Gaussian 09 GINC-KIMIK2029 CBGUSER 000099397 EM64L-G09RevD.01 28-Jun-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 213.1551609999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28816.inp" -scrdir="/scratch/" chk=000099397.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 000099397 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 32 31 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 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 1 2 2 2 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 (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 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 7 8 12 13 14 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 1.9446 1.7961 1.7963 1.7961 1.1603 1.1603 1.1603 1.5213 1.0964 1.0972 1.5214 1.0951 1.0966 1.5213 1.0965 1.0971 1.4684 1.0929 1.095 1.4685 1.0949 1.0947 1.4685 1.094 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 2 2 2 9 9 15 2 2 2 10 10 17 2 2 2 11 11 19 6 6 6 12 12 21 7 7 7 13 13 23 8 8 8 14 14 25 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 115.1917 115.1961 115.1971 103.1903 103.18 103.1978 113.2505 109.3968 108.6384 109.232 109.5335 106.571 113.2408 109.5173 109.104 107.908 110.3179 106.5277 113.2515 109.2141 108.6047 109.7817 109.4322 106.3155 111.432 110.7022 110.1318 108.1257 109.6059 106.7091 111.4249 109.9541 110.3346 109.3588 108.9901 106.6538 111.4328 110.3695 110.0713 108.6553 109.5446 106.639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 3 4 5 3 4 5 12 13 14 12 13 14 9 10 11 9 10 11 5 3 4 5 3 4 -1 -1 -1 -2 -2 -2 180.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.041 180.0364 180.0003 180.0054 179.9895 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 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 66.4029 -55.6943 -171.6614 -59.9998 177.9031 61.9359 -167.201 70.7018 -45.2653 53.5982 -66.8836 176.8732 179.998 59.5163 -56.727 -72.8142 166.704 50.4608 66.3918 -56.2801 -171.8252 -60.0008 177.3272 61.7822 -167.1963 70.1317 -45.4134 178.1122 57.7391 -60.0289 -59.6987 179.9282 62.1602 56.6783 -63.6948 178.5372 178.1117 56.6925 -60.6757 -60.497 178.0838 60.7156 55.508 -65.9113 176.7205 178.1195 57.3015 -60.1407 -59.5239 179.6581 62.2159 56.801 -64.0169 178.5409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 6087 LenP2D= 19347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00320 0.00377 0.00487 0.00567 0.01208 0.03913 0.04038 0.04070 0.04309 0.04697 0.04757 0.04770 0.05170 0.05174 0.05468 0.05894 0.05907 0.06079 0.06156 0.06166 0.06675 0.06718 0.06972 0.07893 0.08105 0.08216 0.08350 0.08389 0.08536 0.12115 0.12138 0.12181 0.15945 0.16002 0.16015 0.16145 0.16248 0.16307 0.16593 0.16728 0.20100 0.21964 0.22089 0.22976 0.23096 0.23329 0.25615 0.26395 0.26697 0.30272 0.30281 0.30741 0.32107 0.33872 0.34001 0.34055 0.34080 0.34190 0.34226 0.34249 0.34251 0.34339 0.34428 0.34451 0.34906 0.35928 0.35958 0.35960 1.22919 1.27595 1.27606 RFO step: Lambda=-3.39619396D-07. 1 2 3 0.00205350 0.00000214 0.00000000 0.00000146 0.00000001 0.00000001 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 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 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 3.98333 3.58488 3.58463 3.58539 2.25473 2.25470 2.25474 2.92852 2.08675 2.08832 2.92834 2.08653 2.08832 2.92844 2.08682 2.08842 2.78215 2.09098 2.09502 2.78212 2.09088 2.09466 2.78210 2.09082 2.09485 1.97632 1.97575 1.97910 1.84437 1.83747 1.83751 1.94411 1.86690 1.89047 1.92183 1.94743 1.89042 1.94142 1.87048 1.88950 1.92151 1.94779 1.89068 1.94296 1.87058 1.88819 1.92219 1.94775 1.88960 1.94029 1.93894 1.90853 1.89741 1.91762 1.85930 1.93852 1.93889 1.90861 1.89917 1.91907 1.85790 1.93991 1.93900 1.90878 1.89868 1.91865 1.85702 3.13443 3.13317 3.13405 3.14044 3.14173 3.14280 0.65883 -1.44205 2.80690 -1.51334 2.66897 0.63473 2.83032 0.72944 -1.30480 0.65537 -1.44579 2.80148 2.82790 0.72674 -1.30918 -1.51579 2.66623 0.63032 0.63357 -1.46941 2.77973 -1.53616 2.64404 0.61000 2.80261 0.69963 -1.33441 -3.00422 1.16347 -0.88383 -0.93600 -3.05149 1.18440 1.16381 -0.95168 -2.99898 -3.03314 1.13357 -0.91203 -0.96237 -3.07884 1.15874 1.13777 -0.97870 -3.02430 -3.02026 1.14604 -0.89865 -0.94794 -3.06482 1.17367 1.15128 -0.96560 -3.01029 0.00005 -0.00012 -0.00007 -0.00009 0.00010 0.00014 0.00012 0.00002 0.00002 0.00003 0.00000 0.00002 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00008 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00014 0.00001 0.00002 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00023 0.00001 -0.00028 0.00007 -0.00015 -0.00072 -0.00042 -0.00045 -0.00043 -0.00043 -0.00047 -0.00044 -0.00039 -0.00042 -0.00040 -0.00030 -0.00035 -0.00033 -0.00028 -0.00033 -0.00031 -0.00033 -0.00038 -0.00036 -0.00048 -0.00051 -0.00049 -0.00051 -0.00054 -0.00052 -0.00046 -0.00050 -0.00048 0.00002 0.00001 0.00004 0.00005 0.00004 0.00006 0.00005 0.00003 0.00006 -0.00009 -0.00009 -0.00008 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00003 -0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00005 -0.00009 0.00006 0.00008 0.00003 0.00005 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00023 0.00005 -0.00004 0.00014 0.00006 0.00006 0.00000 -0.00023 0.00016 -0.00015 0.00019 0.00001 -0.00012 0.00015 0.00004 0.00010 -0.00009 -0.00007 0.00010 -0.00012 0.00005 0.00010 -0.00012 -0.00003 -0.00001 0.00008 -0.00014 -0.00001 -0.00008 0.00017 0.00021 -0.00011 -0.00005 -0.00005 -0.00004 0.00002 0.00009 -0.00012 0.00002 -0.00005 -0.00001 0.00006 -0.00024 0.00009 0.00028 -0.00006 -0.00080 -0.00052 0.00277 0.00309 0.00312 0.00276 0.00308 0.00311 0.00261 0.00294 0.00296 -0.00176 -0.00191 -0.00192 -0.00193 -0.00207 -0.00209 -0.00178 -0.00193 -0.00194 -0.00058 -0.00069 -0.00062 -0.00030 -0.00041 -0.00035 -0.00050 -0.00061 -0.00055 0.00044 0.00041 0.00024 0.00006 0.00003 -0.00014 0.00010 0.00007 -0.00010 0.00086 0.00085 0.00092 0.00104 0.00103 0.00110 0.00096 0.00095 0.00102 0.00096 0.00104 0.00103 0.00095 0.00103 0.00101 0.00091 0.00099 0.00097 -0.00005 -0.00010 0.00006 0.00008 0.00003 0.00005 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00021 0.00006 -0.00001 0.00012 0.00003 0.00004 0.00001 -0.00022 0.00014 -0.00013 0.00019 0.00000 -0.00012 0.00017 0.00001 0.00013 -0.00010 -0.00009 0.00010 -0.00010 0.00003 0.00012 -0.00011 -0.00004 -0.00002 0.00008 -0.00014 0.00000 -0.00006 0.00014 0.00021 -0.00012 -0.00004 -0.00004 -0.00003 0.00000 0.00009 -0.00011 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00010 0.00000 0.00001 -0.00095 -0.00124 0.00235 0.00264 0.00269 0.00232 0.00261 0.00266 0.00222 0.00251 0.00256 -0.00206 -0.00226 -0.00226 -0.00221 -0.00240 -0.00240 -0.00211 -0.00231 -0.00230 -0.00106 -0.00120 -0.00112 -0.00081 -0.00095 -0.00087 -0.00097 -0.00111 -0.00102 0.00046 0.00042 0.00028 0.00011 0.00007 -0.00007 0.00014 0.00010 -0.00004 0.00078 0.00076 0.00085 0.00099 0.00098 0.00107 0.00091 0.00089 0.00098 0.00093 0.00099 0.00101 0.00095 0.00101 0.00103 0.00091 0.00096 0.00098 3.98328 3.58478 3.58468 3.58547 2.25476 2.25476 2.25478 2.92852 2.08676 2.08834 2.92833 2.08653 2.08833 2.92845 2.08682 2.08845 2.78216 2.09096 2.09504 2.78214 2.09089 2.09465 2.78213 2.09080 2.09485 1.97611 1.97581 1.97909 1.84449 1.83750 1.83754 1.94412 1.86668 1.89062 1.92170 1.94762 1.89042 1.94130 1.87064 1.88951 1.92164 1.94769 1.89060 1.94306 1.87049 1.88822 1.92231 1.94763 1.88956 1.94027 1.93902 1.90839 1.89741 1.91756 1.85944 1.93873 1.93877 1.90857 1.89913 1.91904 1.85790 1.94000 1.93889 1.90880 1.89865 1.91865 1.85705 3.13442 3.13327 3.13405 3.14045 3.14078 3.14156 0.66118 -1.43941 2.80959 -1.51102 2.67158 0.63739 2.83254 0.73195 -1.30223 0.65331 -1.44805 2.79922 2.82570 0.72433 -1.31158 -1.51790 2.66393 0.62802 0.63251 -1.47062 2.77862 -1.53697 2.64309 0.60914 2.80165 0.69852 -1.33543 -3.00376 1.16389 -0.88355 -0.93589 -3.05142 1.18433 1.16395 -0.95158 -2.99902 -3.03237 1.13433 -0.91118 -0.96138 -3.07787 1.15981 1.13869 -0.97780 -3.02331 -3.01932 1.14703 -0.89764 -0.94698 -3.06381 1.17470 1.15219 -0.96464 -3.00931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000035 0.008304 0.002054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.175291e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 7 8 12 13 14 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 2.1079 1.897 1.8969 1.8973 1.1932 1.1931 1.1932 1.5497 1.1043 1.1051 1.5496 1.1041 1.1051 1.5497 1.1043 1.1051 1.4723 