Gaussian 09 GINC-KIMIK2024 CBGUSER 000237557 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.0691 0 1 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23205.inp" -scrdir="/scratch/" chk=000237557.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 5 10 8 10 8 10 19 6 8 11 7 12 13 9 14 15 16 17 18 1.477 1.3899 1.2001 1.1957 1.4228 1.4281 1.0183 1.521 1.5401 1.1123 1.5352 1.1114 1.1105 1.5249 1.1109 1.1078 1.0967 1.0962 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 10 1 1 1 6 6 8 5 5 5 7 7 12 6 6 6 9 9 14 2 2 4 7 7 7 16 16 17 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 19 19 6 8 11 8 11 11 7 12 13 12 13 13 9 14 15 14 15 15 4 5 5 16 17 18 17 18 18 3 4 4 110.971 112.2349 124.4936 123.2709 108.4509 104.4442 104.4437 112.8082 113.8139 112.0101 111.3781 109.4473 110.0651 110.2954 109.5329 105.9803 111.3907 109.3156 110.1966 109.9746 109.8376 105.9814 124.8589 130.3318 104.809 111.82 111.9559 110.9957 107.4702 107.0832 107.2555 123.2834 107.5198 129.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 10 10 19 19 8 8 19 19 1 1 1 8 8 8 11 11 11 1 1 6 6 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 10 10 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 8 11 3 4 2 5 2 5 1 3 1 3 7 12 13 7 12 13 7 12 13 2 4 2 4 2 4 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 -119.0449 1.4813 119.2548 179.0679 -1.394 -179.6424 0.1947 0.6215 -179.5413 0.7272 -179.771 -179.533 -0.0312 -70.2373 167.5378 51.4469 174.5761 52.3512 -63.7397 45.5266 -76.6982 167.2108 178.8498 -0.9749 -63.578 116.5973 66.3959 -113.4287 178.451 56.7119 -59.3791 -59.8151 178.4457 62.3548 56.4582 -65.2809 178.6282 -60.7467 59.9218 179.7424 60.6093 -178.7223 -58.9016 176.8762 -62.4553 57.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15813 LenC2= 2923 LenP2D= 10521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.22D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00341 0.00436 0.00565 0.01347 0.01363 0.02100 0.03503 0.03594 0.04491 0.04847 0.04869 0.05424 0.05533 0.05559 0.05677 0.08217 0.08334 0.08419 0.11933 0.12128 0.14407 0.15870 0.16001 0.16011 0.16255 0.20214 0.21914 0.22014 0.23672 0.25155 0.26457 0.27359 0.29039 0.29892 0.30794 0.31040 0.32424 0.32502 0.32537 0.32749 0.32936 0.34023 0.34077 0.34644 0.37552 0.40537 0.44110 0.45223 0.81672 1.03681 RFO step: Lambda=-3.51026995D-06. 1 2 3 0.00142614 0.00000314 0.00000000 0.00000302 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.83870 2.66599 2.36138 2.33562 2.65127 2.68066 1.92854 2.90132 2.90983 2.09028 2.91910 2.09406 2.09267 2.91554 2.09048 2.09577 2.08968 2.09017 2.08735 1.91370 1.98630 2.17116 2.12565 1.93406 1.82122 1.85945 1.98729 1.93452 1.92009 1.96634 1.87166 1.90301 1.92822 1.92245 1.86892 1.95522 1.90467 1.90634 1.91933 1.91423 1.86162 2.22180 2.22884 1.83253 1.93870 1.94240 1.93886 1.88050 1.87931 1.88135 2.17994 1.87101 2.23219 -2.14218 0.00378 2.03514 3.12726 -0.00451 3.13387 -0.00117 0.00535 -3.12968 0.00361 -3.12777 3.13251 0.00112 -1.16069 2.99719 0.97926 3.07589 0.95058 -1.06735 0.90002 -1.22529 3.03998 -3.13656 -0.00156 -1.02568 2.10932 1.15789 -1.99030 3.11681 0.98710 -1.04196 -1.07342 3.08006 1.05099 0.98780 -1.14190 3.11222 -1.06091 1.03439 3.13086 1.06040 -3.12749 -1.03102 3.10239 -1.08549 1.01097 0.00025 -0.00005 0.00027 0.00015 -0.00009 0.00021 0.00011 -0.00012 0.00017 -0.00010 0.00004 -0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00012 0.00013 0.00009 -0.00016 -0.00006 0.00000 0.00006 -0.00014 0.00005 