Gaussian 09 GINC-KIMIK2079 CBGUSER 000180026 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.07909999999998 0 1 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6212.inp" -scrdir="/scratch/" chk=000180026.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 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 2 3 3 4 4 5 5 6 6 6 7 8 8 11 11 11 9 11 8 19 7 9 7 10 9 10 10 14 15 8 12 13 16 17 18 1.3475 1.4656 1.4214 0.9896 1.3689 1.384 1.3628 1.3975 1.3721 1.3911 1.3696 1.0097 1.0081 1.5182 1.113 1.1102 1.0947 1.0944 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 7 7 9 10 10 14 3 3 4 2 2 2 7 7 12 1 1 3 4 4 5 1 1 1 16 16 17 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 9 10 10 14 15 15 4 8 8 7 12 13 12 13 13 3 5 5 5 6 6 16 17 18 17 18 18 116.7056 110.6227 115.2791 115.7275 114.09 120.2461 120.4683 119.0702 124.7788 117.1212 118.0811 112.4386 103.4721 109.8186 111.5026 109.6234 109.8349 120.7092 113.4788 125.8119 124.3025 118.0411 117.6515 109.9671 109.9414 100.7749 111.0763 112.2906 112.3278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 19 19 19 9 9 7 7 10 10 7 7 10 10 9 9 14 14 15 15 3 3 3 4 4 4 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 11 11 11 8 8 8 7 7 9 9 7 7 10 10 9 9 10 10 10 10 10 10 8 8 8 8 8 8 3 5 16 17 18 7 12 13 4 8 1 5 3 8 5 6 1 3 4 6 4 5 4 5 2 12 13 2 12 13 0.5667 -179.3248 60.8488 -61.7553 179.5308 -49.851 -170.2965 72.496 -0.9616 -179.3477 -179.8196 0.0577 1.2084 179.5804 -0.5949 -179.7675 -179.6496 0.4654 -0.1803 178.9952 -178.0372 2.7345 -3.4188 177.3528 -143.8875 -28.1912 93.6553 37.6149 153.3112 -84.8423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3219 LenP2D= 11355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.86D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00824 0.01034 0.01814 0.01973 0.02006 0.02081 0.02104 0.02373 0.02585 0.03323 0.04899 0.06699 0.07458 0.10048 0.10648 0.11598 0.12425 0.15189 0.15952 0.16000 0.16009 0.16331 0.17559 0.22076 0.23792 0.24658 0.25010 0.25019 0.25177 0.25560 0.27545 0.31562 0.31957 0.32529 0.34072 0.34287 0.34352 0.36781 0.40973 0.43475 0.44016 0.45996 0.46269 0.46469 0.47748 0.49770 0.50606 0.51088 0.52759 0.54802 RFO step: Lambda=-1.27337511D-07. 1 2 3 0.00123405 0.00000122 0.00000000 0.00000084 0.00000032 0.00000032 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 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 2.58783 2.80154 2.74029 1.89273 2.58130 2.59089 2.56865 2.61520 2.56956 2.58882 2.57898 1.92299 1.92172 2.86665 2.09513 2.09522 2.08307 2.08312 2.07678 2.04434 1.84575 1.99210 2.00714 1.99434 2.07582 2.08781 2.11956 2.18974 2.07498 2.01846 1.95233 1.92240 1.92317 1.89505 1.89464 1.87422 2.07601 2.00102 2.20615 2.17690 2.05197 2.05431 1.92865 1.92867 1.81435 1.90583 1.94263 1.94264 -0.00076 -3.14157 1.05644 -1.05495 -3.14085 -0.00159 -2.11087 2.10770 0.00044 -3.14130 -3.14138 -0.00067 0.00010 -3.14135 -0.00051 -3.14143 3.14107 0.00032 0.00032 3.14123 3.14149 0.00053 -0.00029 -3.14125 -3.13829 -1.01321 1.01913 0.00318 2.12826 -2.12259 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00005 0.00002 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00005 -0.00006 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00003 0.00000 -0.00005 0.00013 -0.00007 0.00000 0.00005 