Gaussian 09 GINC-KIMIK2020 CBGUSER 000144434 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.16469999999987 0 1 AuxInfo=1/0/N:18,14,19,16,15,12,11,7,8,10,9,13,17,4,6,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3s6;s4s9;s8;s7;s1s5s10;s3;s11;s12s15;s2s5s6;s11;s5;s12;s14;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15838.inp" -scrdir="/scratch/" chk=000144434.chk nprocshared=4 mem=7GB #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 000144434 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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 R32 R33 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 14 14 14 15 15 16 18 18 18 19 19 19 13 17 7 9 14 8 10 13 17 19 9 17 8 12 11 10 13 15 18 16 20 21 22 23 16 24 25 26 27 28 29 30 31 1.2216 1.2341 1.4119 1.3898 1.4621 1.4036 1.2941 1.3878 1.414 1.4581 1.2978 1.3783 1.4095 1.4075 1.4033 1.4992 1.4928 1.3913 1.4961 1.3972 1.0868 1.0956 1.0958 1.0951 1.3886 1.0864 1.0862 1.0951 1.0951 1.0955 1.0946 1.0928 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 7 9 8 13 13 17 9 3 3 8 4 4 7 3 3 6 4 4 9 8 8 15 7 7 16 1 1 5 3 3 3 21 21 22 11 11 16 12 12 15 2 2 5 11 11 11 26 26 27 5 5 5 29 29 30 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 14 14 10 17 19 19 17 8 12 12 7 11 11 6 10 10 9 13 13 15 18 18 16 20 20 5 10 10 21 22 23 22 23 23 16 24 24 15 25 25 5 6 6 26 27 28 27 28 28 29 30 31 30 31 31 120.1305 118.1159 121.7536 119.8147 124.3368 118.2087 117.4545 124.1516 118.4667 123.6312 117.9021 122.1292 117.5814 120.2894 124.9322 117.6994 117.3684 121.7594 116.5344 121.7062 120.7635 120.7983 118.4381 121.3656 121.4126 117.2218 128.6011 118.7885 112.6103 110.8871 110.8825 112.0559 109.5791 106.6249 106.6289 119.5952 121.1965 119.2084 120.0842 119.8711 120.0447 120.5863 119.5871 119.8267 110.4141 110.4124 111.9586 109.3064 107.3137 107.3192 108.7736 112.0904 108.7892 109.3759 108.3522 109.3837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 9 9 14 14 7 7 14 14 7 7 7 9 9 9 10 10 8 8 17 17 19 19 13 13 19 19 13 13 13 17 17 17 17 17 9 9 3 3 12 12 3 3 8 8 4 4 7 7 3 3 6 6 4 4 9 9 8 8 18 18 8 8 8 15 15 15 7 7 20 20 11 11 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 7 7 7 7 9 9 9 9 14 14 14 14 14 14 8 8 10 10 13 13 13 13 17 17 17 17 19 19 19 19 19 19 9 9 17 17 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 8 12 8 12 6 10 6 10 21 22 23 21 22 23 7 11 9 13 1 10 1 10 2 6 2 6 29 30 31 29 30 31 3 10 2 5 4 11 4 11 16 20 16 20 15 18 15 18 4 13 4 13 1 5 1 5 16 24 16 24 26 27 28 26 27 28 15 25 15 25 12 25 12 25 0.0375 -179.9682 -179.9959 -0.0017 179.9364 -0.0724 -0.0289 179.9623 60.9677 -61.0028 179.9815 -119.0664 118.9632 -0.0526 -0.0087 179.9829 -0.0295 -179.9958 179.8495 -0.0241 -0.1756 179.9508 -179.9647 0.0648 0.0602 -179.9103 120.9962 -0.0765 -121.1697 -59.0272 179.9001 58.807 -179.9943 0.0144 179.9701 -0.0591 0.0057 -179.9858 -179.9889 0.0196 179.9905 0.0006 -0.0152 179.9949 179.9982 0.0316 -0.01 -179.9766 0.0706 -179.9648 -179.9375 0.0271 0.0578 179.9451 -179.9085 -0.0213 -0.0048 -179.9865 179.9625 -0.0192 -60.4424 60.5494 -179.9436 119.5903 -119.4179 0.0891 0.0007 -179.9916 179.991 -0.0013 0.0094 -179.9982 179.9915 -0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8586 LenP2D= 28445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00817 0.00870 0.00923 0.01119 0.01319 0.01350 0.01417 0.01451 0.01584 0.01629 0.01631 0.01729 0.01806 0.01848 0.01944 0.02055 0.02088 0.02179 0.02180 0.02190 0.02223 0.02366 0.07183 0.07278 0.07526 0.07632 0.07738 0.07830 0.14509 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16158 0.16318 0.19968 0.22109 0.23574 0.24917 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25310 0.25533 0.26808 0.29428 0.32603 0.33126 0.34155 0.34174 0.34183 0.34235 0.34246 0.34271 0.34282 0.34345 0.34491 0.35230 0.35237 0.35266 0.36241 0.37549 0.39360 0.39726 0.41757 0.42158 0.42517 0.44547 0.45725 0.46335 0.46580 0.46725 0.48207 0.49705 0.64210 0.66608 0.89378 0.93048 RFO step: Lambda=-1.63699777D-05. 1 2 3 0.00184452 0.00000238 0.00000000 0.00000187 0.00000118 0.00000118 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 R32 R33 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D67 D68 D69 D70 D71 D72 D73 D74 2.38357 2.38234 2.65615 2.65846 2.79846 2.63296 2.50991 2.67568 2.73440 2.79916 2.51103 2.64675 2.73060 2.68120 2.71407 2.77495 2.84546 2.65996 2.85744 2.65603 2.06364 2.08591 2.08591 2.07869 2.68436 2.06921 2.07047 2.08652 2.08656 2.08402 2.08310 2.07803 2.08305 2.11567 2.10108 2.06643 2.06743 2.18256 2.06840 2.03222 2.09428 2.06507 2.12744 2.09067 2.12166 2.05720 2.10432 2.07415 2.02587 2.18317 2.17065 2.06904 2.04349 2.06245 2.09186 2.12887 2.07620 2.11322 2.09377 2.13792 2.15011 1.99515 1.92391 1.92395 1.86720 1.91241 1.91806 1.91794 2.11153 2.08251 2.08915 2.12121 2.07743 2.08455 2.07392 2.14153 2.06773 1.93791 1.93784 1.93512 1.84295 1.90376 1.90366 1.91816 1.88098 1.91799 1.93015 1.88644 1.93037 