0.00006 0.00018 -0.00001 -0.00014 0.00008 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00007 0.00016 -0.00022 0.00000 0.00017 0.00005 0.00029 -0.00023 -0.00020 -0.00010 -0.00017 -0.00007 0.00021 -0.00033 0.00018 -0.00036 0.00003 0.00003 0.00005 -0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00003 0.00006 -0.00004 0.00002 -0.00008 0.00003 -0.00007 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00108 0.00040 -0.00013 0.00032 0.00052 -0.00065 0.00001 0.00054 0.00014 0.00008 -0.00011 -0.00005 0.00011 -0.00016 0.00006 0.00003 -0.00002 -0.00002 -0.00002 0.00023 -0.00005 -0.00035 0.00040 0.00021 0.00004 0.00046 -0.00053 0.00021 -0.00033 -0.00004 0.00020 -0.00028 -0.00003 -0.00016 0.00034 -0.00004 0.00004 -0.00023 -0.00004 0.00010 0.00018 -0.00033 0.00043 -0.00016 0.00006 -0.00005 -0.00004 -0.00005 0.00005 0.00003 -0.00003 -0.00010 0.00015 0.00461 0.00411 0.00395 0.00365 -0.00398 -0.00541 0.00033 -0.00520 0.00055 0.00228 -0.00565 0.00207 -0.00586 -0.00392 -0.00400 -0.00436 -0.00377 -0.00384 -0.00420 -0.00308 -0.00315 -0.00351 0.00316 -0.00263 0.00314 -0.00265 0.00275 -0.00304 0.00008 0.00013 0.00002 0.00029 0.00034 0.00023 0.00058 0.00063 0.00052 0.00002 -0.00004 -0.00007 0.00001 -0.00005 -0.00007 0.00026 0.00021 0.00018 0.00177 -0.00057 0.00036 -0.00034 -0.00099 0.00106 0.00011 -0.00094 0.00001 -0.00023 0.00018 0.00001 -0.00010 0.00018 -0.00010 0.00000 0.00017 0.00018 0.00012 -0.00080 -0.00012 0.00054 -0.00042 -0.00048 0.00012 -0.00044 0.00129 -0.00040 -0.00017 0.00016 -0.00064 0.00044 0.00003 0.00036 -0.00039 -0.00001 -0.00004 0.00021 0.00015 -0.00015 -0.00016 0.00046 -0.00071 0.00025 -0.00014 0.00006 -0.00011 0.00014 0.00002 0.00004 0.00011 0.00055 -0.00064 -0.00124 0.00012 -0.00021 0.00152 -0.00035 -0.00041 -0.00040 -0.00046 -0.00045 0.00049 -0.00147 0.00055 -0.00141 0.00585 0.00615 0.00673 0.00519 0.00548 0.00607 0.00474 0.00504 0.00562 0.00016 0.00016 0.00037 0.00037 0.00069 0.00069 0.00046 0.00031 0.00041 -0.00023 -0.00037 -0.00028 -0.00047 -0.00062 -0.00053 -0.00017 -0.00004 -0.00002 -0.00012 0.00000 0.00002 -0.00032 -0.00019 -0.00017 0.00070 -0.00017 0.00023 -0.00002 -0.00048 0.00041 0.00011 -0.00040 0.00014 -0.00015 0.00007 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00015 0.00016 0.00010 -0.00057 -0.00016 0.00018 -0.00002 -0.00027 0.00016 0.00002 0.00076 -0.00019 -0.00050 0.00012 -0.00044 0.00016 0.00001 0.00019 -0.00006 -0.00006 0.00000 -0.00002 0.00011 -0.00005 0.00002 0.00013 -0.00028 0.00009 -0.00008 0.00001 -0.00015 0.00009 0.00007 0.00007 0.00008 0.00045 -0.00049 0.00337 0.00423 0.00375 0.00518 -0.00433 -0.00582 -0.00006 -0.00566 0.00010 0.00277 -0.00711 0.00262 -0.00727 0.00193 0.00215 0.00237 0.00142 0.00164 0.00186 0.00166 0.00188 0.00210 0.00332 -0.00247 0.00352 -0.00227 0.00344 -0.00235 0.00054 0.00044 0.00043 0.00006 -0.00004 -0.00005 0.00011 0.00001 0.00000 -0.00015 -0.00008 -0.00009 -0.00011 -0.00004 -0.00005 -0.00005 0.00002 0.00001 2.83940 2.66582 2.36161 2.33560 2.65079 2.68107 1.92865 2.90092 2.90998 2.09013 2.91917 2.09402 2.09268 2.91557 2.09044 2.09581 2.08983 2.09033 2.08745 1.91313 1.98614 2.17134 2.12563 1.93378 1.82138 1.85947 1.98805 1.93433 1.91959 1.96646 1.87122 1.90318 1.92823 1.92264 1.86886 1.95516 1.90468 1.90632 1.91944 1.91419 1.86164 2.22193 2.22856 1.83262 1.93862 1.94241 1.93871 1.88059 1.87938 1.88141 2.18002 1.87146 2.23170 -2.13881 0.00800 2.03889 3.13244 -0.00885 3.12804 -0.00123 -0.00031 -3.12958 0.00638 -3.13489 3.13512 -0.00615 -1.15876 2.99934 0.98164 3.07731 0.95222 -1.06548 0.90168 -1.22341 3.04208 -3.13324 -0.00403 -1.02216 2.10705 1.16133 -1.99265 3.11735 0.98755 -1.04153 -1.07336 3.08002 1.05094 0.98791 -1.14189 3.11222 -1.06106 1.03431 3.13077 1.06029 -3.12753 -1.03107 3.10234 -1.08548 1.