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00026 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00027 -0.00017 0.00002 -0.00009 -0.00007 -0.00008 0.00003 0.00005 -0.00005 0.00008 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00010 -0.00035 0.00001 0.00000 0.00000 0.00134 0.00111 0.00113 -0.00013 0.00017 -0.00022 0.00029 -0.00018 -0.00047 0.00037 -0.00034 0.00036 -0.00013 -0.00023 0.00048 0.00029 -0.00036 0.00049 -0.00016 -0.00287 -0.00249 -0.00261 -0.00259 -0.00222 -0.00234 0.00003 -0.00002 0.00012 -0.00021 0.00018 -0.00005 -0.00012 0.00012 0.00007 -0.00012 0.00012 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00002 0.00002 -0.00002 0.00007 0.00035 0.00002 -0.00006 0.00010 -0.00008 -0.00017 0.00025 0.00004 -0.00013 0.00009 -0.00012 -0.00004 -0.00020 -0.00009 0.00031 0.00015 0.00020 -0.00009 -0.00011 0.00001 -0.00021 0.00020 -0.00001 0.00003 -0.00014 -0.00006 0.00009 0.00008 0.00065 -0.00048 0.00001 0.00007 0.00004 -0.00160 -0.00138 -0.00141 -0.00040 -0.00022 -0.00077 0.00050 0.00016 -0.00001 0.00003 -0.00009 0.00089 -0.00034 0.00006 0.00017 0.00014 0.00003 -0.00034 -0.00045 0.00083 0.00065 0.00094 0.00100 0.00081 0.00111 0.00006 -0.00002 0.00007 -0.00007 0.00011 -0.00006 -0.00008 0.00010 0.00004 -0.00011 0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00010 0.00000 -0.00002 0.00010 -0.00007 -0.00013 0.00021 0.00002 -0.00010 0.00007 -0.00008 0.00023 -0.00037 -0.00007 0.00023 0.00008 0.00012 -0.00006 -0.00006 -0.00004 -0.00013 0.00018 -0.00001 0.00004 -0.00009 -0.00006 0.00007 0.00005 0.00075 -0.00083 0.00002 0.00007 0.00004 -0.00026 -0.00028 -0.00029 -0.00053 -0.00005 -0.00099 0.00080 -0.00001 -0.00048 0.00040 -0.00043 0.00125 -0.00047 -0.00017 0.00065 0.00043 -0.00033 0.00015 -0.00062 -0.00203 -0.00185 -0.00167 -0.00160 -0.00141 -0.00123 2.58789 2.80152 2.74036 1.89265 2.58141 2.59083 2.56857 2.61530 2.56960 2.58871 2.57906 1.92297 1.92171 2.86662 2.09511 2.09519 2.08308 2.08313 2.07677 2.04436 1.84585 1.99210 2.00712 1.99444 2.07574 2.08767 2.11977 2.18976 2.07489 2.01853 1.95225 1.92263 1.92280 1.89498 1.89486 1.87430 2.07614 2.00096 2.20608 2.17686 2.05184 2.05449 1.92864 1.92871 1.81425 1.90578 1.94270 1.94269 0.00000 3.14078 1.05646 -1.05488 -3.14082 -0.00185 -2.11114 2.10741 -0.00009 -3.14135 3.14081 0.00013 0.00009 3.14135 -0.00012 3.14133 -3.14087 -0.00015 0.00014 -3.14130 -3.14126 0.00020 -0.00014 3.14132 -3.14032 -1.01505 1.01746 0.00158 2.12685 -2.12382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000024 0.006270 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.763173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 11 11 11 9 11 8 19 7 9 7 10 9 10 10 14 15 8 12 13 16 17 18 1.3694 1.4825 1.4501 1.0016 1.366 1.371 1.3593 1.3839 1.3598 1.3699 1.3647 1.0176 1.0169 1.517 1.1087 1.1087 1.1023 1.1023 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 8 7 7 9 10 10 14 3 3 4 2 2 2 7 7 12 1 1 3 4 4 5 1 1 1 16 16 17 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 9 10 10 14 15 15 4 8 8 7 12 13 12 13 13 3 5 5 5 6 6 16 17 18 17 18 18 117.1323 105.7538 114.139 115.0007 114.2674 118.9356 119.6224 121.442 125.4629 118.8878 115.6493 111.8604 110.1454 110.1895 108.5785 108.5548 107.3851 118.9469 114.6502 126.4029 124.7271 117.5694 117.7034 110.5037 110.5048 103.9545 109.1962 111.3047 