1.1065 1.1086 1.4722 1.1064 1.1084 1.4722 1.1064 1.1085 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 6 6 7 2 2 2 9 9 15 2 2 2 10 10 17 2 2 2 11 11 19 6 6 6 12 12 21 7 7 7 13 13 23 8 8 8 14 14 25 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 113.2346 113.202 113.3942 105.6747 105.2792 105.2815 111.3894 106.9656 108.3162 110.1129 111.5798 108.3132 111.235 107.1704 108.2603 110.0943 111.6 108.328 111.3235 107.1766 108.1854 110.1336 111.5977 108.2661 111.1704 111.0932 109.3507 108.7138 109.8714 106.53 111.0687 111.0901 109.3551 108.8144 109.9546 106.4498 111.1485 111.0966 109.365 108.7866 109.9306 106.3992 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 3 4 5 3 4 12 13 14 12 13 9 10 11 9 10 5 3 4 5 3 -1 -1 -1 -2 -2 179.5894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 179.5176 179.5678 179.934 180.0077 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 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 37.7482 -82.6232 160.8236 -86.7082 152.9205 36.3673 162.1652 41.7939 -74.7593 37.5501 -82.8378 160.5129 162.0268 41.6389 -75.0103 -86.8483 152.7638 36.1146 36.3008 -84.1912 159.267 -88.0157 151.4924 34.9506 160.578 40.0861 -76.4558 -172.1293 66.6619 -50.6396 -53.6286 -174.8374 67.861 66.6815 -54.5273 -171.8288 -173.7863 64.9487 -52.2555 -55.1398 -176.4048 66.391 65.1897 -56.0753 -173.2795 -173.048 65.6633 -51.4887 -54.3127 -175.6014 67.2466 65.9638 -55.3249 -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 0 213.1551609999999 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.944642 0.000000 6.121319 5.193008 0.000000 6.045335 5.193048 8.474535 0.000000 6.121306 5.192931 8.481247 8.628584 0.000000 3.159271 1.796101 3.485681 6.238068 5.635794 0.000000 3.159493 1.796275 5.636168 3.485594 6.223962 2.815132 0.000000 3.159355 1.796089 6.223531 5.716972 3.485598 2.814787 2.815269 0.000000 3.671185 2.774453 2.628798 6.330873 7.157049 1.521301 3.231772 4.201637 0.000000 3.539514 2.774510 7.134436 2.628803 6.576613 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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 -88.05772 -76.45552 -14.03419 -14.03387 -14.03293 -9.98192 -9.98162 -9.97965 -9.96935 -9.96907 -9.96812 -9.96210 -9.96147 -9.96130 -7.66248 -6.43962 -5.68782 -5.67473 -5.67464 -4.65580 -4.65396 -4.65393 -0.87534 -0.87474 -0.87389 -0.83382 -0.78254 -0.78194 -0.73237 -0.66554 -0.65401 -0.65157 -0.53522 -0.51987 -0.51827 -0.49787 -0.48510 -0.48320 -0.47859 -0.43545 -0.43251 -0.42319 -0.40776 -0.39701 -0.39596 -0.37714 -0.37463 -0.33776 -0.32603 -0.32304 -0.32235 -0.32120 -0.32028 -0.31998 -0.31974 -0.31876 -0.31832 -0.22528 -0.22470 -0.03809 -0.03587 -0.03356 -0.02824 -0.02346 -0.02221 -0.00647 0.00771 0.01084 0.02702 0.03836 0.04112 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22733 0.97747 1.01032 1.05207 0.96885 1.80491 1.80505 1.78687 0.21083 0.21079 0.21327 0.76865 0.77079 0.55437 0.91087 0.91204 0.29315 0.74218 1.22737 0.95343 1.02606 0.95795 0.58985 1.83236 1.83233 1.83426 0.16478 0.16480 0.16158 0.59596 0.59553 0.65586 0.44185 0.44186 0.34791 1.16038 0.82963 0.95103 0.73239 0.83788 1.02103 0.87688 0.20706 0.15963 0.19792 1.16038 0.82963 0.95093 0.73114 1.01194 0.83166 0.89278 0.16462 0.20609 0.19579 1.16038 0.82963 0.95108 0.73216 0.92706 0.92601 0.88277 0.18150 0.18615 0.19688 1.17414 0.81419 0.70861 0.74864 0.91793 0.88432 0.93967 0.17682 0.10230 0.19435 1.17414 0.81419 0.70848 0.74910 0.91435 0.89734 0.93074 0.17762 0.12584 0.17494 1.17414 0.81419 0.70876 0.74606 0.86865 0.93617 0.93596 0.06465 0.22763 0.18279 1.17416 0.81422 0.72405 0.64263 0.92202 0.83996 0.95901 0.11028 0.04388 0.17010 1.17417 0.81422 0.72460 0.63796 0.87134 0.90055 0.94691 0.09054 0.07970 0.15393 1.17416 0.81423 0.72420 0.64065 0.84964 0.91645 0.95471 0.02931 0.12553 0.16766 1.17459 0.81375 0.78191 0.30787 0.80413 0.91430 0.82197 0.20448 0.14100 0.19585 1.17460 0.81375 0.78230 0.30914 0.90572 0.80283 0.83119 0.14590 0.20483 0.18887 1.17459 0.81375 0.78205 0.30802 0.86076 0.85397 0.82565 0.17067 0.17654 0.19367 0.50738 0.18690 0.50822 0.22388 0.50954 0.19525 0.50816 0.21988 0.50735 0.18656 0.50838 0.22635 0.51192 0.23286 0.50359 0.20498 0.51047 0.23091 0.50265 0.20478 0.51172 0.22621 