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000106 0.004517 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.137417e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 5 10 8 10 8 10 19 6 8 11 7 12 13 9 14 15 16 17 18 1.5022 1.4108 1.2496 1.236 1.403 1.4185 1.0205 1.5353 1.5398 1.1061 1.5447 1.1081 1.1074 1.5428 1.1062 1.109 1.1058 1.1061 1.1046 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 8 8 10 1 1 1 6 6 8 5 5 5 7 7 12 6 6 6 9 9 14 2 2 4 7 7 7 16 16 17 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 19 19 6 8 11 8 11 11 7 12 13 12 13 13 9 14 15 14 15 15 4 5 5 16 17 18 17 18 18 3 4 4 109.647 113.8067 124.3982 121.7908 110.8133 104.3485 106.5386 113.8632 110.8399 110.0131 112.6632 107.2382 109.0346 110.4789 110.1483 107.0811 112.0257 109.1297 109.2255 109.9695 109.6775 106.6631 127.2995 127.7029 104.9964 111.0795 111.2914 111.0883 107.7449 107.6764 107.7931 124.9015 107.2008 127.8949 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002 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 10 10 10 5 5 10 10 19 19 8 8 19 19 1 1 1 8 8 8 11 11 11 1 1 6 6 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 10 10 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 8 11 3 4 2 5 2 5 1 3 1 3 7 12 13 7 12 13 7 12 13 2 4 2 4 2 4 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 -122.738 0.2163 116.605 179.1787 -0.2585 179.5573 -0.0668 0.3066 -179.3175 0.2068 -179.2082 179.4794 0.0644 -66.5027 171.7261 56.1076 176.2352 54.464 -61.1545 51.5675 -70.2037 174.1778 -179.7115 -0.0894 -58.7671 120.855 66.3423 -114.0356 178.5802 56.5569 -59.6997 -61.5026 176.4742 60.2175 56.597 -65.4263 178.3171 -60.7855 59.2663 179.385 60.7565 -179.1917 -59.073 177.754 -62.1942 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.565005 0.000000 2.277171 4.629951 0.000000 2.272954 2.327289 2.372211 0.000000 1.476954 2.490875 3.505233 2.348696 0.000000 2.432461 3.179385 4.445236 3.435372 1.521016 0.000000 3.024037 4.589051 5.170724 4.687245 2.524418 1.535199 0.000000 2.384968 1.200067 3.527589 1.422784 1.540100 2.549812 3.907660 0.000000 4.374770 5.604053 6.351753 5.877086 3.878536 2.527814 1.524907 5.076628 0.000000 1.389893 3.512578 1.195695 1.428099 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0.05725 0.02824 -0.01844 -0.21669 -0.31499 0.13332 -0.12925 -0.07142 0.32729 -0.09897 -0.24818 0.18458 -0.14328 0.14441 0.15633 -0.07055 0.01392 0.93594 0.03309 0.07959 -0.80780 0.17075 0.95852 -3.00576 0.35215 -0.03832 0.16089 -0.37925 -0.42849 -0.01779 -0.35540 0.29213 -0.08235 0.02483 0.16515 -0.11287 0.09898 -0.04993 0.08044 -0.05606 0.91884 0.68349 -0.10563 0.02717 -0.22174 0.01092 -0.02383 0.01695 -0.03844 -0.04636 -0.02568 0.02552 -0.01327 0.00936 0.01914 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13240 0.85925 0.95535 0.88992 1.06306 1.11257 1.24917 0.23895 0.30047 0.41122 1.13245 0.85920 0.97722 0.82571 1.26974 1.08031 1.05975 0.41425 0.18046 0.35419 1.13247 0.85920 0.97968 0.81268 1.18407 1.15072 1.07633 0.34032 0.26643 0.35747 1.15918 0.83112 0.83113 0.71631 1.01746 0.96721 1.13095 0.24487 0.10577 0.45039 1.17443 0.81394 0.75024 0.59575 0.90072 0.69958 0.96406 0.05203 -0.00918 0.22177 1.17428 0.81420 0.72881 0.61072 