111.3049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 11 11 9 9 9 19 19 19 9 9 7 7 10 10 7 7 10 10 9 9 14 14 15 15 3 3 3 4 4 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 9 9 11 11 11 8 8 8 7 7 9 9 7 7 10 10 9 9 10 10 10 10 10 10 8 8 8 8 8 3 5 16 17 18 7 12 13 4 8 1 5 3 8 5 6 1 3 4 6 4 5 4 5 2 12 13 2 12 -0.0434 180.0013 60.5294 -60.4441 -179.9577 -0.091 -120.9438 120.7621 0.025 -179.983 180.012 -0.0385 0.006 180.0137 -0.0295 180.0093 -180.0302 0.0184 0.0182 -180.0206 -180.0058 0.0302 -0.0166 180.0195 -179.8107 -58.0524 58.3917 0.1821 121.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.912326 0.000000 2.374050 3.606169 0.000000 4.087005 2.823301 2.420561 0.000000 2.274113 5.022187 2.453642 2.465651 0.000000 4.635339 5.027688 4.123200 2.372483 2.362083 0.000000 3.577767 2.443890 1.368853 1.362792 2.774213 3.587390 0.000000 4.837495 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19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13233 0.85932 0.95429 0.86680 1.07115 1.10061 1.27114 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-64.5386 -16.1252 -1.5796 -4.4267 -4.7730 8.1656 -3.3926 -16.1252 -1.5796 -4.4267 36.3577 72.8891 -0.4744 6.7093 12.6510 9.8522 5.3525 4.3660 -7.9043 9.6877 -1378.8144 -729.5774 -98.7220 -172.8550 -18.0551 -70.6452 11.4146 -11.5059 52.1091 -400.3992 -255.9855 -177.5395 -9.0493 -6.7028 1.6495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.015110 0.000000 2.360615 3.720464 0.000000 4.088073 2.648025 2.422379 0.000000 2.297280 4.962212 2.437503 2.439669 0.000000 4.637110 4.794482 4.105029 2.350733 2.340430 0.000000 3.563444 2.458071 1.365967 1.359270 2.740837 3.559486 0.000000 4.842697 1.450101 2.483772 2.435957 4.257436 4.786688 1.516965 0.000000 1.369420 4.750650 1.371039 2.719088 1.359753 3.544360 2.297254 3.704860 0.000000 3.526673 4.031398 2.740312 1.383906 1.369945 1.364739 2.313617 3.692898 2.292788 0.000000 1.482512 6.373125 2.711735 4.965747 3.654446 5.954361 4.076983 5.018264 2.434105 4.726852 0.000000 5.024937 2.106989 2.757906 3.164323 4.737678 5.453848 2.145243 1.108693 4.031759 4.321599 5.003172 0.000000 5.026828 2.107578 2.759846 3.162139 4.737237 5.451384 2.144973 1.108743 4.032634 4.320008 5.006342 1.786924 0.000000 4.723721 5.793298 4.686417 3.274296 2.514706 1.017600 4.369624 5.694131 3.858794 2.059577 6.145628 6.323607 6.321439 0.000000 5.540599 4.560364 4.688154 2.531205 3.266258 1.016929 3.876055 4.860453 4.355885 2.066066 6.789433 5.570559 5.567390 1.774615 0.000000 2.134888 6.122544 2.685012 4.985743 4.008469 6.199251 3.982171 4.743542 2.743886 4.928300 1.102313 4.494559 4.842088 6.483317 6.967256 0.000000 2.134924 6.123077 2.684465 4.985130 4.008125 6.198852 3.981493 4.742815 2.743322 4.927929 1.102342 4.837316 4.496896 6.483046 6.966774 1.797033 0.000000 2.047293 7.465906 3.781410 5.946185 4.344384 6.684398 5.140330 6.116999 3.293801 5.549609 1.098987 6.082636 6.085674 6.736643 7.581889 1.817459 1.817485 0.000000 5.819109 1.001588 3.693471 1.991240 4.423699 3.907580 2.329561 1.973484 4.479028 3.320918 6.405194 2.733271 2.732762 4.920798 3.589624 6.245557 6.246208 7.469627 0.000000 1.4845055 0.8700457 0.5524307 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3223 LenP2D= 11399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.878887056895 -563.952408409679 -0.073521352784 -564.073839677730 -0.121431268051 -564.076101970642 -0.002262292913 -564.081501142374 -0.005399171731 -564.082655997938 -0.001154855564 -564.082709409938 -0.000053412001 -564.082712881119 -0.000003471180 -564.082713991364 -0.000001110245 -564.082704811326 0.000009180038 -564.082704909809 -0.000000098482 -564.082704881536 0.000000028273 -564.082704928587 -0.000000047051 -564.082704930469 -0.000000001882 -564.082704930503 -0.000000000035 -564.082704930520 -0.000000000017 -564.082704930531 -0.000000000011 -564.082704931 17 5.617317133535e+02 -2.537360169474e+03 8.026306131668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41549810e-01 7.02259164e-01 3.35384761e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004240917 0.001521145 -0.000627919 -0.024434976 0.003963524 -0.014075637 0.010912049 0.003183915 -0.001472961 0.000350921 0.005112754 -0.002373189 -0.014435425 -0.001200546 0.000550008 0.002097845 -0.007911086 -0.000200894 0.011345146 0.004507855 0.001695938 0.006608561 -0.008121460 0.000499318 -0.027611752 0.014841225 -0.000447652 0.007833834 -0.013179265 0.003080729 0.009459573 0.003355908 -0.001130505 0.005325092 0.008431689 0.007221175 0.005666030 -0.001290360 0.003354226 0.007958114 0.002423084 -0.000375494 -0.008956597 -0.001542487 0.001030998 -0.001014714 -0.004921965 -0.001593226 -0.000710787 -0.004353936 0.003371191 0.002819908 -0.007389282 0.001093502 0.002546262 0.002569286 0.000400394 0.027611752 0.007664564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.090497376732 -564.090525876540 -0.000028499808 -564.090525901710 -0.000000025170 -564.090526004008 -0.000000102299 -564.090526064044 -0.000000060036 -564.090526065492 -0.000000001448 -564.090526065688 -0.000000000195 -564.090526065698 -0.000000000011 -564.090526065698 0.000000000000 -564.090526066 9 5.617097672497e+02 -2.541975680184e+03 8.048224967297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816527 -18.744263 -14.042799 -14.023314 -14.017186 -14.016873 -10.040854 -10.035534 -9.999519 -9.955630 -9.951356 -1.012572 -0.956802 -0.921042 -0.880739 -0.839342 -0.812919 -0.677207 -0.671425 -0.609177 -0.579383 -0.542499 -0.513731 -0.481398 -0.458837 -0.446997 -0.438560 -0.417030 -0.394403 -0.392546 -0.378699 -0.346442 -0.330551 -0.311339 -0.310089 -0.281339 -0.248280 -0.238501 -0.237681 -0.228373 -0.207270 -0.078339 -0.061724 0.034497 0.052483 0.055561 0.068740 0.092964 0.095739 0.118304 0.136638 0.153725 0.162036 0.169486 0.171682 0.187690 0.197903 0.198896 0.215611 0.218685 0.242667 0.248467 0.258938 0.279371 0.288286 0.291623 0.301275 0.329857 0.331812 0.347016 0.347129 0.370611 0.390224 0.396348 0.398483 0.426628 0.455980 0.493697 0.497216 0.534464 0.542290 0.550789 0.583055 0.611984 0.632322 0.682336 0.686903 0.696259 0.710717 0.755434 0.764750 0.786805 0.801082 0.802716 0.835509 0.855082 0.869411 0.906669 0.924859 0.931727 0.987881 1.029566 1.045449 1.067492 1.083887 1.090198 1.127766 1.201442 1.240802 1.299504 1.367563 1.409684 1.455687 1.663885 1.713039 22.376835 22.419570 22.428670 22.507780 22.585389 31.427592 31.475585 31.511696 31.532127 41.503884 41.511064 29.115912 29.118694 22.045600 22.045458 22.044969 22.045218 15.956874 15.958001 15.955700 15.958337 15.957781 2.379067 1.981251 2.443781 2.019931 