Gaussian 09 GINC-KIMIK2068 CBGUSER 000209350 EM64L-G09RevD.01 12-Nov-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 160.08979999999997 0 1 AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6392.inp" -scrdir="/scratch/" chk=000209350.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 000209350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 6 7 8 8 9 9 9 11 11 11 5 5 7 8 9 7 10 10 12 11 10 13 12 14 15 16 17 18 1.2256 1.2102 1.4373 1.3964 1.4707 1.3418 1.4049 1.4644 1.1534 1.473 1.3992 1.0791 1.4636 1.1251 1.124 1.1095 1.1018 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 1 1 2 3 3 4 3 3 10 3 3 3 12 12 14 4 4 5 7 7 7 16 16 17 3 3 3 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 9 9 10 2 10 10 4 11 11 10 13 13 12 14 15 14 15 15 5 8 8 16 17 18 17 18 18 107.5887 127.0743 125.2977 106.4207 125.3844 114.8977 119.7179 109.6458 123.0682 127.2858 105.2917 125.2199 129.4879 111.1426 109.453 110.2133 109.7238 109.8406 106.3506 122.8839 111.0419 126.0741 110.2985 112.3698 112.4532 106.4017 106.4 108.5682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 6 6 12 12 9 9 17 17 -1 -2 180.0763 estimate D2E/DX2|estimate D2E/DX2 179.4239 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 7 7 1 1 2 2 3 3 3 4 4 4 3 3 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 4 11 4 11 10 13 10 13 12 14 15 12 14 15 3 11 5 8 4 8 4 8 16 17 18 16 17 18 4 5 4 5 -1.0612 179.1013 -178.862 1.3006 1.0115 -179.2394 178.8616 -1.3893 78.8196 -42.5354 -159.1633 -98.6115 140.0335 23.4056 0.6336 -179.5376 -179.8582 0.015 178.3172 -1.5364 -1.6278 178.5186 -175.5359 -56.9944 65.8712 4.6566 123.198 -113.9364 -0.6605 179.2078 179.6051 -0.5266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3321 LenP2D= 11912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.76D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00761 0.00836 0.01174 0.01364 0.01534 0.01909 0.01961 0.04325 0.06223 0.06808 0.07205 0.07688 0.07938 0.08691 0.09861 0.15088 0.15921 0.15998 0.16055 0.16073 0.16242 0.21904 0.23052 0.23672 0.24908 0.24979 0.25001 0.25256 0.28190 0.31032 0.31253 0.32654 0.33442 0.33606 0.34060 0.34947 0.35867 0.36127 0.36432 0.38659 0.41225 0.43416 0.45677 0.53878 0.68528 0.96492 1.25802 RFO step: Lambda=-1.13381236D-06. 1 2 3 0.00163489 0.00000298 0.00000000 0.00000286 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.45697 2.42707 2.67738 2.63404 2.78293 2.54127 2.63274 2.74543 2.25142 2.82693 2.63748 2.05059 2.79766 2.08791 2.08538 2.07863 2.08944 2.09129 1.88432 2.20373 2.19485 1.83820 2.17837 2.02563 2.07918 1.92441 2.16087 2.19790 1.82144 2.16785 2.29389 1.97157 1.90908 1.90652 1.89872 1.90476 1.87049 2.15058 1.95635 2.17626 1.88450 1.95800 1.96084 1.88905 1.88360 1.88531 3.13962 3.13294 -0.00993 3.12925 -3.12675 0.01244 0.00946 -3.13090 3.12643 -0.01392 1.38780 -0.72970 -2.77200 -1.72475 2.44094 0.39864 0.00580 -3.13332 -3.13832 0.00035 3.13347 -0.00483 -0.00815 3.13674 -3.10093 -1.02084 1.10721 0.03788 2.11797 -2.03717 -0.00626 3.13236 3.13397 -0.01060 0.00009 0.00014 0.00008 0.00003 0.00002 -0.00003 -0.00012 0.00024 0.00062 0.00010 -0.00012 0.00001 0.00000 0.00000 