0.85352 0.92603 0.89361 0.03430 0.19019 0.14017 1.17427 0.81430 0.72423 0.60564 0.86310 0.91057 0.89340 0.04697 0.17469 0.13959 1.17452 0.81399 0.79463 0.22163 0.85342 0.89150 0.75771 0.11466 0.07268 0.13483 1.17421 0.81435 0.72552 0.67938 0.88938 0.92581 0.90761 0.16181 0.22400 0.20162 1.17444 0.81440 0.79968 0.11696 0.82756 0.87769 0.79923 0.12623 0.10158 0.13659 0.50658 0.22862 0.50695 0.26278 0.50817 0.27274 0.51033 0.25520 0.51418 0.28798 0.51397 0.26729 0.51440 0.27201 0.51384 0.25945 0.48132 0.16125 -1.7029 -1.3925 0.0973 2.2020 -54.7475 -75.1879 -56.1412 -5.7855 -1.0288 0.6987 7.2780 -13.1624 5.8843 -5.7855 -1.0288 0.6987 33.4758 12.8309 5.0096 -13.1929 -20.3345 -1.0343 10.9927 -1.8062 1.4394 4.9351 -1510.4074 -659.0873 -125.5016 -49.6927 -21.6869 14.0887 16.5024 -2.2565 5.8213 -381.9903 -277.7914 -114.4964 21.2014 5.0058 3.1410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.624303 0.000000 2.348029 4.709462 0.000000 2.277323 2.377945 2.386127 0.000000 1.502177 2.507188 3.574491 2.336115 0.000000 2.500538 3.172657 4.596048 3.482839 1.535311 0.000000 3.083152 4.610514 5.320396 4.731307 2.563393 1.544722 0.000000 2.402920 1.249590 3.554180 1.402989 1.539817 2.577020 3.949976 0.000000 4.470336 5.619938 6.558046 5.957922 3.933805 2.560091 1.542839 5.136780 0.000000 1.410784 3.566629 1.235957 1.418542 2.381581 3.499711 4.382859 2.363754 5.674781 0.000000 2.103816 2.903318 4.194563 3.044505 1.106128 2.188386 2.763938 2.181827 4.223304 3.066272 0.000000 3.432316 2.881461 5.455531 3.936813 2.143242 1.108129 2.193598 2.748461 2.830483 4.287356 2.557871 0.000000 2.708172 3.456621 4.398214 3.445775 2.166218 1.107393 2.188820 2.829119 2.786231 3.431396 3.092217 1.781895 0.000000 2.712749 5.126328 4.791840 4.719322 2.776970 2.174834 1.106232 4.240261 2.184004 4.047639 3.028010 3.098793 2.550983 0.000000 3.485979 4.781773 5.821773 5.126998 2.804317 2.178155 1.109035 4.220825 2.182344 4.839165 2.549621 2.524541 3.099055 1.776877 0.000000 4.603694 5.840001 6.432598 5.972603 4.252482 2.832419 2.197816 5.312598 1.105809 5.653192 4.781163 3.213209 2.605346 2.544065 3.108543 0.000000 5.096346 5.522537 7.230999 6.290091 4.262784 2.823775 2.200691 5.284297 1.106072 6.240430 4.487990 2.643613 3.132174 3.111083 2.553671 1.786550 0.000000 5.139671 6.609042 7.228641 6.850550 4.752840 3.523128 2.197000 6.073878 1.104580 6.425445 4.892424 3.837188 3.808388 2.532826 2.522476 1.784566 1.786106 0.000000 3.246473 2.740981 2.717467 1.020538 3.328803 4.406067 5.716756 2.151196 6.885842 2.139879 3.990905 4.758811 4.264070 5.713757 6.127280 6.835112 7.173428 7.810325 0.000000 2.0285920 0.8256980 0.6217519 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3081 NPrTT= 15813 LenC2= 2914 LenP2D= 10463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.22D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.543214015382 -513.340218938034 0.202995077347 -513.744623875252 -0.404404937218 -513.841097311834 -0.096473436582 -513.849055134525 -0.007957822691 -513.853782960869 -0.004727826344 -513.854098598926 -0.000315638057 -513.854128298287 -0.000029699361 -513.854131982118 -0.000003683831 -513.854076987533 0.000054994585 -513.854076906039 0.000000081494 -513.854077089729 -0.000000183690 -513.854077114315 -0.000000024586 -513.854077125265 -0.000000010951 -513.854077125937 -0.000000000672 -513.854077125943 -0.000000000006 -513.854077125963 -0.000000000020 -513.854077126 17 5.120032790587e+02 -2.272351431802e+03 7.113263936517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25684010. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.69987693e-01 -5.47860286e-01 3.82897141e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007358127 0.007988636 0.004715918 -0.007464228 -0.075703708 -0.001190590 0.041722623 0.050677141 -0.016057625 -0.013267416 0.007680336 0.005234064 0.003066336 -0.002570428 0.002231608 -0.008141089 -0.006533201 -0.000799550 0.001715857 0.005833532 0.002633752 0.017435666 0.068956854 0.001331165 -0.006082656 0.002870465 -0.000061867 -0.020602658 -0.048847969 0.007783522 -0.002469466 -0.006117432 -0.005741514 0.001159040 0.001360855 0.002202916 0.002447565 -0.000030656 0.002466912 -0.000302841 -0.002586352 -0.000714397 0.000537189 -0.001723779 0.000375445 0.002135850 0.002007807 -0.005487793 -0.001560726 -0.006524902 -0.000153486 -0.004069944 0.003040388 0.001994953 0.001099024 0.000222412 -0.000763433 0.075703708 0.018320731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.863034592379 -513.863109507870 -0.000074915491 -513.863104615921 0.000004891948 -513.863110444568 -0.000005828646 -513.863060255430 0.000050189138 -513.863060189932 0.000000065498 -513.863060365619 -0.000000175687 -513.863060377382 -0.000000011763 -513.863060397721 -0.000000020339 -513.863060398165 -0.000000000443 -513.863060398188 -0.000000000023 -513.863060398196 -0.000000000008 -513.863060398 12 5.115551933838e+02 -2.259199393746e+03 7.050117775565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25682875. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.831026 -18.786126 -18.783124 -14.081291 -10.081284 -10.049512 -9.998546 -9.924818 -9.908541 -9.893558 -1.049954 -0.994220 -0.971876 -0.887936 -0.754716 -0.696471 -0.630561 -0.606077 -0.585890 -0.546244 -0.508740 -0.469625 -0.441225 -0.421966 -0.409790 -0.402568 -0.393455 -0.378828 -0.370459 -0.357613 -0.344748 -0.325079 -0.309771 -0.299318 -0.278830 -0.275064 -0.271281 -0.241655 -0.084930 -0.025626 0.011535 0.046928 0.071279 0.088297 0.097991 0.109978 0.117003 0.130659 0.139808 0.150111 0.164385 0.168375 0.177397 0.189472 0.197240 0.207950 0.218525 0.238834 0.249697 0.261124 0.267185 0.276836 0.286844 0.305396 0.309344 0.320560 0.335317 0.345561 0.371421 0.390322 0.397381 0.411173 0.443497 0.453980 0.471660 0.485486 0.522995 0.555278 0.568084 0.600340 0.651749 0.679638 0.747697 0.757124 0.765489 0.779789 0.796533 0.820150 0.839131 0.862570 0.872054 0.913177 0.961098 0.976970 0.992349 1.032566 1.060781 1.068828 1.092228 1.112888 1.178764 1.212970 1.224554 1.304877 1.400217 1.599825 1.653431 1.694728 22.310242 22.384587 22.508081 22.555560 22.617911 22.648989 31.409182 41.474576 41.499576 41.511729 29.115771 29.117164 29.117207 22.043639 15.959063 15.956332 15.957290 15.957089 15.958639 15.957596 2.308808 2.626598 2.734317 2.310004 1.548545 1.576430 1.604597 1.828741 1.686860 1.312592 1.598618 1.366278 1.425451 1.252990 2.413756 1.276703 2.336184 1.672233 1.350675 1.867513 1.457598 1.428121 1.218315 1.096315 2.162168 2.326598 2.409210 2.441588 2.278364 2.436151 2.183969 1.821621 1.037918 1.344536 1.802478 1.115932 1.644325 1.436478 1.891953 1.401127 1.387982 1.783232 1.228654 1.420345 1.326960 1.377293 1.758422 1.156767 1.729831 1.430638 1.406360 1.630068 1.559814 1.586640 1.548356 2.801052 1.645067 1.420174 1.879925 2.297662 1.615287 1.932433 2.241239 3.060575 2.721501 3.178951 2.047943 2.091259 1.808780 2.648374 2.195489 2.393187 2.644306 2.582834 2.636997 2.695130 3.051982 