0.00009 -3.14145 3.14159 0.00005 3.14119 -0.00026 -0.00031 3.14143 1.05641 -1.05699 3.14136 -2.08528 2.08451 -0.00032 -0.00002 -3.14158 -0.00018 3.14146 3.14049 0.00003 -0.00065 -3.14111 -3.14071 0.00019 0.00044 3.14134 2.10284 -0.00174 -2.10649 -1.03834 3.14026 1.03551 3.14154 -0.00021 3.14077 -0.00010 0.00006 -3.14157 -3.14158 -0.00002 3.14157 0.00000 0.00002 -3.14154 3.14158 0.00004 0.00002 -3.14152 0.00032 -3.14132 -3.14112 0.00043 0.00079 3.14124 -3.14076 -0.00031 -0.00001 3.14156 3.14153 -0.00009 -1.02130 1.02344 -3.14061 2.12035 -2.11810 0.00104 -0.00002 -3.14158 3.14155 -0.00002 0.00001 3.14158 -3.14156 0.00000 -0.00040 -0.00093 -0.00104 0.00040 0.00016 -0.00110 0.00068 -0.00042 -0.00030 -0.00028 -0.00020 0.00029 0.00002 0.00023 0.00027 -0.00043 -0.00090 -0.00078 -0.00032 -0.00059 0.00000 -0.00010 -0.00010 -0.00029 0.00001 -0.00011 -0.00013 -0.00006 -0.00007 -0.00016 -0.00011 -0.00015 -0.00011 0.00001 0.00022 -0.00023 0.00020 0.00010 -0.00010 0.00000 -0.00042 -0.00005 0.00030 -0.00025 0.00022 -0.00006 -0.00016 -0.00007 0.00018 -0.00011 -0.00056 -0.00003 0.00059 0.00021 -0.00016 -0.00005 0.00018 -0.00010 -0.00008 0.00048 -0.00018 -0.00030 -0.00008 -0.00008 -0.00002 0.00014 0.00002 0.00002 -0.00002 0.00017 -0.00014 0.00004 0.00008 -0.00012 0.00041 -0.00055 0.00015 -0.00004 -0.00004 0.00015 0.00007 -0.00008 -0.00008 -0.00012 0.00008 -0.00011 0.00003 0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 -0.00007 -0.00106 0.00239 0.00167 -0.00132 0.00115 0.00009 0.00021 0.00063 0.00105 0.00070 0.00024 0.00075 0.00094 -0.00195 -0.00153 -0.00079 -0.00034 -0.00062 -0.00029 -0.00027 -0.00027 -0.00002 -0.00009 -0.00004 -0.00005 0.00001 0.00001 -0.00043 -0.00018 -0.00013 -0.00018 0.00012 0.00008 -0.00020 0.00065 -0.00027 0.00049 -0.00021 -0.00150 -0.00032 0.00057 -0.00025 0.00012 0.00005 -0.00017 -0.00071 -0.00007 0.00078 -0.00050 -0.00014 0.00064 -0.00004 -0.00050 0.00055 0.00005 -0.00045 0.00040 -0.00074 0.00082 -0.00008 -0.00113 -0.00114 0.00085 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0.00026 -0.00007 -0.00007 -0.00093 0.00041 -0.00026 -0.00029 -0.00012 -0.00013 -0.00021 -0.00018 -0.00035 -0.00017 0.00005 0.00131 -0.00136 0.00053 0.00067 -0.00071 0.00004 -0.00116 -0.00041 0.00097 -0.00057 0.00057 -0.00020 -0.00037 -0.00076 0.00097 -0.00021 -0.00171 0.00006 0.00164 0.00066 -0.00053 -0.00014 0.00058 -0.00025 -0.00033 0.00207 -0.00076 -0.00130 0.00014 0.00013 -0.00153 0.00151 -0.00017 -0.00016 -0.00034 0.00107 -0.00073 0.00003 0.00028 -0.00032 0.00209 -0.00245 0.00036 -0.00002 -0.00003 0.00053 0.00081 -0.00066 -0.00065 -0.00044 -0.00007 -0.00037 0.00017 0.00050 0.00019 0.00011 -0.00005 0.00022 0.00006 0.00056 0.00009 0.00045 -0.00002 0.00108 -0.00099 0.00004 0.00119 -0.00088 0.00015 -0.00019 -0.00017 0.00041 0.00038 0.00256 -0.00207 0.00239 -0.00224 -0.00147 0.00173 -0.00131 0.00190 0.00005 0.00014 0.00017 -0.00010 -0.00001 0.00001 -0.00009 0.00043 0.00256 -0.00077 -0.00007 -0.00008 0.00009 0.00007 0.00007 0.00008 -0.00009 -0.00008 -0.00003 -0.00005 -0.00002 -0.00004 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0.00019 0.00006 0.00055 0.00012 0.00043 -0.00001 0.00026 -0.00013 0.00006 0.00039 -0.00001 0.00018 -0.00014 -0.00014 0.00035 0.00039 0.00238 -0.00186 0.00221 -0.00203 -0.00146 0.00152 -0.00129 0.00169 0.00024 0.00015 0.00000 0.00008 -0.00001 -0.00016 -0.00003 0.00044 0.00241 -0.00069 -0.00006 -0.00006 0.00007 0.00006 0.00006 0.00007 -0.00007 -0.00006 -0.00003 -0.00004 -0.00003 -0.00003 -0.00034 -0.00038 -0.00081 -0.00084 -0.00287 0.00140 -0.00283 0.00144 0.00000 0.00002 0.00000 0.00002 0.00012 -0.00032 -0.00010 0.00011 -0.00033 -0.00010 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00001 2.38379 2.38135 2.65280 2.66054 2.79978 2.62943 2.51193 2.67494 2.73402 2.79876 2.51141 2.64801 2.73108 2.68226 2.71554 2.77249 2.84185 2.65787 2.85640 2.65437 2.06362 2.08557 2.08558 2.07774 2.68468 2.06892 2.07014 2.08641 2.08645 2.08338 2.08274 2.07755 2.08270 2.11584 2.10247 2.06488 2.06861 2.18296 2.06817 2.03205 2.09161 2.06435 2.12899 2.08985 2.12236 2.05705 2.10378 2.07268 2.02677 2.18373 2.16845 2.06896 2.04577 2.06307 2.09084 2.12928 2.07683 2.11252 2.09383 2.13925 2.15017 1.99376 1.92292 1.92294 1.86652 1.91377 1.91868 1.91859 2.11144 2.08361 2.08813 2.12140 2.07822 2.08356 2.07532 2.13933 2.06853 1.93767 1.93761 1.93630 1.84283 1.90342 1.90333 1.91732 1.88109 1.91723 1.93058 1.88704 1.93081 0.00016 -3.14152 -3.14141 0.00011 -3.14145 -0.00015 0.00011 3.14142 1.05667 -1.05712 3.14142 -2.08489 2.08450 -0.00014 -0.00016 3.14147 0.00017 -3.14134 -3.14031 -0.00182 0.00155 3.14004 3.14101 0.00171 -0.00085 -3.14015 2.10309 -0.00159 -2.10649 -1.03825 3.14025 1.03535 3.14151 0.00023 -3.14001 -0.00079 0.00000 3.14155 -3.14151 0.00004 -3.14155 0.00008 -0.00004 3.14159 3.14154 0.00000 -0.00001 -3.14155 -0.00002 3.14149 3.14126 -0.00042 -0.00207 -3.14054 3.13960 0.00113 -0.00001 3.14158 3.14153 -0.00006 -1.02118 