0.00006 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00035 -0.00023 -0.00012 -0.00001 -0.00006 0.00007 -0.00005 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00009 0.00012 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00005 -0.00007 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00006 -0.00004 -0.00002 -0.00007 0.00002 0.00002 0.00001 0.00000 0.00015 0.00013 0.00001 0.00018 -0.00005 0.00002 -0.00033 0.00070 0.00031 0.00025 -0.00015 0.00002 0.00013 -0.00009 -0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00005 0.00007 -0.00005 0.00029 -0.00016 -0.00014 -0.00001 -0.00016 0.00018 -0.00017 -0.00004 0.00021 0.00018 -0.00001 -0.00005 -0.00016 -0.00013 0.00016 -0.00015 0.00026 -0.00011 -0.00007 -0.00007 -0.00024 0.00029 0.00018 -0.00006 0.00001 -0.00038 -0.00027 0.00001 -0.00022 0.00006 0.00023 0.00006 0.00018 0.00001 0.00013 0.00021 0.00005 0.00019 0.00027 0.00011 0.00018 -0.00010 -0.00013 -0.00003 -0.00016 -0.00028 0.00022 0.00010 0.00145 0.00173 0.00142 0.00177 0.00204 0.00174 -0.00013 -0.00003 0.00006 0.00016 -0.00015 -0.00012 0.00018 -0.00029 0.00012 -0.00014 0.00018 0.00006 0.00014 -0.00006 -0.00013 0.00005 -0.00016 -0.00007 0.00003 0.00008 0.00008 -0.00003 -0.00002 -0.00002 0.00003 -0.00013 0.00049 -0.00035 -0.00013 0.00004 -0.00017 0.00013 0.00006 0.00033 -0.00039 0.00000 -0.00011 -0.00009 -0.00002 0.00014 0.00008 -0.00017 0.00004 0.00013 0.00009 -0.00005 0.00017 -0.00011 0.00013 -0.00023 0.00052 -0.00093 0.00018 -0.00019 0.00044 0.00008 -0.00044 -0.00009 -0.00070 -0.00035 -0.00098 -0.00087 -0.00086 -0.00067 -0.00056 -0.00055 0.00017 0.00055 -0.00023 -0.00047 -0.00036 -0.00009 -0.00030 -0.00002 -0.00539 -0.00549 -0.00571 -0.00581 -0.00592 -0.00613 0.00057 0.00033 0.00018 -0.00006 0.00000 0.00001 0.00018 -0.00011 0.00008 -0.00012 -0.00015 0.00076 0.00045 0.00019 -0.00028 0.00007 -0.00003 -0.00016 -0.00001 0.00004 0.00008 0.00001 -0.00004 -0.00006 0.00010 -0.00018 0.00078 -0.00051 -0.00027 0.00003 -0.00033 0.00030 -0.00011 0.00029 -0.00018 0.00019 -0.00011 -0.00013 -0.00018 0.00001 0.00024 -0.00032 0.00030 0.00002 0.00002 -0.00012 -0.00007 0.00018 0.00031 -0.00029 0.00053 -0.00131 -0.00009 -0.00018 0.00022 0.00013 -0.00021 -0.00003 -0.00052 -0.00034 -0.00085 -0.00066 -0.00081 -0.00048 -0.00029 -0.00044 0.00035 0.00044 -0.00036 -0.00050 -0.00053 -0.00038 -0.00008 0.00008 -0.00393 -0.00377 -0.00429 -0.00404 -0.00387 -0.00440 0.00044 0.00030 0.00024 0.00010 2.45697 2.42709 2.67756 2.63393 2.78301 2.54115 2.63259 2.74619 2.25187 2.82712 2.63720 2.05065 2.79763 2.08774 2.08537 2.07868 2.08952 2.09130 1.88428 2.20366 2.19494 1.83802 2.17915 2.02512 2.07891 1.92444 2.16054 2.19820 1.82133 2.16814 2.29372 1.97175 1.90896 1.90639 1.89854 1.90477 1.87073 2.15025 1.95665 2.17628 1.88452 1.95788 1.96077 1.88924 1.88391 1.88501 3.14015 3.13163 -0.01002 3.12907 -3.12653 0.01257 0.00925 -3.13093 3.12591 -0.01427 1.38695 -0.73036 -2.77281 -1.72523 2.44065 0.39820 0.00615 -3.13288 -3.13868 -0.00015 3.13294 -0.00521 -0.00822 3.13681 -3.10486 -1.02460 1.10292 0.03384 2.11409 -2.04157 -0.00582 3.13266 3.13421 -0.01049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000624 