2.766161 2.701208 2.867528 2.911983 2.961888 2.909170 3.054485 2.812297 2.744724 2.634519 2.724699 2.620512 2.704151 2.734049 2.842972 2.739429 3.524189 2.900532 5.034956 5.147295 5.268836 57.396962 57.411009 57.404551 57.403919 57.391274 57.372753 80.077037 105.849097 105.844593 105.843726 5.115551933838D+02 PT494.200S Tue Jan 9 22:37:20 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C 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1.17876 1.21297 1.22455 1.30488 1.40022 1.59982 1.65343 1.69473 22.31024 22.38459 22.50808 22.55556 22.61791 22.64899 31.40918 41.47458 41.49958 41.51173 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 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 -18.83103 -18.78613 -18.78312 -14.08129 -10.08128 -10.04951 -9.99855 -9.92482 -9.90854 -9.89356 -1.04995 -0.99422 -0.97188 -0.88794 -0.75472 -0.69647 -0.63056 -0.60608 -0.58589 -0.54624 -0.50874 -0.46963 -0.44123 -0.42197 -0.40979 -0.40257 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13247 0.85920 0.95847 0.90384 1.04139 1.10579 1.25116 0.24041 0.30826 0.42169 1.13255 0.85912 0.98053 0.85018 1.27635 1.04042 1.05239 0.43246 0.20117 0.36756 1.13256 0.85913 0.98323 0.83571 1.15936 1.14609 1.06928 0.34099 0.29214 0.37071 1.15917 0.83112 0.83357 0.70586 1.02167 0.97157 1.13022 0.23332 0.09201 0.44426 1.17446 0.81394 0.75034 0.59951 0.89804 0.68781 0.96642 0.04824 -0.00624 0.21878 1.17429 0.81422 0.72895 0.61646 0.84277 0.92557 0.89762 0.03177 0.17590 0.14821 1.17429 0.81430 0.72415 0.61244 0.85633 0.90938 0.89267 0.05016 0.17052 0.14007 1.17456 0.81404 0.79389 0.23335 0.85079 0.88145 0.74813 0.11751 0.06221 0.14572 1.17425 0.81437 0.72437 0.68910 0.88020 0.92063 0.90300 0.15973 0.22347 0.20297 1.17452 0.81440 0.80133 0.13487 0.81878 0.86238 0.78756 0.12348 0.09789 0.14465 0.50872 0.22886 0.50731 0.26140 0.50985 0.27545 0.51195 0.25456 0.51348 0.29252 0.51043 0.27347 0.51055 0.27826 0.51060 0.26491 0.47979 0.15553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.222685 -0.192755 -0.189178 -0.422759 -0.151304 -0.355765 -0.344311 0.178354 -0.692103 0.240152 0.262420 0.231283 0.214700 0.233499 0.193997 0.216102 0.211184 0.224486 0.364684 0.00000 -6.89397240e-01 -5.12432831e-01 4.25232896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7523 -1.3025 0.1081 2.1860 -54.9878 -75.9618 -56.4453 -6.3034 -1.1772 0.0445 7.4772 -13.4968 6.0197 -6.3034 -1.1772 0.0445 27.7614 12.9263 4.8320 -15.4746 -23.1159 -0.8925 10.1472 -2.1340 2.2040 4.4445 -1579.9585 -671.6218 -121.1126 -68.2359 -25.3052 4.9712 5.7730 -4.8208 -0.8352 -397.8832 -287.9411 -115.4887 17.7021 3.5581 1.1619 0 -513.8630604 9.094E-9 2.48E-4 5.5590813,-10.0345473,4.475466,-4.6863882,-0.8752474,0.0331095 C01 [X(C6H9N1O3)] -0.6893972 -0.5124328 0.0425233 @ 0.000163771 0.000355331 0.000289479 -0.000123349 -0.000245609 -0.000239337 0.000373999 0.000002041 0.000409124 0.000136712 -0.000181667 0.000145487 -0.000233027 -0.000210438 -0.000091661 0.000060783 0.000109211 0.000117869 -0.000083471 0.000089668 -0.000036506 0.000431601 0.000162331 0.000547623 0.000061621 -0.000002917 0.000052048 -0.000935799 0.000122790 -0.001054331 0.000015123 -0.000076291 -0.000111934 0.000035456 0.000028643 0.000034951 0.000022721 -0.000009250 -0.000031501 0.000009360 -0.000012859 -0.000010400 0.000006234 -0.000024359 0.000029024 0.000037325 0.000035246 -0.000114088 -0.000040636 -0.000127194 0.000002224 -0.000041000 0.000056277 0.000052680 0.000102575 -0.000070952 0.000009249 