1.02312 -3.14070 2.12046 -2.11842 0.00094 0.00002 -3.14156 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001098 0.000238 0.007215 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567498e-05 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 R32 R33 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 14 14 14 15 15 16 18 18 18 19 19 19 13 17 7 9 14 8 10 13 17 19 9 17 8 12 11 10 13 15 18 16 20 21 22 23 16 24 25 26 27 28 29 30 31 1.2613 1.2607 1.4056 1.4068 1.4809 1.3933 1.3282 1.4159 1.447 1.4812 1.3288 1.4006 1.445 1.4188 1.4362 1.4684 1.5058 1.4076 1.5121 1.4055 1.092 1.1038 1.1038 1.1 1.4205 1.095 1.0956 1.1041 1.1042 1.1028 1.1023 1.0996 1.1023 -DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0011|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 7 9 8 13 13 17 9 3 3 8 4 4 7 3 3 6 4 4 9 8 8 15 7 7 16 1 1 5 3 3 3 21 21 22 11 11 16 12 12 15 2 2 5 11 11 11 26 26 27 5 5 5 29 29 30 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 14 14 10 17 19 19 17 8 12 12 7 11 11 6 10 10 9 13 13 15 18 18 16 20 20 5 10 10 21 22 23 22 23 23 16 24 24 15 25 25 5 6 6 26 27 28 27 28 28 29 30 31 30 31 31 121.2189 120.3832 118.3979 118.4552 125.0514 118.5107 116.4379 119.9933 118.3201 121.8935 119.7864 121.5624 117.8691 120.5685 118.8398 116.0741 125.0862 124.3694 118.5474 117.0832 118.1699 119.855 121.9751 118.9576 121.0785 119.9639 122.4939 123.1924 114.3137 110.2319 110.234 106.9829 109.5728 109.8966 109.8899 120.9816 119.3188 119.6997 121.5361 119.0277 119.4362 118.827 122.7007 118.4722 111.0343 111.0302 110.8743 105.5931 109.0772 109.0716 109.9024 107.7723 109.8926 110.5895 108.0851 110.6022 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 14 14 7 7 14 14 7 7 7 9 9 9 10 10 8 8 17 17 19 19 13 13 19 19 13 13 13 17 17 17 17 17 9 9 3 3 12 12 3 3 8 8 4 4 7 7 3 3 6 6 4 4 9 9 8 8 18 18 8 8 8 15 15 15 7 7 20 20 11 11 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 7 7 7 7 9 9 9 9 14 14 14 14 14 14 8 8 10 10 13 13 13 13 17 17 17 17 19 19 19 19 19 19 9 9 17 17 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 8 12 8 12 6 10 6 10 21 22 23 21 22 23 7 11 9 13 1 10 1 10 2 6 2 6 29 30 31 29 30 31 3 10 2 5 4 11 4 11 16 20 16 20 15 18 15 18 4 13 4 13 1 5 1 5 16 24 16 24 26 27 28 26 27 28 15 25 15 25 12 25 12 0.0054 -179.9917 -180.0002 0.0027 -180.0233 -0.0151 -0.0178 179.9904 60.5279 -60.5611 179.9868 -119.4776 119.4335 -0.0186 -0.0009 180.0009 -0.0102 -180.0076 -180.0632 0.0019 -0.0375 180.0276 180.0506 0.0106 0.0254 -180.0146 120.4841 -0.0997 -120.6931 -59.4923 179.9238 59.3304 179.997 -0.012 -180.0474 -0.0058 0.0033 180.0014 -179.9995 -0.0014 -180.0015 0.0002 0.0014 180.0031 179.9991 0.0023 0.001 -179.9959 0.0182 180.0156 180.027 0.0244 0.0453 -180.0203 180.0478 -0.0179 -0.0005 179.9983 179.9962 -0.0049 -58.516 58.6386 -179.9436 121.4873 -121.3581 0.0596 -0.001 -179.9995 179.9973 -0.0012 0.0006 179.9991 -179.9983 -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|-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 0 244.16469999999987 AuxInfo=1/0/N:18,14,19,16,15,12,11,7,8,10,9,13,17,4,6,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3s6;s4s9;s8;s7;s1s5s10;s3;s11;s12s15;s2s5s6;s11;s5;s12;s14;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651120 0.000000 4.813255 4.642286 0.000000 2.660653 5.295491 2.829406 0.000000 2.352452 2.301843 4.202028 3.568145 0.000000 4.100855 2.258856 2.383633 3.575893 2.416190 0.000000 4.974932 5.878659 1.411886 2.461893 5.013390 3.646514 0.000000 4.063953 6.119274 2.424282 1.403576 4.732088 4.075275 1.409481 0.000000 3.706196 3.462424 1.389835 2.442258 2.814339 1.297830 2.427980 2.781617 0.000000 2.340379 4.001449 2.473153 1.294051 2.397426 2.391870 2.797477 2.334676 1.499237 0.000000 4.858292 7.489160 3.715116 2.400654 5.952514 5.477288 2.439473 1.403286 4.184743 3.587885 0.000000 6.323099 7.121937 2.485094 3.720079 6.409206 4.863676 1.407496 2.413379 3.739309 4.200375 2.776093 0.000000 1.221633 3.585615 3.851870 2.372564 1.387841 2.882828 4.289798 3.686313 2.613184 1.492817 4.768155 5.690860 0.000000 6.157471 4.980522 1.462135 4.291247 5.170084 2.907987 2.465147 3.752638 2.491659 3.842709 4.904613 2.882863 5.102740 0.000000 6.230185 8.484405 4.237055 3.687221 7.157502 6.340962 2.825902 2.429433 5.052364 4.760918 1.391285 2.413624 6.054436 5.120044 0.000000 6.854615 8.323314 3.757347 4.197002 7.350562 6.083734 2.445524 2.794837 4.872339 5.003125 2.402509 1.397248 6.439047 4.280110 1.388581 0.000000 3.632183 1.234113 3.663422 4.061410 1.414044 1.378296 4.789953 4.917824 2.364840 2.767385 6.274202 6.096802 2.477803 4.285203 7.307655 7.230569 0.000000 4.631468 8.112025 4.945156 2.819506 6.256617 6.333101 3.815347 2.521437 5.101885 4.112285 1.496145 4.272035 4.921127 6.251587 2.481259 3.761278 6.878043 0.000000 2.858393 2.724125 5.657261 4.807375 1.458136 3.725775 6.453418 6.071385 4.268078 3.757607 7.207041 7.854477 2.442411 6.574173 8.473237 8.754968 2.454976 