0.50371 0.20510 -0.0181 0.0423 0.4648 0.4671 -129.7465 -128.8998 -111.4961 -0.0409 0.1999 -0.1550 -6.3657 -5.5190 11.8847 -0.0409 0.1999 -0.1550 -20.3329 -119.4891 -102.7125 23.0307 121.0978 41.8081 -1.5411 3.3287 34.7917 -1.3035 -3752.3838 -3549.8333 -925.4322 -11.9191 10.1624 5.5818 159.2040 -1.3482 6.8272 -1203.5217 -671.6340 -640.0243 -167.2717 -7.6061 2.0626 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 0 213.1551609999999 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.107887 0.000000 5.997096 5.313872 0.000000 6.009425 5.313663 9.136986 0.000000 6.005590 5.315054 9.098736 9.064048 0.000000 3.346180 1.897037 3.530722 6.460835 6.155930 0.000000 3.345446 1.896903 6.166149 3.528377 6.444829 3.023482 0.000000 3.349454 1.897305 6.446052 6.136689 3.530563 3.015872 3.015813 0.000000 3.501838 2.853889 2.665386 6.815883 7.504555 1.549705 3.736848 4.385738 0.000000 3.495368 2.851115 7.510142 2.665348 6.781768 4.389334 1.549613 3.727784 4.944022 0.000000 3.492905 2.852986 6.804885 7.471287 2.665364 3.743757 4.379581 1.549665 4.952037 4.920260 0.000000 4.858379 4.183330 1.193151 8.071076 8.321294 2.493401 5.049957 5.462278 1.472252 6.351544 5.902256 0.000000 4.864965 4.182512 8.347277 1.193136 8.012054 5.473567 2.491795 5.026883 5.906850 1.472235 6.317652 7.234930 0.000000 4.861621 4.183782 8.042345 8.287087 1.193157 5.044875 5.459195 2.493020 6.350326 5.875829 1.472226 7.216147 7.184822 0.000000 3.694506 2.457775 3.538679 7.426047 5.628150 1.104258 3.917741 2.996191 2.190408 5.212535 3.324770 2.707164 6.395463 4.547581 0.000000 4.260508 2.477419 3.701977 6.264378 6.464161 1.105091 2.991747 3.312419 2.209652 4.513108 4.309937 2.830780 5.392255 5.444765 1.790944 0.000000 3.698584 2.460490 5.645062 3.550323 7.417673 3.008542 1.104146 3.912836 3.317921 2.190005 5.211429 4.557517 2.716048 6.389296 4.060923 2.894184 0.000000 4.258574 2.476514 6.480489 3.683200 6.244263 3.322609 1.105091 2.978768 4.304184 2.209825 4.500173 5.454062 2.817275 5.373929 4.114487 2.963763 1.791020 0.000000 3.715985 2.461043 7.413952 5.592685 3.545280 3.907910 2.987328 1.104298 5.211258 3.302185 2.190668 6.386985 4.516170 2.712110 4.047641 4.095257 4.041407 2.858090 0.000000 4.257428 2.475864 6.234112 6.465432 3.694705 2.969976 3.327199 1.105145 4.493668 4.311428 2.209883 5.365203 5.446566 2.824899 2.862104 2.942392 4.117054 2.968182 1.790488 0.000000 3.753826 3.116000 3.199309 6.099771 8.180016 2.204575 3.423684 4.841319 1.106499 4.556503 5.630068 2.106466 5.304240 7.028463 3.113058 2.536443 2.720725 4.063327 5.501001 4.972909 0.000000 2.878201 2.945689 3.216434 7.117302 7.454096 2.183854 4.102119 4.517925 1.108637 5.057771 4.817499 2.122781 6.141218 6.270395 2.574298 3.110756 3.801857 4.843281 5.327718 4.855036 1.775233 0.000000 3.717793 3.096503 8.172305 3.201393 6.043273 4.832152 2.204413 3.401163 5.610557 1.106444 4.505210 7.016813 2.107695 5.248193 5.488357 4.981791 3.113363 2.545866 2.697532 4.067631 5.390587 5.669012 0.000000 2.887658 2.955848 7.451337 3.217161 7.112459 4.523549 2.183688 4.116764 4.808833 1.108445 5.060046 6.265786 2.123670 6.138737 5.329722 4.874247 2.563868 3.111870 3.820309 4.865209 4.415840 4.699640 1.774108 0.000000 3.714701 3.105446 6.079987 8.154699 3.200851 3.429536 4.836570 2.204517 4.554195 5.598965 1.106412 5.290042 7.001220 2.107307 2.729898 4.077457 5.503946 4.984875 3.113587 2.541478 5.397256 4.410861 5.349571 5.677994 0.000000 2.881213 2.951770 7.131361 7.404474 3.216483 4.127491 4.503829 2.183939 5.089646 4.771987 1.108548 6.161406 6.222133 2.123438 3.832103 4.862185 5.319178 4.851930 2.570568 3.111521 5.712382 4.733199 4.345525 4.690871 1.773580 0.000000 0.3791141 0.3743230 0.2233583 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 6006 LenP2D= 18908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.44D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1252.47653787227 -1252.48487047137 -0.008332599096 -1252.62922338909 -0.144352917723 -1252.32881332872 0.300410060370 -1252.75012478532 -0.421311456602 -1252.76896579843 -0.018841013103 -1252.76902572970 -0.000059931277 -1252.76902903778 -0.000003308079 -1252.76930007411 -0.000271036326 -1252.76929984506 0.000000229045 -1252.76930016615 -0.000000321089 -1252.76930038919 -0.000000223034 -1252.76930039945 -0.000000010261 -1252.76930040071 -0.000000001266 -1252.76930040082 -0.000000000111 -1252.76930040085 -0.000000000030 -1252.76930040089 -0.000000000037 -1252.76930040 17 1.249280401380e+03 -4.995437587337e+03 1.470046546546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10494896e-03 1.66459927e-02 1.82875214e-01 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 16 15 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002697466 -0.001631133 0.075622433 -0.001372597 0.000982017 -0.028382597 -0.018511100 0.062488287 -0.031488563 0.060956613 -0.015440840 -0.036260752 -0.045880411 -0.045189931 -0.033467060 -0.014019081 0.024400076 -0.016408861 0.028346580 0.000161275 -0.016900075 -0.013236031 -0.023983923 -0.017902067 0.002935208 0.009845723 -0.000497028 0.004748214 -0.008132407 -0.000990705 -0.009324797 -0.001900675 0.000436465 0.018253673 -0.059091119 0.031686902 -0.059018261 0.013402758 0.035116574 0.043061803 0.043966759 0.033448067 -0.003719787 0.000400457 0.003471584 -0.000967548 -0.001135430 -0.006414051 0.002809919 0.005199300 0.001996674 -0.001469810 -0.000195666 -0.006211398 0.001031691 -0.003837910 0.003348109 0.001297703 0.000393440 -0.006314548 0.007628103 -0.000333262 -0.003372425 0.000808272 0.001632213 0.007916179 -0.002099091 -0.008189325 -0.001339154 0.000684874 0.000486692 0.008017584 -0.003885828 0.006405545 -0.002991574 -0.001755776 -0.000702921 0.007880289 0.075622433 0.022947353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1252.80356113230 -1252.80360220830 -0.000041076004 -1252.80360232249 -0.000000114188 -1252.80360260455 -0.000000282066 -1252.80360291687 -0.000000312319 -1252.80360294875 -0.000000031878 -1252.80360294896 -0.000000000213 -1252.80360294900 -0.000000000038 -1252.80360294902 -0.000000000015 -1252.80360295 9 1.247876290044e+03 -4.928318301776e+03 1.437507651158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 -88.068205 -76.464433 -14.036229 -14.036096 -14.036044 -9.981109 -9.980979 -9.980833 -9.975263 -9.975229 -9.975196 -9.971751 -9.971641 -9.971577 -7.668401 -6.440680 -5.695072 -5.680875 -5.680851 -4.657034 -4.655853 -4.655845 -0.859306 -0.858979 -0.858878 -0.804411 -0.771136 -0.770944 -0.711286 -0.646451 -0.645107 -0.644815 -0.532469 -0.507844 -0.507759 -0.489967 -0.479302 -0.478954 -0.472670 -0.424456 -0.423956 -0.423578 -0.396120 -0.395892 -0.391961 -0.371309 -0.370972 -0.335939 -0.322031 -0.319976 -0.319881 -0.316449 -0.312956 -0.312843 -0.311032 -0.310494 -0.310399 -0.221338 -0.221226 -0.063797 -0.051312 -0.045019 -0.044882 -0.030784 -0.030652 -0.030603 -0.008245 -0.007854 0.011689 0.035285 0.035877 0.041522 0.053996 0.086966 0.087306 0.103251 0.105404 0.106286 0.109478 0.113724 0.114786 0.142824 0.143790 0.158464 0.167754 0.172642 0.172924 0.190435 0.200422 0.201001 0.220994 0.221691 0.225308 0.258748 0.259305 0.259733 0.284626 0.285432 0.285985 0.306711 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3.164815 3.224060 3.359782 3.319530 3.200980 3.203915 2.640577 2.647488 2.530407 2.809598 2.802553 2.916082 2.766686 2.767550 2.894995 3.351927 3.375047 3.394428 3.374006 3.349787 3.244411 11.782957 11.494487 11.494490 13.837018 13.836807 13.683085 25.586503 29.590013 57.417349 57.416053 57.416013 57.403027 57.401004 57.400993 57.382618 57.380546 57.380491 80.061234 80.061234 80.061258 431.632858 495.005959 1.247876290044D+03 PT2749.600S 2017-06-28T09:45:12.000+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 S P N N N C C C C C C C C C H H H H H H H H H H H H -0.218684 0.434080 0.026154 0.025033 0.026362 -0.660981 -0.666730 -0.659000 -0.400302 -0.393912 -0.396557 -0.159862 -0.159131 -0.159692 0.305718 0.267901 0.295205 0.271961 0.306084 0.265272 0.255218 0.291429 0.258618 0.292566 0.262066 0.291187 0.00000 -9.98111 -9.98098 -9.98083 -9.97526 -9.97523 -9.97520 -9.97175 -9.97164 -9.97158 -7.66840 -6.44068 -5.69507 -5.68087 -5.68085 -4.65703 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180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74111 1.22725 0.97867 1.00956 1.06199 0.95226 1.80522 1.80520 1.78277 0.21126 0.21127 0.21455 0.76543 0.76509 0.48393 0.96101 