575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.8522 25.3780 39.0203 56.8541 73.0102 117.6917 174.2346 180.7764 217.3036 306.4055 320.1228 334.2311 337.9275 352.8715 356.7470 366.4455 405.3203 411.3619 413.2542 415.8361 451.8253 504.4888 516.4660 560.3303 629.1518 633.6281 640.0297 670.6224 689.9737 710.7002 724.9876 728.6820 793.1364 793.6546 801.3243 824.4487 826.2893 846.3451 861.5753 909.8138 930.6337 940.8323 941.8535 976.7425 995.0381 1000.2519 1014.7990 1109.9389 1121.2735 1130.7434 1149.5906 1161.8910 1182.1165 1191.2495 1237.4501 1270.8574 1296.8409 1315.7068 1317.2471 1386.2320 1391.4917 1429.0251 1434.6248 1492.7110 1505.3208 1528.3046 1593.1150 1603.4361 1630.3687 1638.2385 1644.9430 1685.2876 3113.5326 3126.2216 3128.7682 3136.6364 3160.7340 3164.9106 3166.1479 3189.6435 3540.3539 3573.6708 3583.3431 3713.5712 4.1110 5.8774 6.1928 6.6492 6.2422 5.7474 5.8911 6.0571 7.6849 7.0246 4.2422 1.2773 1.1191 1.0410 5.8586 5.5368 4.1018 3.0417 2.8002 3.5604 8.2779 2.6877 2.3832 6.4367 6.8388 3.3840 1.7238 4.6363 4.5538 3.7908 5.6550 4.3639 5.8580 1.3969 1.2593 1.9624 5.5690 1.4604 5.6662 1.3702 1.6104 4.9660 1.3510 1.3087 2.8291 2.7543 1.4233 1.4054 1.1867 3.1713 1.4967 1.4479 1.1062 1.9144 1.9038 2.8190 1.3157 1.6855 2.2577 6.0784 5.4863 3.5522 3.5492 2.0890 2.9909 2.6776 7.4530 5.8340 2.5378 6.4419 1.6062 9.4340 1.0871 1.0891 1.0886 1.0972 1.0956 1.0965 1.0899 1.0961 1.0759 1.0449 1.0661 1.1040 0.0023 0.0022 0.0056 0.0127 0.0196 0.0469 0.1054 0.1166 0.2138 0.3886 0.2561 0.0841 0.0753 0.0764 0.4393 0.4381 0.3970 0.3033 0.2818 0.3627 0.9957 0.4030 0.3745 1.1907 1.5949 0.8005 0.4160 1.2285 1.2773 1.1281 1.7512 1.3652 2.1712 0.5184 0.4764 0.7859 2.2402 0.6163 2.4782 0.6683 0.8217 2.5899 0.7061 0.7356 1.6503 1.6236 0.8636 1.0201 0.8791 2.3890 1.1654 1.1517 0.9108 1.6007 1.7176 2.6825 1.3037 1.7191 2.3081 6.8819 6.2588 4.2739 4.3038 2.7425 3.9931 3.6848 11.1449 8.8373 3.9744 10.1864 2.5607 15.7868 6.2092 6.2714 6.2784 6.3600 6.4488 6.4710 6.4374 6.5702 7.9458 7.8626 8.0652 8.9704 0.5561 3.8371 2.8409 0.0401 1.7191 2.8964 1.8126 1.3055 2.0130 8.6337 0.1009 292.1440 143.6002 0.1740 43.0493 0.0929 17.3325 2.7451 0.0019 3.4583 14.9273 18.2077 42.6680 10.7763 4.0257 10.8537 24.6776 0.4802 45.0792 0.8080 23.2133 0.1886 11.6535 54.4686 0.1617 87.8274 3.8549 54.6254 9.8589 2.6540 38.7634 261.6039 0.1431 1.6045 28.5534 0.5149 0.0338 26.2808 20.8655 946.2019 14.9169 13.4266 1.0421 122.4092 19.1360 15.9920 0.0223 0.6332 32.2722 3.5970 193.7235 131.0901 1.0386 90.6334 520.3280 317.8562 0.6567 18.9836 5.5121 3.8036 262.4496 265.2009 22.8171 12.2900 36.0632 16.2152 15.1283 0.6387 3.5919 5.0452 31.3386 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