7.315660 0.000000 7.146764 7.320237 2.767018 4.631396 6.936917 5.088519 2.180946 3.414330 4.146330 4.907706 3.861883 1.086754 6.392708 2.572638 3.377891 2.126626 6.415337 5.357389 8.395040 0.000000 6.764023 5.661404 2.116737 4.785122 5.862887 3.651181 2.775293 4.098781 3.209046 4.462890 5.110030 2.860733 5.750985 1.095646 5.151209 4.188922 4.997273 6.502681 7.258544 2.363064 0.000000 6.763731 5.659632 2.116801 4.785251 5.862341 3.649961 2.775543 4.098980 3.208520 4.462890 5.110193 2.861203 5.750925 1.095803 5.151420 4.189286 4.995987 6.502974 7.258286 2.363670 1.790500 0.000000 6.286559 4.257917 2.130661 4.825446 4.903102 2.493773 3.399110 4.553685 2.610130 4.100730 5.809777 3.969473 5.132835 1.095133 6.149487 5.365934 3.791610 7.075068 6.210775 3.646014 1.756797 1.756969 0.000000 6.973682 9.524282 5.323466 4.563242 8.101752 7.406082 3.912224 3.420130 6.112702 5.718765 2.163749 3.393202 6.931903 6.177878 1.086412 2.140274 8.333559 2.694333 9.370397 4.259849 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2.689502 6.079925 5.576128 2.126244 4.084303 7.001230 6.757299 4.700848 4.452561 7.975755 8.375299 3.216142 6.791699 9.177538 9.346932 2.764639 8.153695 1.102328 8.796601 7.584517 7.368495 6.177078 10.117178 10.389166 7.678056 7.882125 9.239350 0.000000 2.286942 3.801840 6.119626 4.864222 2.097066 4.542073 6.766918 6.200574 4.737821 3.995405 7.246647 8.185589 2.500522 7.125761 8.563060 8.966315 3.397938 7.158171 1.099646 8.787173 7.804752 7.804779 6.722592 9.409052 10.051134 6.710325 6.712053 8.213066 1.810225 0.000000 3.572024 2.687514 6.079907 5.577659 2.126103 4.083435 7.001848 6.758592 4.700829 4.453502 7.977438 8.375857 3.217276 6.791003 9.179022 9.347926 2.763295 8.155883 1.102305 8.796769 7.368633 7.583136 6.175768 10.118879 10.390088 7.881940 7.682623 9.241833 1.784547 1.810345 0.000000 0.7481923 0.2667150 0.1973606 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8568 LenP2D= 28333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.90D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -870.493158772732 -870.478544448291 0.014614324440 -870.450085868853 0.028458579438 -868.339496042866 2.110589825988 -868.339542672041 -0.000046629175 -867.039288801163 1.300253870878 -868.505910153375 -1.466621352212 -853.894373210351 14.611536943024 -869.934090635845 -16.039717425494 -870.673680146672 -0.739589510827 -870.825511888640 -0.151831741968 -870.898525316678 -0.073013428037 -870.928272883394 -0.029747566717 -870.936541720312 -0.008268836918 -870.937365582960 -0.000823862648 -870.937470788409 -0.000105205448 -870.937502879384 -0.000032090975 -870.937507873925 -0.000004994541 -870.937509051963 -0.000001178038 -870.937509229655 -0.000000177693 -870.937509233376 -0.000000003721 -870.937509234640 -0.000000001264 -870.937509234752 -0.000000000112 -870.937509234771 -0.000000000019 -870.937509235 24 8.679712607725e+02 -4.823612079295e+03 1.688170785390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55440740e+00 7.05388288e-01 -3.16843068e-03 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 8 8 7 7 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 -0.015469162 -0.054669049 -0.000073338 -0.040723802 0.011742648 0.000061295 0.004263601 0.000011242 0.000006759 0.032519542 -0.018448033 -0.000029297 -0.005605181 -0.020042272 -0.000148557 0.005580258 0.039631199 0.000034900 -0.001559834 0.010984124 -0.000024686 -0.019518731 -0.012827751 0.000036139 -0.006293254 -0.041719947 -0.000049374 0.011920357 0.032176050 -0.000013035 0.013761156 -0.022158717 -0.000031327 0.000782694 0.019624361 -0.000000934 0.019469777 0.048266366 0.000207901 -0.007364913 0.011728206 0.000076816 0.007602687 -0.004629866 -0.000005789 -0.000378422 0.012670942 0.000009736 0.018384093 0.003848925 -0.000094996 -0.000301848 -0.005794802 0.000058564 -0.013296787 0.002292485 0.000073092 -0.002453532 0.004928345 -0.000004066 0.005016348 0.000177504 -0.004111619 0.004953701 0.000164819 0.004035076 -0.007014208 -0.007065753 0.000013413 0.002503025 -0.005475171 0.000009886 0.004369956 0.004296086 -0.000004018 -0.006698446 -0.004367921 0.000966402 -0.006693329 -0.004367131 -0.001005663 0.006008814 0.000724016 0.000000330 -0.005407600 0.000781880 0.003207120 0.007011408 -0.003313068 -0.000001932 -0.005368365 0.000830284 -0.003198797 0.054669049 0.013705488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.960056068557 -870.960143149632 -0.000087081075 -870.960088191883 0.000054957750 -870.960161194546 -0.000073002663 -870.960166519343 -0.000005324797 -870.960166635102 -0.000000115760 -870.960166676077 -0.000000040975 -870.960166683407 -0.000000007330 -870.960166683653 -0.000000000246 -870.960166683752 -0.000000000099 -870.960166683801 -0.000000000049 -870.960166684 11 8.669371281198e+02 -4.792727082367e+03 1.673341969546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V -18.751265 -18.743326 -14.101288 -14.056815 -14.044626 -14.007267 -10.031049 -10.021036 -10.019822 -9.997039 -9.985598 -9.974472 -9.951929 -9.950914 -9.946758 -9.941786 -9.932714 -9.921410 -9.902598 -0.980436 -0.956394 -0.954969 -0.892891 -0.875094 -0.843465 -0.805495 -0.735516 -0.722413 -0.700536 -0.677199 -0.644731 -0.633034 -0.617908 -0.579892 -0.559558 -0.542501 -0.529167 -0.518683 -0.474434 -0.469169 -0.460382 -0.438852 -0.434012 -0.429257 -0.414861 -0.406640 -0.403020 -0.379779 -0.379614 -0.371314 -0.367944 -0.363886 -0.363015 -0.355828 -0.347495 -0.344581 -0.338636 -0.330975 -0.320019 -0.284884 -0.263553 -0.243939 -0.232930 -0.232572 -0.222837 -0.217759 -0.209968 -0.142224 -0.081365 -0.058257 -0.037845 -0.017159 0.045660 0.057399 0.071941 0.077047 0.090197 0.094246 0.099043 0.103295 0.109080 0.120424 0.129187 0.138477 0.143774 0.147431 0.150160 0.158034 0.160085 0.167724 0.171737 0.177954 0.182322 0.193692 0.200728 0.209280 0.212896 0.221335 0.222552 0.233584 0.238058 0.243471 0.249582 0.262654 0.268980 0.269106 0.271860 0.273617 0.278378 0.296898 0.308464 0.310828 0.320976 0.328384 0.336198 0.338354 0.345867 0.347827 0.351655 0.352698 0.359429 0.369862 0.377174 0.382462 0.385244 0.392051 0.400991 0.424915 0.429404 0.437463 0.445655 0.450828 0.455426 0.482186 0.491000 0.499019 0.512394 0.527765 0.544700 0.549757 0.563086 0.567593 0.588642 0.598460 0.605640 0.614416 0.622813 0.661123 0.679630 0.684757 0.706162 0.724585 0.732172 0.741771 0.760290 0.787317 0.797383 0.815222 0.821387 0.850859 0.860998 0.877156 0.897759 0.909566 0.923701 0.936187 0.945917 0.957565 0.975567 0.999709 1.010056 1.022658 1.047995 1.055279 1.069195 1.078401 1.081841 1.095757 1.126019 1.126679 1.130987 1.166218 1.190771 1.197170 1.215709 1.221162 1.294452 1.330135 1.414673 1.426817 1.442375 1.504858 1.528455 1.685945 1.707988 22.259447 22.356417 22.428789 22.526717 22.537030 22.542966 22.566162 22.583188 22.612014 22.641148 22.650621 22.664996 22.754605 31.475990 31.485893 31.537228 31.548113 41.548068 41.554573 29.117147 29.117202 22.045272 22.045205 22.044342 22.044349 15.958286 15.955680 15.954619 15.954531 15.952295 15.952863 15.956310 15.954827 15.955505 15.954038 15.954502 15.957010 15.955468 2.178232 2.529181 2.001913 2.025186 2.202495 2.090925 1.615165 1.594956 1.806684 1.614796 1.572187 1.539001 1.775305 1.635565 1.870175 1.557705 1.659003 1.443631 1.585491 1.698656 1.354213 1.085355 1.478744 1.481165 1.153274 1.698687 1.271675 1.031729 1.038287 1.426888 1.774863 1.909400 1.656644 1.404140 1.159173 1.622817 1.508369 1.375427 1.271804 1.580315 1.351878 1.951344 1.321295 2.401529 2.075505 1.986500 1.784089 2.487751 1.837016 1.745851 1.598767 2.035527 2.105477 1.686131 2.087364 1.380720 1.474229 1.583694 1.123578 2.218108 1.706959 1.181738 1.540575 1.613539 1.577947 1.887883 1.303228 1.087790 1.989393 2.054198 0.868504 1.849297 0.873607 1.463651 1.323520 1.830279 1.536120 1.641095 1.309938 1.568980 1.397802 1.438945 1.623904 1.552636 2.049356 1.626931 1.372351 1.297615 1.921261 1.623270 1.723290 2.180801 1.339739 1.914346 1.477222 2.156020 2.332294 1.305114 2.039207 1.441775 2.349823 2.391136 2.173540 1.426015 2.039707 1.876252 2.175722 1.491950 2.348486 2.424004 2.653577 1.470935 2.471985 1.434704 3.040403 2.297506 2.383889 2.879039 2.640727 1.599222 2.787247 2.267665 2.142695 3.102024 2.135160 2.302641 2.520169 2.031177 2.627221 2.322750 2.462629 2.330476 2.437242 2.278167 2.560016 2.411914 2.565467 2.293700 2.513022 2.571894 2.868961 2.793330 3.011414 2.830111 2.647352 2.812663 2.912225 3.027141 2.870804 2.854130 2.698534 2.834873 2.680415 2.738196 2.541114 2.531609 2.801139 2.540676 2.796574 2.940677 2.665951 2.762004 2.780051 2.738357 2.835402 2.870809 2.894894 2.853675 2.769299 3.988053 3.795419 3.158710 4.084054 4.257759 5.134973 5.184208 57.411055 57.416706 57.399812 57.407817 57.395762 57.404297 57.398265 57.403934 57.398345 57.389889 57.391419 57.396326 57.383613 80.073674 80.070923 80.067811 80.070104 105.845186 105.843017 8.669371281198D+02 PT1249.400S 2017-07-19T02:22:28.000+02:00 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 31 O O N N 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 -0.178863 -0.194342 -0.145045 0.139143 -0.185642 -0.018690 0.343256 -0.179341 0.111096 -0.225616 0.428348 -0.363314 0.183882 -0.687783 -0.442698 -0.234061 -0.002537 -0.790608 -0.616850 0.257998 0.246805 0.246793 0.311576 0.256229 0.243130 0.253177 0.253115 0.216703 0.255354 0.263441 0.255345 0.00000 -14.00727 -10.03105 -10.02104 -10.01982 -9.99704 -9.98560 -9.97447 -9.95193 -9.95091 -9.94676 -9.94179 -9.93271 -9.92141 -9.90260 -0.98044 -0.95639 -0.95497 -0.89289 -0.87509 -0.84346 -0.80549 -0.73552 -0.72241 -0.70054 -0.67720 -0.64473 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13254 0.85913 0.97772 0.86037 1.32214 1.03347 1.01255 0.44259 0.21019 0.36850 1.13254 0.85915 0.97786 0.85414 1.10541 1.25503 1.01023 0.25580 0.39079 0.37500 1.15920 0.83097 0.82538 0.73602 0.97641 0.98076 1.11615 0.04806 0.10151 