0.96123 0.33845 0.74225 1.22727 0.95504 1.02600 0.94771 0.67462 1.83050 1.83051 1.83131 0.16567 0.16566 0.16377 0.56693 0.56701 0.59086 0.42042 0.42034 0.45015 1.16046 0.82960 0.95621 0.75201 0.83063 1.02470 0.84699 0.21875 0.16443 0.21792 1.16046 0.82960 0.95622 0.75202 1.01649 0.83563 0.85017 0.16885 0.21498 0.21716 1.16046 0.82960 0.95621 0.75195 0.93275 0.92299 0.84659 0.18788 0.19516 0.21809 1.17429 0.81423 0.71029 0.77273 0.93053 0.83273 0.90741 0.22424 0.10971 0.16361 1.17429 0.81423 0.71032 0.77241 0.87182 0.89286 0.90613 0.17912 0.15876 0.16089 1.17428 0.81423 0.71017 0.77312 0.84480 0.92015 0.90576 0.10247 0.23598 0.16070 1.17422 0.81426 0.72552 0.63937 0.93539 0.81546 0.94420 0.14409 0.03328 0.15080 1.17422 0.81426 0.72559 0.63904 0.85150 0.90277 0.94059 0.08549 0.09593 0.14655 1.17422 0.81426 0.72561 0.63887 0.84387 0.91059 0.94045 0.04177 0.14094 0.14579 1.17465 0.81381 0.78719 0.32398 0.78877 0.91839 0.79737 0.21336 0.12018 0.20217 1.17465 0.81381 0.78717 0.32424 0.90966 0.79512 0.79980 0.12617 0.20884 0.20061 1.17465 0.81381 0.78718 0.32432 0.85994 0.84706 0.79752 0.16252 0.17114 0.20214 0.50502 0.20814 0.50496 0.22330 0.50513 0.20867 0.50497 0.22267 0.50516 0.20910 0.50501 0.22214 0.50383 0.23957 0.49407 0.21204 0.50378 0.23943 0.49427 0.21155 0.50372 0.23883 0.49417 0.21183 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 S P N N N C C C C C C C C C H H H H H H H H H H H H -0.276251 0.423968 -0.001689 -0.001583 -0.001677 -0.639777 -0.640823 -0.641660 -0.376568 -0.375961 -0.376373 -0.139882 -0.140072 -0.140273 0.286836 0.271738 0.286202 0.272351 0.285742 0.272848 0.256606 0.293888 0.256788 0.294178 0.257449 0.293996 0.00000 2.12428521e-02 1.35591126e-02 -5.17984926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0540 0.0345 -1.3166 1.3181 -135.8235 -136.5708 -105.0901 0.3884 0.3573 -0.1907 -9.9953 -10.7427 20.7381 0.3884 0.3573 -0.1907 -20.9767 -146.2640 -105.4351 24.3156 148.4418 12.4501 -1.2528 -0.1754 12.6172 -2.0463 -4230.9635 -4302.4163 -729.1114 1.1322 28.2908 15.2657 113.0579 13.7689 1.8244 -1430.3180 -635.3960 -642.9408 -110.5212 7.4116 3.9980 0 -1252.8036029 7.579E-9 6.777E-5 -7.4312958,-7.9869459,15.4182418,0.2887496,0.2656522,-0.1417999 C01 [X(C9H12N3P1S1)] 0.0212429 0.0135591 -0.5179849 @ -0.000031287 0.000004471 0.000054603 -0.000029236 -0.000004970 -0.000227703 -0.000031634 0.000093277 -0.000048149 0.000095605 -0.000065411 -0.000093227 -0.000085663 -0.000041287 -0.000105217 0.000097397 -0.000149870 0.000079759 -0.000094175 0.000037055 0.000160361 0.000124497 0.000117891 0.000105496 0.000037482 0.000037151 0.000000133 -0.000008138 0.000005881 -0.000078545 -0.000037049 0.000016127 -0.000053174 0.000030271 -0.000102728 0.000001807 -0.000052096 0.000066762 0.000214044 0.000082241 -0.000003229 0.000175539 -0.000012593 0.000018255 0.000020712 -0.000049257 0.000010770 -0.000049406 0.000003902 0.000015107 -0.000059089 0.000019474 -0.000034793 -0.000012490 0.000009438 -0.000011095 -0.000024290 -0.000038959 -0.000018128 -0.000032466 -0.000005338 0.000004474 0.000000683 -0.000015157 -0.000006944 -0.000009214 -0.000014286 -0.000010429 -0.000007660 0.000008793 0.000012766 0.000011990 0.000008665 0.000010065 -0.000010798 -0.000012899 -0.000001167 -0.000013701 213.1551609999999 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000099397 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.1551609999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31163.inp" -scrdir="/scratch/" chk=000099397-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 000099397 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 32 31 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 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 1 2 2 2 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 (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| 0.000462 0.000107 0.090125 0.033907 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.299954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.1307975276 180 408 180 59 59 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 26 26 26 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 0 213.1551609999999 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.107887 