2.179585 2.153149 1.758828 1.761450 1.788282 1.764381 1.658828 1.664498 1.599782 1.788554 1.186346 1.794827 1.163352 1.168589 1.417867 1.557216 1.370753 2.032123 2.195081 1.534736 2.239413 2.105282 2.007849 1.789858 1.943553 2.204127 1.875757 2.070480 2.077435 1.462945 2.331694 1.922464 1.266018 1.328274 1.262896 1.986329 1.682524 1.333387 1.077584 2.046198 2.118414 2.145091 1.508573 1.315584 1.787315 1.622810 1.247678 1.642225 1.670818 1.076822 2.018850 2.263754 1.931588 1.558090 1.515873 2.210314 2.651777 2.685495 1.961295 1.402600 1.960856 2.881047 3.570012 2.027690 3.839843 2.224440 2.086989 2.020347 2.254877 2.253950 2.413929 2.149002 2.266612 2.409519 2.673848 2.664647 2.697821 2.483933 2.681681 2.742463 2.767794 2.794073 3.181225 2.492974 2.855395 2.716579 2.682274 2.506989 2.669855 2.555149 2.726018 2.544813 3.054401 3.001839 3.535057 3.820471 3.932853 4.063041 4.778352 5.331739 57.396055 57.399826 57.409395 57.391139 57.384740 80.072586 80.076764 80.069766 80.070452 105.849820 105.845720 5.617097672497D+02 PT896.300S Fri Oct 6 19:29:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.192575 -0.429477 -0.113325 -0.131579 -0.066894 -0.572632 0.084894 -0.378682 0.065102 0.029778 -0.504015 0.240771 0.211170 0.343512 0.336604 0.243772 0.242054 0.233919 0.357605 0.00000 -14.01687 -10.04085 -10.03553 -9.99952 -9.95563 -9.95136 -1.01257 -0.95680 -0.92104 -0.88074 -0.83934 -0.81292 -0.67721 -0.67143 -0.60918 -0.57938 -0.54250 -0.51373 -0.48140 -0.45884 -0.44700 -0.43856 -0.41703 -0.39440 -0.39255 -0.37870 -0.34644 -0.33055 -0.31134 -0.31009 -0.28134 -0.24828 -0.23850 -0.23768 -0.22837 -0.20727 -0.07834 -0.06172 0.03450 0.05248 0.05556 0.06874 0.09296 0.09574 0.11830 0.13664 0.15372 0.16204 0.16949 0.17168 0.18769 0.19790 0.19890 0.21561 0.21869 0.24267 0.24847 0.25894 0.27937 0.28829 0.29162 0.30128 0.32986 0.33181 0.34702 0.34713 0.37061 0.39022 0.39635 0.39848 0.42663 0.45598 0.49370 0.49722 0.53446 0.54229 0.55079 0.58306 0.61198 0.63232 0.68234 0.68690 0.69626 0.71072 0.75543 0.76475 0.78680 0.80108 0.80272 0.83551 0.85508 0.86941 0.90667 0.92486 0.93173 0.98788 1.02957 1.04545 1.06749 1.08389 1.09020 1.12777 1.20144 1.24080 1.29950 1.36756 1.40968 1.45569 1.66389 1.71304 22.37683 22.41957 22.42867 22.50778 22.58539 31.42759 31.47559 31.51170 31.53213 41.50388 41.51106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81653 -18.74426 -14.04280 -14.02331 -14.01719 -14.01687 -10.04085 -10.03553 -9.99952 -9.95563 -9.95136 -1.01257 -0.95680 -0.92104 -0.88074 -0.83934 -0.81292 -0.67721 -0.67143 -0.60918 -0.57938 -0.54250 -0.51373 -0.48140 -0.45884 -0.44700 -0.43856 -0.41703 -0.39440 -0.39255 -0.37870 -0.34644 -0.33055 -0.31134 -0.31009 -0.28134 -0.24828 -0.23850 -0.23768 -0.22837 -0.20727 -0.07834 -0.06172 0.03450 0.05248 0.05556 0.06874 0.09296 0.09574 0.11830 0.13664 0.15372 0.16204 0.16949 0.17168 0.18769 0.19790 0.19890 0.21561 0.21869 0.24267 0.24847 0.25894 0.27937 0.28829 0.29162 0.30128 0.32986 0.33181 0.34702 0.34713 0.37061 0.39022 0.39635 0.39848 0.42663 0.45598 0.49370 0.49722 0.53446 0.54229 0.55079 0.58306 0.61198 0.63232 0.68234 0.68690 0.69626 0.71072 0.75543 0.76475 0.78680 0.80108 0.80272 0.83551 0.85508 0.86941 0.90667 0.92486 0.93173 0.98788 1.02957 1.04545 1.06749 1.08389 1.09020 1.12777 1.20144 