0.40695 1.15980 0.83013 0.89450 0.77509 0.93600 1.18730 0.78500 -0.16830 0.23318 0.24954 1.15930 0.83093 0.83153 0.71791 0.96928 0.96395 1.12540 0.10988 0.08402 0.43874 1.15962 0.83041 0.87327 0.73994 0.90060 1.13896 0.93273 -0.13028 0.32476 0.31576 1.17436 0.81391 0.76778 0.30699 0.86271 0.91828 0.79910 -0.09930 -0.06942 0.19131 1.17428 0.81388 0.75704 0.42255 0.89021 0.88847 0.83170 -0.01638 0.16395 0.23473 1.17435 0.81403 0.77454 0.27035 0.86522 0.90890 0.79307 -0.06739 0.10748 0.19512 1.17431 0.81393 0.76444 0.45200 0.90774 0.89203 0.79745 -0.02732 0.13129 0.22419 1.17445 0.81383 0.76400 0.40982 0.91718 0.92092 0.72160 -0.20133 -0.12229 0.18799 1.17430 0.81409 0.74687 0.55777 0.89939 0.94474 0.79938 0.00788 0.15349 0.26377 1.17449 0.81391 0.78662 0.24232 0.87660 0.86654 0.75628 0.09245 0.05282 0.16698 1.17421 0.81432 0.73382 0.73400 1.01496 0.73091 0.95476 0.24932 0.07285 0.18793 1.17437 0.81406 0.75160 0.56010 0.93567 0.91339 0.77122 0.14036 0.11537 0.24888 1.17444 0.81406 0.75910 0.54822 0.94134 0.92599 0.72500 0.09798 0.00617 0.22885 1.17448 0.81427 0.79088 0.23365 0.88596 0.83103 0.77892 0.07349 0.21457 0.17792 1.17417 0.81429 0.72467 0.72696 0.94497 0.85496 0.93985 0.22152 0.13952 0.24301 1.17424 0.81435 0.73577 0.70072 0.78584 0.94207 0.96414 0.08354 0.17734 0.22174 0.51519 0.22208 0.50881 0.24790 0.50881 0.24787 0.49720 0.17850 0.51462 0.23680 0.51441 0.24874 0.50413 0.23950 0.50412 0.23957 0.51134 0.27430 0.50799 0.23928 0.50435 0.23093 0.50799 0.23926 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 31 O O N N 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 -0.219201 -0.215956 -0.181434 0.117761 -0.230940 -0.085766 0.334269 -0.160427 0.164321 -0.130061 0.413834 -0.361672 0.171009 -0.667079 -0.425022 -0.221155 0.024841 -0.783902 -0.599733 0.262725 0.243291 0.243322 0.324300 0.248580 0.236858 0.256371 0.256302 0.214363 0.252729 0.264721 0.252751 0.00000 2.91124789e+00 7.47770731e-01 -9.01814690e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3997 1.9006 -0.0023 7.6399 -105.7860 -113.6976 -110.0351 12.0981 0.0102 -0.0037 4.0536 -3.8580 -0.1955 12.0981 0.0102 -0.0037 110.5441 46.5328 0.0743 67.8513 -62.7668 0.0075 -16.4563 -1.0071 0.0150 0.0045 -4735.5863 -1847.1264 -129.4557 307.7062 -0.0086 31.9147 0.0365 -0.3273 0.0535 -1170.2174 -880.8761 -327.8843 -0.0403 -0.0652 5.6967 0 -870.9601667 8.737E-9 4.887E-4 3.0137186,-2.8683346,-0.145384,8.9946447,0.007576,-0.0027213 C01 [X(C13H12N4O2)] 2.9112479 0.7477707 -0.0009018 @ 0.000291572 0.000388366 -0.000056998 0.001013800 -0.000093677 -0.000037998 0.001403389 -0.000501946 0.000002871 0.001686296 0.000439944 -0.000015010 0.000380910 0.000327380 -0.000044289 0.000302059 0.000530913 -0.000033328 -0.001171369 0.000720574 0.000003622 -0.001345473 -0.000561320 0.000004998 -0.000051947 -0.000621930 0.000001341 -0.002183337 0.000265918 -0.000037196 0.000884381 0.000227517 0.000000870 0.000794459 -0.000566162 -0.000002686 0.000062184 -0.000211490 0.000135718 -0.000238516 0.000474762 0.000000769 -0.000556780 -0.000739036 0.000000798 -0.000381117 0.000558820 0.000000578 -0.001195374 -0.000707416 0.000083155 0.000023354 0.000283974 -0.000001980 0.000093588 -0.000117015 -0.000007455 -0.000004961 0.000002586 -0.000000419 -0.000101314 -0.000110470 0.000014045 -0.000098014 -0.000111623 -0.000014384 0.000274399 -0.000099572 -0.000000345 -0.000021544 0.000184231 -0.000000733 -0.000064057 -0.000144864 0.000000372 0.000096668 0.000035363 -0.000002824 0.000095906 0.000036147 0.000005541 -0.000194430 -0.000045519 -0.000000290 0.000128754 0.000007363 -0.000056809 -0.000047794 0.000143756 0.000001127 0.000124307 0.000004424 0.000056938 244.16469999999987 AuxInfo=1/0/N:18,14,19,16,15,12,11,7,8,10,9,13,17,4,6,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3s6;s4s9;s8;s7;s1s5s10;s3;s11;s12s15;s2s5s6;s11;s5;s12;s14;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000144434 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:18,14,19,16,15,12,11,7,8,10,9,13,17,4,6,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3s6;s4s9;s8;s7;s1s5s10;s3;s11;s12s15;s2s5s6;s11;s5;s12;s14;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13478.inp" -scrdir="/scratch/" chk=000144434-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144434 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.002191 0.000488 0.005771 0.002008 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.810471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.4877871670 214 504 214 67 67 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 31 31 31 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 0 244.16469999999987 AuxInfo=1/0/N:18,14,19,16,15,12,11,7,8,10,9,13,17,4,6,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3s6;s4s9;s8;s7;s1s5s10;s3;s11;s12s15;s2s5s6;s11;s5;s12;s14;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681159 0.000000 4.869497 4.691482 0.000000 2.833178 5.461067 