0.000099 0.006814 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197787e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 6 7 8 8 9 9 9 11 11 11 5 5 7 8 9 7 10 10 12 11 10 13 12 14 15 16 17 18 1.3002 1.2844 1.4168 1.3939 1.4727 1.3448 1.3932 1.4528 1.1914 1.4959 1.3957 1.0851 1.4805 1.1049 1.1035 1.1 1.1057 1.1067 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 7 1 1 2 3 3 4 3 3 10 3 3 3 12 12 14 4 4 5 7 7 7 16 16 17 3 3 3 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 9 9 10 2 10 10 4 11 11 10 13 13 12 14 15 14 15 15 5 8 8 16 17 18 17 18 18 107.9635 126.2643 125.7556 105.3213 124.8116 116.0601 119.1283 110.2608 123.8086 125.9304 104.3607 124.2088 131.4305 112.9626 109.382 109.2355 108.7886 109.1347 107.1714 123.2189 112.0905 124.6904 107.9737 112.1853 112.3477 108.2348 107.9222 108.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 6 12 9 17 -1 179.8869 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 7 7 1 1 2 2 3 3 3 4 4 4 3 3 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 4 11 4 11 10 13 10 13 12 14 15 12 14 15 3 11 5 8 4 8 4 8 16 17 18 16 17 18 4 5 4 -0.5691 179.293 -179.1495 0.7126 0.5418 -179.3873 179.1314 -0.7978 79.5152 -41.8085 -158.8237 -98.8207 139.8557 22.8404 0.3324 -179.526 -179.8125 0.0201 179.5346 -0.2768 -0.4668 179.7218 -177.67 -58.4897 63.4386 2.1701 121.3505 -116.7213 -0.3588 179.4709 179.5631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 160.08979999999997 AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.164386 0.000000 4.137177 4.520157 0.000000 3.574190 2.830174 2.272236 0.000000 1.225649 1.210187 3.649513 2.520335 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13260 0.85895 0.98068 0.91092 1.34484 0.93588 1.06917 0.42835 0.19009 0.35332 1.13262 0.85889 0.98630 0.90479 1.15802 1.16487 1.02242 0.30174 0.30564 0.31585 1.15927 0.83101 0.83570 0.69420 0.96328 0.99341 1.10929 0.08208 0.11794 0.37722 1.15984 0.83023 0.89473 0.75783 0.97265 1.02358 0.90613 0.04064 0.17450 0.28145 1.15948 0.83057 0.90153 0.54292 1.01816 0.98134 0.99209 0.18271 0.05522 0.24914 1.16040 0.82959 0.95434 0.73190 0.90556 0.83933 0.98605 0.18098 0.19191 0.16750 1.17444 0.81422 0.78107 0.24517 0.88147 0.82941 0.82419 0.01874 -0.04037 0.18180 1.17433 0.81419 0.76186 0.46702 0.82026 0.93845 0.84432 0.06135 0.16137 0.21525 1.17423 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AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.290548 0.000000 4.156099 4.544715 0.000000 3.635089 2.841589 2.266138 0.000000 1.300173 1.284352 3.615561 2.503866 0.000000 6.904225 7.484112 3.520994 5.242806 6.574894 0.000000 4.497466 4.137506 1.416809 1.344784 3.575783 4.194470 0.000000 2.818427 3.660743 1.393872 2.313317 2.523236 4.395089 2.273403 0.000000 5.356921 5.997644 1.472666 3.685035 5.001831 2.671832 2.577683 2.551576 0.000000 2.336830 2.361521 2.203603 1.393186 1.452817 5.319106 2.177040 1.395694 3.640144 0.000000 5.973132 5.353215 2.569794 2.531259 4.979492 4.291372 1.495948 3.711666 3.120814 3.638645 0.000000 6.114760 6.727651 2.462039 4.415935 5.770493 1.191399 3.307366 3.437610 1.480457 