0.000000 5.997096 5.313871 0.000000 6.009424 5.313662 9.136986 0.000000 6.005590 5.315054 9.098735 9.064047 0.000000 3.346180 1.897036 3.530722 6.460834 6.155929 0.000000 3.345447 1.896903 6.166150 3.528376 6.444828 3.023482 0.000000 3.349454 1.897305 6.446052 6.136688 3.530563 3.015872 3.015812 0.000000 3.501839 2.853889 2.665385 6.815883 7.504554 1.549704 3.736848 4.385739 0.000000 3.495368 2.851115 7.510142 2.665348 6.781767 4.389334 1.549613 3.727784 4.944022 0.000000 3.492905 2.852987 6.804885 7.471287 2.665363 3.743757 4.379581 1.549666 4.952037 4.920260 0.000000 4.858378 4.183329 1.193151 8.071075 8.321294 2.493401 5.049957 5.462278 1.472251 6.351543 5.902256 0.000000 4.864965 4.182512 8.347277 1.193136 8.012054 5.473566 2.491795 5.026883 5.906851 1.472236 6.317653 7.234930 0.000000 4.861621 4.183782 8.042345 8.287087 1.193157 5.044876 5.459194 2.493021 6.350326 5.875829 1.472225 7.216147 7.184822 0.000000 3.694506 2.457775 3.538679 7.426047 5.628150 1.104258 3.917741 2.996191 2.190407 5.212535 3.324770 2.707164 6.395463 4.547582 0.000000 4.260508 2.477419 3.701977 6.264378 6.464161 1.105091 2.991747 3.312419 2.209651 4.513109 4.309937 2.830779 5.392255 5.444766 1.790944 0.000000 3.698585 2.460490 5.645063 3.550323 7.417673 3.008542 1.104147 3.912836 3.317922 2.190005 5.211430 4.557517 2.716048 6.389296 4.060923 2.894185 0.000000 4.258574 2.476514 6.480489 3.683200 6.244263 3.322609 1.105090 2.978768 4.304184 2.209825 4.500174 5.454062 2.817275 5.373930 4.114487 2.963764 1.791019 0.000000 3.715985 2.461044 7.413952 5.592684 3.545280 3.907909 2.987327 1.104297 5.211258 3.302185 2.190668 6.386984 4.516170 2.712110 4.047642 4.095257 4.041406 2.858090 0.000000 4.257428 2.475864 6.234112 6.465432 3.694704 2.969977 3.327199 1.105145 4.493668 4.311428 2.209883 5.365203 5.446566 2.824898 2.862105 2.942392 4.117054 2.968183 1.790487 0.000000 3.753826 3.116000 3.199308 6.099771 8.180015 2.204574 3.423684 4.841319 1.106498 4.556503 5.630068 2.106465 5.304240 7.028463 3.113057 2.536442 2.720726 4.063326 5.501000 4.972909 0.000000 2.878201 2.945688 3.216434 7.117301 7.454096 2.183853 4.102119 4.517925 1.108637 5.057771 4.817500 2.122781 6.141218 6.270395 2.574297 3.110755 3.801857 4.843280 5.327718 4.855036 1.775232 0.000000 3.717792 3.096503 8.172305 3.201392 6.043272 4.832151 2.204413 3.401162 5.610557 1.106444 4.505211 7.016813 2.107695 5.248192 5.488357 4.981791 3.113363 2.545866 2.697531 4.067631 5.390587 5.669012 0.000000 2.887658 2.955847 7.451337 3.217161 7.112458 4.523549 2.183688 4.116763 4.808834 1.108445 5.060047 6.265785 2.123671 6.138737 5.329722 4.874247 2.563868 3.111870 3.820309 4.865209 4.415840 4.699639 1.774108 0.000000 3.714701 3.105446 6.079986 8.154698 3.200851 3.429535 4.836570 2.204518 4.554194 5.598965 1.106412 5.290041 7.001220 2.107308 2.729898 4.077457 5.503946 4.984875 3.113588 2.541478 5.397255 4.410861 5.349571 5.677993 0.000000 2.881213 2.951770 7.131360 7.404474 3.216483 4.127491 4.503828 2.183939 5.089646 4.771987 1.108548 6.161405 6.222134 2.123438 3.832103 4.862184 5.319178 4.851930 2.570569 3.111520 5.712381 4.733199 4.345525 4.690870 1.773579 0.000000 C9H12N3PS 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 0 213.1551609999999 AuxInfo=1/0/N:9,10,11,12,13,14,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.2,5.2,6.2,10.1,11.1,12.1,13.4,14.1/rA:26S1P4N1N1N1CCCCCCC2C2C2HHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;s6;s7;s8;s3s9;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791141 0.3743230 0.2233583 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= 6786 NPrTT= 33224 LenC2= 6006 LenP2D= 18908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.44D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1252.51678107198 -1252.48226628760 0.034514784376 -1252.65205867724 -0.169792389634 -1252.30128709267 0.350771584563 -1252.77751117794 -0.476224085264 -1252.80295930261 -0.025448124674 -1252.80359317286 -0.000633870248 -1252.80360922371 -0.000016050849 -1252.80361125407 -0.000002030358 -1252.80356918861 0.000042065457 -1252.80356744060 0.000001748013 -1252.80356963309 -0.000002192494 -1252.80356963911 -0.000000006020 -1252.80356964301 -0.000000003896 -1252.80356964364 -0.000000000635 -1252.80356964367 -0.000000000026 -1252.80356964371 -0.000000000044 -1252.80356964372 -0.000000000003 -1252.80356964 18 1.247876386786e+03 -4.928318623514e+03 1.437507869556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 2.43D+02 6.