1.24080 1.29950 1.36756 1.40968 1.45569 1.66389 1.71304 22.37683 22.41957 22.42867 22.50778 22.58539 31.42759 31.47559 31.51170 31.53213 41.50388 41.51106 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.10862 0.05329 -0.01124 -0.02277 0.02519 0.01388 0.00016 -0.01421 -0.02018 0.03278 0.01863 -0.02419 0.00454 -0.01162 0.00001 0.00248 0.00003 -0.00016 -0.01129 0.00029 0.00001 0.00063 -0.04226 -0.00066 0.00790 0.00000 0.00740 0.00001 0.00046 0.00000 -0.00001 -0.00001 0.05667 0.01672 -0.00005 0.00500 -0.01036 0.00088 0.00059 0.01192 0.02005 0.00051 0.00002 -0.00979 0.01275 0.00464 -0.00018 -0.00026 0.02944 -0.00085 -0.00003 -0.01495 0.01299 0.00038 -0.01416 -0.00680 -0.00483 0.00841 -0.00181 0.00540 -0.00162 0.00737 0.00580 0.00015 0.01072 0.00246 -0.00351 0.00000 -0.00108 0.00965 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-0.12509 0.37252 0.09370 -0.16974 -0.00520 -0.00113 -0.13795 -0.09042 0.16893 0.00025 0.07538 -0.44406 0.00336 -0.00097 0.39584 -0.51504 0.05163 0.00043 -0.12588 -0.27718 0.00184 -0.16163 0.53236 -0.13383 0.01799 0.44307 -0.75569 0.11532 -0.29471 0.22120 -1.00207 2.07025 -1.43202 0.01012 0.13925 -0.00627 0.46063 -0.85306 0.29048 -0.67286 0.17898 0.18824 -0.32548 -0.14904 -0.07674 -0.10485 0.02506 0.01897 0.01305 -0.01308 -0.02346 -0.00634 0.01376 -0.00144 -0.01142 -0.05722 0.02662 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13237 0.85931 0.95433 0.87616 1.06038 1.09697 1.26882 0.24419 0.26308 0.45256 1.13233 0.85951 0.94587 0.89891 1.04199 1.05882 1.34362 0.35096 0.28206 0.53168 1.15969 0.83036 0.88098 0.74235 0.93095 1.09855 0.92346 -0.06607 0.26434 0.32288 1.15966 0.83045 0.87547 0.73533 1.10596 0.92851 0.92517 0.32699 -0.03195 0.32615 1.15969 0.83039 0.88501 0.72195 0.99913 1.02551 0.92744 0.07495 0.12483 0.30266 1.15907 0.83134 0.82522 0.72078 1.00448 0.96985 1.18174 0.18953 0.18918 0.50592 1.17451 0.81410 0.78947 0.31563 0.89959 0.89259 0.72826 0.05490 0.05784 0.20744 1.17434 0.81419 0.74365 0.62415 0.74043 0.90533 0.97009 0.05213 0.11294 0.20792 1.17441 0.81426 0.78992 0.24475 0.82416 0.89745 0.79357 0.03554 0.17738 0.18712 1.17444 0.81432 0.78657 0.21322 0.88356 0.86919 0.77592 0.21194 0.05196 0.17721 1.17438 0.81429 0.75373 0.67403 0.94657 0.70658 0.97347 0.19275 0.06875 0.19844 0.50834 0.26393 0.50833 0.26403 0.48520 0.16730 0.48673 0.17258 0.51010 0.24805 0.51009 0.24809 0.51295 0.25112 0.46708 0.16489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.208181 -0.445744 -0.087496 -0.181745 -0.051570 -0.577123 0.065674 -0.345156 0.061464 0.041669 -0.502986 0.227726 0.227640 0.347502 0.340688 0.241848 0.241826 0.235936 0.368029 0.00000 5.95166229e-01 6.19512323e-01 -1.14198249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5128 1.5746 -0.2903 2.2028 -73.5288 -50.9952 -64.2366 -16.7139 3.0790 -2.2258 -10.6086 11.9250 -1.3164 -16.7139 3.0790 -2.2258 81.4758 63.0962 -5.0257 1.8641 16.9175 -5.1394 7.7473 2.7566 -11.9096 0.5878 -1583.5753 -690.0236 -100.1698 -193.0328 43.8908 -35.1965 36.1700 2.5685 73.5258 -373.9583 -267.0534 -163.1246 22.1547 11.9394 8.2761 0 -564.0905261 5.189E-9 4.338E-5 -7.8872307,8.865947,-0.9787163,-12.4263966,2.2891589,-1.6548586 C01 [X(C5H8N4O2)] 0.5951662 0.6195123 -0.1141982 @ 0.000041241 0.000007263 0.000032339 -0.000017121 0.000015689 0.000024257 