4.448620 3.576111 0.000000 2.758840 4.226679 2.195697 3.374334 2.965186 4.600419 3.316396 1.085123 2.879926 2.264901 4.700551 3.692027 0.000000 6.133453 6.554334 2.114107 4.033564 5.662082 3.200001 2.790121 3.348278 1.104873 4.256802 2.880870 2.113328 3.785418 0.000000 5.294864 6.317246 2.111241 4.350967 5.194540 3.208466 3.429605 2.686826 1.103534 3.987248 4.148204 2.116740 2.600841 1.777206 0.000000 6.254828 5.223199 3.438873 2.625153 5.117850 5.212649 2.112654 4.371692 4.184997 3.953935 1.099964 4.594039 5.426852 3.965359 5.192338 0.000000 6.536179 6.051242 2.911001 3.270772 5.614830 3.551573 2.170149 4.140633 3.111766 4.251757 1.105686 3.090459 5.038764 2.937456 4.212758 1.787064 0.000000 6.533308 6.023826 2.945050 3.249204 5.602452 4.678089 2.172901 4.165647 3.185339 4.249252 1.106663 3.860331 5.075231 2.578377 4.118460 1.784323 1.790056 0.000000 1.8693570 0.5305084 0.4500379 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3318 LenP2D= 11884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.509771999889 -600.423419868873 0.086352131015 -600.739523631190 -0.316103762317 -600.693045690722 0.046477940468 -600.769704733625 -0.076659042903 -600.802246595381 -0.032541861756 -600.805432880526 -0.003186285145 -600.806119956239 -0.000687075712 -600.806145084061 -0.000025127823 -600.806148000836 -0.000002916775 -600.806197993799 -0.000049992963 -600.806197892636 0.000000101164 -600.806198142893 -0.000000250257 -600.806198138728 0.000000004165 -600.806198223109 -0.000000084381 -600.806198226697 -0.000000003588 -600.806198226968 -0.000000000271 -600.806198226997 -0.000000000029 -600.806198227010 -0.000000000013 -600.806198227 19 5.987664426932e+02 -2.708641215131e+03 8.563483640945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35868326e+00 -3.42688089e-01 -1.71636149e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.016907102 0.092495579 -0.028056668 0.064440735 -0.069214687 0.039527252 0.010080572 -0.004633871 0.001384324 0.004847648 0.004163426 0.000537363 -0.074842535 -0.017331485 -0.011889154 -0.050752403 0.018863376 0.069115792 0.007885741 0.021230481 -0.005856690 0.007029850 -0.006652997 0.002506968 -0.000046058 -0.003066220 -0.016668762 -0.020898702 -0.014098680 -0.000044154 -0.003974779 -0.016507691 0.006573137 0.041965603 -0.016046711 -0.063908509 -0.002608001 0.004356941 -0.002069731 0.004383691 0.008507923 0.006790571 0.000727285 -0.009267229 0.008096320 0.000768826 0.006186643 -0.002585212 -0.003071691 0.001361344 0.000128913 -0.002842885 -0.000346141 -0.003581761 0.092495579 0.028039009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.824015760847 -600.824124424639 -0.000108663792 -600.824125442991 -0.000001018352 -600.824125832792 -0.000000389801 -600.824161223690 -0.000035390897 -600.824161011482 0.000000212207 -600.824161104484 -0.000000093002 -600.824161357047 -0.000000252563 -600.824161428361 -0.000000071313 -600.824161433318 -0.000000004957 -600.824161433404 -0.000000000086 -600.824161433438 -0.000000000034 -600.824161433441 -0.000000000003 -600.824161433 13 5.982305830792e+02 -2.696496201354e+03 