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.77D+02 3.33D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 9.47D-01 1.20D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 7.34D-04 3.82D-03. 55 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 1.04D-07 3.16D-05. 8 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 9.99D-12 3.39D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.89D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.263 0.239 161.214 0.256 -0.071 130.562 264.363 0.859 262.607 1.001 -0.274 287.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1196.300S 2017-06-28T09:50:36.000+02:00 -88.06818 -76.46442 -14.03623 -14.03610 -14.03605 -9.98112 -9.98098 -9.98084 -9.97528 -9.97523 -9.97519 -9.97176 -9.97164 -9.97158 -7.66838 -6.44067 -5.69505 -5.68085 -5.68083 -4.65702 -4.65585 -4.65584 -0.85931 -0.85898 -0.85888 -0.80441 -0.77114 -0.77095 -0.71129 -0.64644 -0.64511 -0.64482 -0.53247 -0.50785 -0.50776 -0.48997 -0.47930 -0.47896 -0.47267 -0.42446 -0.42396 -0.42358 -0.39612 -0.39589 -0.39196 -0.37131 -0.37097 -0.33593 -0.32203 -0.31998 -0.31988 -0.31645 -0.31296 -0.31285 -0.31103 -0.31050 -0.31040 -0.22131 -0.22121 -0.06379 -0.05132 -0.04502 -0.04488 -0.03079 -0.03065 -0.03061 -0.00824 -0.00784 0.01169 0.03528 0.03588 0.04151 0.05399 0.08696 0.08731 0.10325 0.10540 0.10629 0.10947 0.11372 0.11479 0.14282 0.14379 0.15847 0.16775 0.17264 0.17292 0.19043 0.20042 0.20100 0.22098 0.22169 0.22531 0.25874 0.25931 0.25973 0.28463 0.28542 0.28599 0.30671 0.31189 0.31278 0.33259 0.33269 0.34502 0.35987 0.38279 0.38322 0.39597 0.39748 0.39798 0.43452 0.43488 0.44570 0.47622 0.49115 0.49164 0.51087 0.55125 0.56157 0.56194 0.58060 0.60295 0.60337 0.61653 0.61687 0.62031 0.65606 0.68072 0.68263 0.74120 0.74180 0.74456 0.79898 0.82815 0.82847 0.85673 0.87710 0.87791 0.87840 0.94716 0.95788 0.95856 1.02542 1.02710 1.03344 1.08528 1.08658 1.11477 1.14522 1.14697 1.16802 1.26577 1.27350 1.27397 1.30031 1.30146 1.32081 4.73986 4.79459 4.79558 5.16507 5.16562 5.20366 6.40087 7.29906 22.41217 22.41477 22.41524 22.52716 22.54905 22.54956 22.60387 22.61042 22.61095 31.46060 31.46069 31.46116 166.81083 191.50025 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 S P N N N C C C C C C C C C H H H H H H H H H H H H -0.276503 0.424192 -0.001678 -0.001580 -0.001675 -0.639940 -0.640616 -0.641641 -0.376454 -0.376193 -0.376358 -0.139892 -0.140077 -0.140276 0.286873 0.271776 0.286172 0.272343 0.285731 0.272835 0.256593 0.293884 0.256822 0.294235 0.257445 0.293982 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 S P N N N C C C C C C C C C -0.276503 0.424192 -0.001678 -0.001580 -0.001675 -0.081291 -0.082100 -0.083075 0.174024 0.174863 0.175069 -0.139892 -0.140077 -0.140276 0.00000 9.92801113e-03 -2.91494833e-02 -5.17967560e-01 1.62263307e+02 2.38519890e-01 1.61214118e+02 2.55690795e-01 -7.05885910e-02 1.30562410e+02 -9.4017 -4.2044 -0.0022 -0.0018 -0.0017 6.4148 25.1896 28.3124 40.0870 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 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 25.1129 27.9869 40.0356 50.8656 63.7874 73.5372 99.3463 101.6470 112.8672 166.8497 168.1859 184.9649 196.2164 202.4878 248.6114 357.5901 358.9392 368.7008 371.9349 372.4950 437.6916 493.0545 494.1979 527.2723 694.9870 705.5276 706.6178 757.8788 760.1149 760.8562 920.6396 927.7452 927.9086 966.4363 968.1171 970.5520 1033.8302 1035.1258 1037.0258 1138.6939 1142.4670 1150.9785 1232.4063 1233.2763 1236.5437 1277.9035 1279.8741 1280.7155 1328.9128 1329.4161 1332.3463 1424.0751 1431.4287 1433.6995 1450.3997 1451.4124 1451.9860 2201.9227 2202.0568 2202.2358 2982.9041 2984.1975 2985.3816 3015.1872 3015.5242 3017.1280 3043.5838 3044.1554 3045.1481 3090.5134 3091.2877 3092.2295 8.9235 10.1781 7.1217 2.9339 2.8225 2.8675 4.6276 5.3518 3.5608 7.6055 7.7736 7.0812 2.9636 2.8618 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