0.000049667 0.000016750 0.000057968 -0.000019571 -0.000067448 -0.000049562 -0.000069663 -0.000006203 0.000000474 -0.000041663 0.000064218 -0.000033646 -0.000091161 0.000056116 -0.000035096 0.000069441 -0.000036220 -0.000049501 -0.000036581 -0.000077138 -0.000108368 0.000131710 0.000055979 0.000108111 0.000008954 0.000000602 0.000008115 0.000019762 0.000007469 0.000005761 -0.000043370 0.000011044 0.000002984 0.000010925 -0.000021041 0.000002536 0.000002524 -0.000026652 -0.000000980 -0.000007457 -0.000000477 0.000002592 -0.000003760 -0.000008524 -0.000003799 -0.000006592 0.000006332 0.000000001 0.000002715 0.000002243 0.000035813 148.07909999999998 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000180026 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18494.inp" -scrdir="/scratch/" chk=000180026-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 000180026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 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| 0.000133 0.000045 0.006509 0.001935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.102802e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.3528898148 126 296 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.015110 0.000000 2.360615 3.720463 0.000000 4.088073 2.648026 2.422379 0.000000 2.297280 4.962211 2.437503 2.439669 0.000000 4.637110 4.794482 4.105029 2.350734 2.340431 0.000000 3.563444 2.458071 1.365966 1.359270 2.740836 3.559487 0.000000 4.842697 1.450101 2.483771 2.435957 4.257436 4.786688 1.516965 0.000000 1.369420 4.750650 1.371039 2.719088 1.359753 3.544360 2.297254 3.704860 0.000000 3.526674 4.031398 2.740312 1.383906 1.369946 1.364739 2.313617 3.692899 2.292789 0.000000 1.482512 6.373125 2.711736 4.965747 3.654445 5.954361 4.076983 5.018264 2.434105 4.726853 0.000000 5.024937 2.106989 2.757906 3.164322 4.737677 5.453848 2.145243 1.108693 4.031759 4.321599 5.003172 0.000000 5.026828 2.107578 2.759845 3.162138 4.737236 5.451383 2.144972 1.108742 4.032633 4.320008 5.006342 1.786924 0.000000 4.723721 5.793298 4.686416 3.274296 2.514706 1.017599 4.369623 5.694131 3.858794 2.059576 6.145627 6.323606 6.321438 0.000000 5.540600 4.560364 4.688154 2.531206 3.266259 1.016930 3.876056 4.860454 4.355886 2.066066 6.789433 5.570559 5.567390 1.774615 0.000000 2.134888 6.122543 2.685012 4.985743 4.008468 6.199251 3.982170 4.743541 2.743885 4.928299 1.102313 4.494558 4.842087 6.483316 6.967256 0.000000 2.134923 6.123076 2.684465 4.985130 4.008124 6.198852 3.981493 4.742815 2.743322 4.927929 1.102342 4.837316 4.496896 6.483046 6.966775 1.797033 0.000000 2.047293 7.465906 3.781411 5.946185 4.344383 6.684398 5.140330 6.116998 3.293801 5.549610 1.098987 6.082636 6.085674 6.736643 7.581890 1.817459 1.817485 0.000000 5.819109 1.001589 3.693471 1.991240 4.423699 3.907580 2.329561 1.973485 4.479029 3.320917 6.405195 2.733271 2.732763 4.920798 3.589624 6.245556 6.246208 7.469627 0.000000 C5H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:11,8,7,10,9,6,4,3,5,2,1/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:19OON2N2N2NC3CC3C3CHHHHHHHH/rB:;;;;;s3s4;s2s7;s1s3s5;s4s5s6;s1;s8;s8;s6;s6;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.4845054 0.8700457 0.5524307 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3223 LenP2D= 