2.841500 0.000000 2.348320 2.332850 4.163873 3.667999 0.000000 4.189911 2.336419 2.355442 3.696044 2.446992 0.000000 5.103839 5.951433 1.405571 2.477262 5.022132 3.647693 0.000000 4.225698 6.250007 2.447565 1.393300 4.793083 4.149705 1.444970 0.000000 3.713596 3.525876 1.406797 2.474362 2.757340 1.328778 2.450402 2.821059 0.000000 2.436752 4.132889 2.439543 1.328189 2.455143 2.482969 2.783205 2.338559 1.468441 0.000000 5.087732 7.660372 3.768089 2.423810 6.067045 5.585882 2.502306 1.436223 4.257178 3.635571 0.000000 6.487696 7.160379 2.469014 3.760139 6.415092 4.824456 1.418832 2.477486 3.757208 4.200676 2.880221 0.000000 1.261334 3.653664 3.803675 2.437796 1.415911 2.928754 4.288666 3.720691 2.537120 1.505752 4.860045 5.706407 0.000000 6.176536 4.907535 1.480882 4.322219 5.056320 2.755539 2.504834 3.816546 2.480664 3.804154 5.006767 2.905116 5.017760 0.000000 6.455097 8.598681 4.240401 3.699630 7.232812 6.379892 2.835597 2.439838 5.085870 4.777928 1.407590 2.466131 6.121290 5.178460 0.000000 7.042924 8.378856 3.734759 4.210313 7.374863 6.061072 2.433016 2.817247 4.882906 4.996641 2.461229 1.405512 6.467104 4.310304 1.420501 0.000000 3.688938 1.260681 3.648346 4.201185 1.446980 1.400601 4.814155 5.010903 2.363904 2.873029 6.411730 6.092626 2.540049 4.153833 7.385925 7.246809 0.000000 4.879344 8.300807 4.998637 2.841374 6.396051 6.464986 3.883253 2.551732 5.168091 4.168900 1.512093 4.392213 5.035567 6.350496 2.553808 3.859208 7.041666 0.000000 2.810619 2.723385 5.642337 4.922156 1.481249 3.773205 6.486360 6.153302 4.235548 3.830515 7.345964 7.886933 2.490200 6.475580 8.580654 8.809806 2.489256 7.480743 0.000000 7.268439 7.292474 2.737371 4.662277 6.888964 4.986434 2.192094 3.476383 4.138930 4.883773 3.972020 1.092034 6.367756 2.570616 3.450918 2.168224 6.345580 5.484082 8.369889 0.000000 6.802766 5.584514 2.131195 4.822091 5.759502 3.507823 2.816056 4.168628 3.205444 4.433038 5.218984 2.883034 5.679701 1.103814 5.216333 4.224147 4.870815 6.612596 7.168465 2.362820 0.000000 6.802514 5.583448 2.131223 4.822144 5.759172 3.507185 2.816315 4.168808 3.205201 4.432974 5.219245 2.883472 5.679613 1.103818 5.216697 4.224588 4.870201 6.612829 7.167996 2.363314 1.803653 0.000000 6.128139 4.043373 2.086768 4.749634 4.625724 2.183479 3.382875 4.533667 2.478189 3.940484 5.839383 3.978419 4.893758 1.099996 6.163701 5.379045 3.495843 7.083493 5.945564 3.664715 1.804116 1.804045 0.000000 7.227054 9.655556 5.335354 4.584805 8.200575 7.459439 3.930398 3.435965 6.156057 5.750679 2.165577 3.449419 7.022544 6.244607 1.094979 2.181302 8.431154 2.764023 9.504987 4.342000 6.234885 6.235257 7.245832 0.000000 8.138547 9.311529 4.624165 5.305829 8.422800 6.977898 3.423966 3.912854 5.861714 6.071241 3.445456 2.161103 7.550826 4.950467 2.178996 1.095645 8.218257 4.731300 9.869678 2.482605 4.732296 4.732773 6.047952 2.501473 0.000000 4.452978 8.102464 5.189534 2.803390 6.107622 6.415158 4.224821 2.855661 5.175015 4.053744 2.168882 4.893652 4.733156 6.585515 3.288738 4.504076 6.861643 1.104140 7.098955 5.967316 7.014360 6.784813 7.230664 3.542681 5.406964 0.000000 4.455277 8.104560 5.190364 2.805000 6.109541 6.416711 4.225288 2.856429 5.176367 4.055370 2.168847 4.893561 4.735014 6.586152 3.287989 4.503488 6.863475 1.104161 7.101091 5.967221 6.784957 7.015195 7.231469 3.541506 5.406131 1.758898 0.000000 5.927331 9.391596 5.896718 3.930638 7.498502 7.508861 4.667523 3.470569 6.196960 5.258740 2.165870 4.903486 6.134132 7.171055 2.655482 4.073096 8.131452 1.102815 8.569070 5.971872 7.357430 7.357457 7.980029 2.403513 4.750895 1.797579 1.797534 0.000000 3.569610 2.689502 6.079925 5.576129 2.126244 4.084302 7.001230 6.757299 4.700849 4.452561 7.975755 8.375299 3.216142 6.791699 9.177538 9.346932 2.764639 8.153695 1.102327 8.796601 7.584517 7.368495 6.177078 10.117178 10.389166 7.678056 7.882126 9.239350 0.000000 2.286942 3.801840 6.119626 4.864223 2.097066 4.542073 6.766918 6.200574 4.737822 3.995405 7.246648 8.185589 2.500522 7.125762 8.563060 8.966315 3.397938 7.158170 1.099646 8.787173 7.804752 7.804779 6.722593 9.409052 10.051135 6.710324 6.712052 8.213066 1.810226 0.000000 3.572024 2.687514 6.079906 5.577659 2.126102 4.083434 7.001847 6.758592 4.700829 4.453501 7.977438 8.375857 3.217276 6.791002 9.179022 9.347925 2.763294 8.155882 1.102305 8.796769 7.368632 7.583136 6.175768 10.118879 10.390088 7.881940 7.682623 9.241833 1.784547 1.810345 0.000000 C13H12N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:18,14,19,16,15,12,11,7,8,10,9,13,17,4,6,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s3s6;s4s9;s8;s7;s1s5s10;s3;s11;s12s15;s2s5s6;s11;s5;s12;s14;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7481923 0.2667150 0.1973606 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= 9591 NPrTT= 49890 LenC2= 8568 LenP2D= 28333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.90D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -870.524967625152 -870.502454644965 0.022512980187 -870.546721206417 -0.044266561452 -868.267647268089 2.279073938329 -870.750844685624 -2.483197417535 -870.611246392482 0.139598293142 -870.887221226811 -0.275974834329 -870.952747393630 -0.065526166818 -870.955520563013 -0.002773169383 -870.959775803366 -0.004255240353 -870.960185955378 -0.000410152012 -870.960237338398 -0.000051383020 -870.960248133376 -0.000010794979 -870.960162342114 0.000085791262 -870.960160726809 0.000001615305 -870.960162901494 -0.000002174686 -870.960162885695 0.000000015799 -870.960162963008 -0.000000077313 -870.960162970021 -0.000000007013 -870.960162970367 -0.000000000346 -870.960162970419 -0.000000000052 -870.960162970428 -0.000000000009 -870.960162970 22 8.669371278033e+02 -4.792727016117e+03 1.673341938177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.58D+03 2.73D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 5.16D+02 5.16D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 2.50D+00 1.28D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.57D-03 4.79D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 4.08D-07 6.14D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 5.21D-11 7.91D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 6.87D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.596 -4.661 191.737 0.019 -0.004 79.696 780.148 -45.475 426.777 0.027 -0.011 127.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2253.600S 2017-07-19T02:32:00.000+02:00 -18.75127 -18.74333 -14.10129 -14.05682 -14.04462 -14.00726 -10.03105 -10.02104 -10.01982 -9.99704 -9.98560 -9.97447 -9.95193 -9.95091 -9.94676 -9.94179 -9.93271 -9.92141 -9.90260 -0.98044 -0.95639 -0.95497 -0.89289 -0.87509 -0.84347 -0.80549 -0.73552 -0.72241 -0.70054 -0.67720 -0.64473 -0.63303 -0.61791 -0.57989 -0.55956 -0.54250 -0.52917 -0.51868 -0.47443 -0.46917 -0.46038 -0.43885 -0.43401 -0.42926 -0.41486 -0.40664 -0.40302 -0.37978 -0.37961 -0.37131 -0.36794 -0.36389 -0.36301 -0.35583 -0.34750 -0.34458 -0.33864 -0.33098 -0.32002 -0.28488 -0.26355 -0.24394 -0.23293 -0.23257 -0.22284 -0.21776 -0.20997 -0.14222 -0.08136 -0.05826 -0.03785 -0.01716 0.04566 0.05740 0.07194 0.07705 0.09020 0.09424 0.09904 0.10329 0.10908 0.12042 0.12919 0.13848 0.14378 0.14743 0.15015 0.15803 0.16009 0.16772 0.17174 0.17796 0.18232 0.19369 0.20073 0.20928 0.21289 0.22133 0.22255 0.23358 0.23806 0.24347 0.24959 0.26265 0.26898 0.26911 0.27186 0.27362 0.27838 0.29690 0.30846 0.31083 0.32098 0.32838 0.33620 0.33835 0.34587 0.34783 0.35165 0.35270 0.35943 0.36986 0.37718 0.38246 0.38524 0.39205 0.40099 0.42492 0.42940 0.43746 0.44566 0.45083 0.45542 0.48218 0.49100 0.49902 0.51239 0.52776 0.54470 0.54976 0.56309 0.56759 0.58864 0.59846 0.60564 0.61442 0.62282 0.66112 0.67963 0.68476 0.70616 0.72458 0.73217 0.74177 0.76029 0.78732 0.79737 0.81522 0.82139 0.85086 0.86100 0.87715 0.89776 0.90957 0.92370 0.93619 0.94592 0.95756 0.97557 0.99971 1.01005 1.02266 1.04799 1.05528 1.06920 1.07840 1.08184 1.09575 1.12602 1.12668 1.13098 1.16622 1.19077 1.19717 1.21571 1.22115 1.29445 1.33014 1.41467 1.42682 1.44237 1.50485 1.52845 1.68594 1.70799 22.25945 22.35642 22.42879 22.52672 22.53703 22.54297 22.56616 22.58319 22.61201 22.64115 22.65062 22.66500 22.75460 31.47599 31.48589 31.53723 31.54811 41.54807 41.55457 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 31 O O N N 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 -0.219203 -0.215952 -0.181445 0.117748 -0.230944 -0.085754 0.334250 -0.160409 0.164314 -0.130037 0.413796 -0.361639 0.171001 -0.667077 -0.425012 -0.221156 0.024825 -0.783892 -0.599729 0.262723 0.243293 0.243324 0.324302 0.248576 0.236859 0.256372 0.256303 0.214363 0.252729 0.264721 0.252751 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 19 O O N N N N C C C C C C C C C C C C C -0.219203 -0.215952 -0.181445 0.117748 -0.230944 -0.085754 0.334250 -0.160409 0.164314 -0.130037 0.413796 -0.098916 0.171001 0.143842 -0.176436 0.015703 0.024825 -0.056855 0.170472 0.00000 2.90183917e+00 7.83415351e-01 -9.02089299e-04 3.30596231e+02 -4.66141515e+00 1.91736682e+02 1.87282876e-02 -4.36056706e-03 7.96958086e+01 -9.2637 -0.0006 -0.0005 0.0004 2.1514 8.1165 40.5487 63.9285 79.7697 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 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|A|A|A 40.5309 63.9011 79.7615 94.4824 99.4021 127.3160 159.4977 164.8453 191.6468 222.0678 247.8043 268.0222 310.0895 318.6193 335.8266 338.2140 344.0020 390.1843 405.8009 459.4595 489.9104 505.6226 519.1239 541.6723 551.2277 569.8954 599.4648 657.4230 679.2065 722.9958 729.4790 760.5785 761.4726 783.1788 798.4309 834.8190 891.0386 902.1210 947.8592 982.9254 983.5423 1012.8046 1043.0096 1046.1721 1086.6022 1104.2482 1121.6701 1125.3144 1157.5254 1188.9801 1190.7548 1230.7818 1248.9055 1266.6590 1305.0213 1324.8751 1338.6783 1388.8826 1403.5307 1416.0810 1420.0369 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