134.0691 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000237557 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28058.inp" -scrdir="/scratch/" chk=000237557-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 000237557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001048 0.000247 0.008671 0.003060 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.180571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.7693680954 118 276 118 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.624303 0.000000 2.348029 4.709462 0.000000 2.277323 2.377944 2.386128 0.000000 1.502177 2.507189 3.574491 2.336114 0.000000 2.500537 3.172657 4.596048 3.482838 1.535310 0.000000 3.083153 4.610514 5.320396 4.731306 2.563393 1.544721 0.000000 2.402919 1.249590 3.554180 1.402989 1.539817 2.577019 3.949975 0.000000 4.470336 5.619938 6.558045 5.957921 3.933805 2.560091 1.542839 5.136779 0.000000 1.410784 3.566629 1.235957 1.418541 2.381582 3.499711 4.382859 2.363754 5.674781 0.000000 2.103816 2.903319 4.194563 3.044505 1.106128 2.188385 2.763937 2.181827 4.223303 3.066272 0.000000 3.432316 2.881462 5.455532 3.936813 2.143242 1.108129 2.193598 2.748461 2.830482 4.287356 2.557872 0.000000 2.708173 3.456622 4.398214 3.445774 2.166218 1.107394 2.188820 2.829119 2.786230 3.431396 3.092217 1.781895 0.000000 2.712749 5.126328 4.791840 4.719321 2.776970 2.174834 1.106232 4.240261 2.184004 4.047640 3.028009 3.098793 2.550983 0.000000 3.485980 4.781774 5.821774 5.126998 2.804317 2.178155 1.109035 4.220825 2.182344 4.839166 2.549621 2.524541 3.099056 1.776877 0.000000 4.603694 5.840001 6.432598 5.972603 4.252482 2.832420 2.197816 5.312597 1.105809 5.653192 4.781162 3.213209 2.605346 2.544065 3.108543 0.000000 5.096346 5.522538 7.230998 6.290090 4.262784 2.823775 2.200690 5.284296 1.106072 6.240430 4.487989 2.643612 3.132173 3.111083 2.553671 1.786551 0.000000 5.139671 6.609042 7.228641 6.850550 4.752840 3.523128 2.197000 6.073877 1.104580 6.425446 4.892424 3.837187 3.808388 2.532826 2.522476 1.784566 1.786106 0.000000 3.246473 2.740981 2.717467 1.020538 3.328803 4.406067 5.716756 2.151197 6.885842 2.139878 3.990906 4.758811 4.264070 5.713757 6.127281 6.835112 7.173428 7.810325 0.000000 C6H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:19OO1O1NCCCC3CC3HHHHHHHHH/rB:;;;s1;s5;s6;s2s4s5;s7;s1s3s4;s5;s6;s6;s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.0285920 0.8256980 0.6217519 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= 3081 NPrTT= 15813 LenC2= 2914 LenP2D= 10463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.22D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.545392075146 -513.239860666026 0.305531409119 -513.655993046201 -0.416132380175 -513.848536352314 -0.192543306113 -513.853317747461 -0.004781395147 -513.862445963305 -0.009128215844 -513.863000905301 -0.000554941996 -513.863091014913 -0.000090109612 -513.863103309558 -0.000012294644 -513.863104455313 -0.000001145756 -513.863057656550 0.000046798763 -513.863057731348 -0.000000074798 -513.863057727662 0.000000003686 -513.863057761095 -0.000000033433 -513.863057769556 -0.000000008461 -513.863057769670 -0.000000000114 -513.863057769682 -0.000000000013 -513.863057769690 -0.000000000008 -513.863057770 18 5.115551981301e+02 -2.259199405873e+03 7.050117818774e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25683071. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25676796. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.07D-15 1.67D-09 XBig12= 1.32D+02 7.94D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.07D-15 1.67D-09 XBig12= 6.28D+01 2.40D+00. 57 vectors produced by pass 2 Test12= 5.07D-15 1.67D-09 XBig12= 2.98D-01 5.81D-02. 57 vectors produced by pass 3 Test12= 5.07D-15 1.67D-09 XBig12= 9.58D-05 9.87D-04. 36 vectors produced by pass 4 Test12= 5.07D-15 1.67D-09 XBig12= 1.30D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 5.07D-15 1.67D-09 XBig12= 1.13D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.67D-09 XBig12= 3.22D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.100 7.854 86.569 5.687 0.946 55.333 141.170 29.606 178.853 17.456 4.124 90.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT469.200S Tue Jan 9 22:39:20 2018 -18.83102 -18.78613 -18.78312 -14.08129 -10.08128 -10.04951 -9.99855 -9.92482 -9.90854 -9.89356 -1.04995 -0.99422 -0.97188 -0.88794 -0.75472 -0.69647 -0.63056 -0.60608 -0.58589 -0.54624 -0.50874 -0.46963 -0.44123 -0.42197 -0.40979 -0.40257 -0.39345 -0.37883 -0.37046 -0.35761 -0.34475 -0.32508 -0.30977 -0.29932 -0.27883 -0.27506 -0.27128 -0.24166 -0.08493 -0.02563 0.01153 0.04693 0.07128 0.08830 0.09799 0.10998 0.11700 0.13066 0.13981 0.15011 0.16438 0.16837 0.17740 0.18947 0.19724 0.20795 0.21852 0.23883 0.24969 0.26112 0.26719 0.27683 0.28684 0.30540 0.30935 0.32056 0.33532 0.34556 0.37142 0.39032 0.39738 0.41117 0.44350 0.45398 0.47166 0.48549 0.52300 0.55528 0.56809 0.60034 0.65175 0.67964 0.74770 0.75712 0.76549 0.77979 0.79654 0.82015 0.83913 0.86257 0.87205 0.91318 0.96110 0.97697 0.99235 1.03257 1.06078 1.06883 1.09223 1.11289 1.17876 1.21297 1.22456 1.30488 1.40022 1.59983 1.65344 1.69473 22.31024 22.38459 22.50808 22.55556 22.61791 22.64899 31.40918 41.47458 41.49958 41.51173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.222677 -0.192762 -0.189175 -0.422750 -0.151308 -0.355770 -0.344310 0.178359 -0.692104 0.240136 0.262423 0.231283 0.214702 0.233498 0.193998 0.216102 0.211184 0.224487 0.364684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.222677 -0.192762 -0.189175 -0.058067 0.111115 0.090214 0.083186 0.178359 -0.040331 0.240136 0.00000 6.83268106e-01 5.21141439e-01 3.51950791e-02 9.50999328e+01 7.85444048e+00 8.65693937e+01 5.68684554e+00 9.45651151e-01 5.53333146e+01 -13.4338 -10.1705 -5.9119 -0.0010 -0.0009 0.0006 54.1787 78.5341 102.0014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.1308 78.4989 101.9947 139.2246 162.1452 229.9386 265.5124 301.8650 383.6340 428.9671 561.0004 603.8750 625.3373 665.9540 678.7507 729.1807 743.2084 813.4988 876.3627 894.4200 914.4792 923.5460 1046.8664 1069.8166 1102.7843 1111.5887 1128.7656 1221.4627 1233.6691 1267.5692 1283.7895 1292.6858 1319.3783 1325.7140 1357.3318 1393.5146 1451.2899 1475.5040 1478.7466 1486.1892 1691.2540 1750.4403 2977.7834 2979.0028 2989.6183 3025.4499 3034.6205 3056.5386 3077.5961 3081.3979 3585.1874 4.2466 1.6523 4.7401 3.5334 7.4935 1.1241 5.0619 3.0321 8.7350 3.6095 3.9484 10.3250 4.8852 2.0725 4.1371 2.3389 1.2687 2.6555 2.5158 2.2145 2.5156 2.8023 3.0805 2.1515 3.0295 2.7265 1.8738 1.3809 1.4101 3.3891 1.4996 1.1596 1.3219 1.6427 1.5669 1.2110 1.0799 1.0514 1.0431 1.0801 8.9234 12.1123 1.0528 1.0457 1.0601 1.0894 1.0929 1.1019 1.1014 1.0991 1.0802 0.0073 0.0060 0.0291 0.0404 0.1161 0.0350 0.2102 0.1628 0.7574 0.3913 0.7321 2.2184 1.1255 0.5415 1.1230 0.7327 0.4129 1.0354 1.1384 1.0438 1.2395 1.4083 1.9891 1.4508 2.1707 1.9849 1.4067 1.2139 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