11399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.890495798270 -563.947438284299 -0.056942486028 -564.050231892995 -0.102793608697 -563.222913941446 0.827317951550 -564.030211211127 -0.807297269681 -564.088684322299 -0.058473111173 -564.090323667408 -0.001639345109 -564.090447463433 -0.000123796024 -564.090474722632 -0.000027259200 -564.090478569036 -0.000003846404 -564.090533221614 -0.000054652578 -564.090532919513 0.000000302101 -564.090533404335 -0.000000484821 -564.090533425669 -0.000000021334 -564.090533440709 -0.000000015040 -564.090533441415 -0.000000000706 -564.090533441435 -0.000000000020 -564.090533441448 -0.000000000013 -564.090533441 18 5.617097911021e+02 -2.541975703806e+03 8.048224894475e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33055662. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.10D+02 8.61D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 9.74D+01 1.99D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.81D-01 6.83D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.97D-04 1.77D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 6.11D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 5.34D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 1.15D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.737 -9.811 110.974 -0.005 -0.015 46.497 215.859 -23.376 212.448 -0.015 -0.034 70.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.200S Fri Oct 6 19:31:32 2017 -18.81653 -18.74426 -14.04280 -14.02332 -14.01718 -14.01687 -10.04085 -10.03554 -9.99952 -9.95563 -9.95136 -1.01257 -0.95680 -0.92104 -0.88074 -0.83934 -0.81292 -0.67721 -0.67143 -0.60918 -0.57938 -0.54250 -0.51373 -0.48140 -0.45884 -0.44700 -0.43856 -0.41703 -0.39440 -0.39255 -0.37870 -0.34644 -0.33055 -0.31134 -0.31009 -0.28134 -0.24828 -0.23850 -0.23768 -0.22837 -0.20727 -0.07834 -0.06172 0.03449 0.05248 0.05555 0.06876 0.09296 0.09573 0.11830 0.13664 0.15372 0.16204 0.16947 0.17167 0.18769 0.19789 0.19887 0.21558 0.21869 0.24266 0.24842 0.25893 0.27936 0.28829 0.29161 0.30127 0.32988 0.33182 0.34698 0.34714 0.37060 0.39023 0.39638 0.39844 0.42663 0.45597 0.49368 0.49721 0.53446 0.54230 0.55079 0.58301 0.61195 0.63230 0.68234 0.68691 0.69626 0.71069 0.75541 0.76473 0.78677 0.80107 0.80271 0.83550 0.85507 0.86941 0.90667 0.92485 0.93174 0.98787 1.02953 1.04544 1.06747 1.08387 1.09020 1.12774 1.20142 1.24079 1.29945 1.36749 1.40968 1.45574 1.66389 1.71302 22.37683 22.41957 22.42867 22.50778 22.58539 31.42759 31.47558 31.51169 31.53213 41.50389 41.51107 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 N N N N C C C C C H H H H H H H H -0.208191 -0.445757 -0.087470 -0.181689 -0.051510 -0.577089 0.065735 -0.345139 0.061488 0.041451 -0.503013 0.227708 0.227628 0.347497 0.340677 0.241850 0.241834 0.235945 0.368046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N N C C C C C -0.208191 -0.077711 -0.087470 -0.181689 -0.051510 0.111085 0.065735 0.110197 0.061488 0.041451 0.216615 0.00000 5.29273800e-01 6.86155533e-01 1.67132009e-03 1.16736610e+02 -9.81075556e+00 1.10974466e+02 -5.13630291e-03 -1.48449563e-02 4.64971828e+01 -9.8045 -0.0007 -0.0005 0.0005 5.3428 7.3688 72.6760 104.6176 132.3324 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 72.6704 104.6175 132.3307 161.7380 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