8.506576948016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.799312 -18.795130 -14.212702 -14.117356 -14.062502 -14.032437 -10.039056 -10.010376 -9.998401 -9.993507 -9.988480 -9.936917 -1.108240 -0.994829 -0.951534 -0.888808 -0.870360 -0.771363 -0.752447 -0.707203 -0.651373 -0.586650 -0.554629 -0.532696 -0.517213 -0.481658 -0.473240 -0.464230 -0.452628 -0.432878 -0.428708 -0.410790 -0.388998 -0.384474 -0.346268 -0.343648 -0.336722 -0.294696 -0.264670 -0.260771 -0.253786 -0.249728 -0.234934 -0.134349 -0.073974 -0.059014 -0.055054 -0.001139 0.019149 0.051965 0.065767 0.082294 0.083894 0.086721 0.094725 0.107951 0.121482 0.133731 0.151399 0.154013 0.159008 0.164784 0.205287 0.221390 0.226965 0.244105 0.249610 0.270440 0.281043 0.284809 0.292740 0.308499 0.312427 0.325883 0.343773 0.355934 0.366100 0.378612 0.405604 0.423910 0.435364 0.444203 0.472242 0.507308 0.527260 0.532762 0.544328 0.549301 0.563606 0.589518 0.605944 0.621968 0.650878 0.660363 0.685041 0.704983 0.744818 0.751231 0.777723 0.801528 0.817187 0.833949 0.852170 0.876161 0.897119 0.902453 0.943367 1.019252 1.037468 1.074540 1.082256 1.163550 1.211143 1.250080 1.288373 1.330227 1.364254 1.434221 1.552085 1.732454 22.338264 22.378869 22.412034 22.535611 22.594617 22.602058 31.330032 31.396838 31.438386 31.506527 41.452276 41.548096 29.116768 29.117210 22.046957 22.045446 22.047810 22.046228 15.957994 15.956681 15.953879 15.949894 15.954787 15.955445 2.489101 1.809308 2.811898 2.069422 2.149673 1.801224 1.810274 1.776150 1.804034 1.649302 1.910611 1.446562 1.537455 2.095946 1.609286 1.604342 1.530244 1.265304 2.216142 1.608639 1.220933 1.172297 1.691375 1.781661 1.468464 1.735313 2.396720 1.965435 2.412152 1.538968 2.587957 2.554523 1.861365 1.896174 1.735472 2.126101 1.435030 1.961411 1.490426 2.422564 1.605045 1.675714 1.953275 1.253666 1.349279 1.778138 1.438661 2.134028 1.786657 1.428624 2.237927 1.727248 1.213702 1.618233 1.931920 1.607113 1.884061 1.854401 1.601877 1.698987 1.762875 1.538653 2.042503 1.471708 2.413938 1.947016 1.641721 3.000252 1.555589 2.327334 2.725046 3.154128 2.556598 2.119133 2.105165 2.436384 2.093523 2.090174 2.021066 2.049732 2.136971 2.250161 2.657380 2.809437 2.288465 2.553151 2.798450 2.498466 2.928040 2.799137 3.507266 2.666544 2.800101 2.962771 2.759865 2.624431 2.814863 2.645903 2.655506 3.025946 2.941559 2.985419 3.665721 3.815907 3.561525 4.113832 4.918921 5.349812 57.408607 57.409858 57.409306 57.387374 57.388513 57.394372 80.067554 80.072268 80.062057 80.069073 105.851496 105.839391 5.982305830792D+02 PT908.600S 2017-11-12T09:41:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.204801 -0.151141 -0.163413 -0.041588 0.086852 0.052432 0.289849 -0.258400 -0.422306 0.062988 -0.770790 -0.115250 0.308171 0.274972 0.277190 0.284768 0.254561 0.235903 0.00000 -14.03244 -10.03906 -10.01038 -9.99840 -9.99351 -9.98848 -9.93692 -1.10824 -0.99483 -0.95153 -0.88881 -0.87036 -0.77136 -0.75245 -0.70720 -0.65137 -0.58665 -0.55463 -0.53270 -0.51721 -0.48166 -0.47324 -0.46423 -0.45263 -0.43288 -0.42871 -0.41079 -0.38900 -0.38447 -0.34627 -0.34365 -0.33672 -0.29470 -0.26467 -0.26077 -0.25379 -0.24973 -0.23493 -0.13435 -0.07397 -0.05901 -0.05505 -0.00114 0.01915 0.05197 0.06577 0.08229 0.08389 0.08672 0.09472 0.10795 0.12148 0.13373 0.15140 0.15401 0.15901 0.16478 0.20529 0.22139 0.22697 0.24410 0.24961 0.27044 0.28104 0.28481 0.29274 0.30850 0.31243 0.32588 0.34377 0.35593 0.36610 0.37861 0.40560 0.42391 0.43536 0.44420 0.47224 0.50731 0.52726 0.53276 0.54433 0.54930 0.56361 0.58952 0.60594 0.62197 0.65088 0.66036 0.68504 0.70498 0.74482 0.75123 0.77772 0.80153 0.81719 0.83395 0.85217 0.87616 0.89712 0.90245 0.94337 1.01925 1.03747 1.07454 1.08226 1.16355 1.21114 1.25008 1.28837 1.33023 1.36425 1.43422 1.55209 1.73245 22.33826 22.37887 22.41203 22.53561 22.59462 22.60206 31.33003 31.39684 31.43839 31.50653 41.45228 41.54810 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 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 -18.79931 -18.79513 -14.21270 -14.11736 -14.06250 -14.03244 -10.03906 -10.01038 -9.99840 -9.99351 -9.98848 -9.93692 -1.10824 -0.99483 -0.95153 -0.88881 -0.87036 -0.77136 -0.75245 -0.70720 -0.65137 -0.58665 -0.55463 -0.53270 -0.51721 -0.48166 -0.47324 -0.46423 -0.45263 -0.43288 -0.42871 -0.41079 -0.38900 -0.38447 -0.34627 -0.34365 -0.33672 -0.29470 -0.26467 -0.26077 -0.25379 -0.24973 -0.23493 -0.13435 -0.07397 -0.05901 -0.05505 -0.00114 0.01915 0.05197 0.06577 0.08229 0.08389 0.08672 0.09472 0.10795 0.12148 0.13373 0.15140 0.15401 0.15901 0.16478 0.20529 0.22139 0.22697 0.24410 0.24961 0.27044 0.28104 0.28481 0.29274 0.30850 0.31243 0.32588 0.34377 0.35593 0.36610 0.37861 0.40560 0.42391 0.43536 0.44420 0.47224 0.50731 0.52726 0.53276 0.54433 0.54930 0.56361 0.58952 0.60594 0.62197 0.65088 0.66036 0.68504 0.70498 0.74482 0.75123 0.77772 0.80153 0.81719 0.83395 0.85217 0.87616 0.89712 0.90245 0.94337 1.01925 1.03747 1.07454 1.08226 1.16355 1.21114 1.25008 1.28837 1.33023 1.36425 1.43422 1.55209 1.73245 22.33826 22.37887 22.41203 22.53561 22.59462 22.60206 31.33003 31.39684 31.43839 31.50653 41.45228 41.54810 -0.00060 0.58054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06256 0.00653 -0.09089 -0.00350 0.00470 0.02667 0.01923 0.03438 -0.01965 -0.00173 -0.03606 0.00521 0.02203 0.04803 0.00411 0.03011 0.00111 -0.00998 0.03983 0.01391 0.00072 0.00506 0.00036 0.00021 -0.00008 0.00006 0.00004 -0.00047 -0.00104 -0.00005 0.00443 0.00003 0.00014 0.00000 0.00007 -0.00017 0.00435 -0.01018 0.00588 0.01564 -0.01943 0.01868 0.01777 -0.00817 0.01474 0.00576 0.00220 0.03712 -0.00826 0.00429 -0.01844 -0.01162 -0.00421 -0.00780 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13277 0.85883 0.99022 0.93443 1.33808 0.88456 1.06048 0.44868 0.20541 0.37244 1.13279 0.85878 0.99571 0.93116 1.13868 1.13217 1.00679 0.32533 0.32066 0.33505 1.15926 0.83101 0.83669 0.68645 0.96613 0.99947 1.10882 0.08404 0.10686 0.37488 1.15984 0.83021 0.89650 0.75755 0.97066 1.02460 0.90817 0.03529 0.17092 0.27919 1.15964 0.83052 0.89470 0.62759 0.99368 0.95598 0.96982 0.17103 0.05531 0.26971 1.16050 0.82953 0.96141 0.75868 0.89935 0.83393 0.95551 0.19090 0.20618 0.17810 1.17443 0.81423 0.77990 0.25565 0.88201 0.83179 0.82229 0.01821 -0.03545 0.18140 1.17434 0.81417 0.76251 0.47170 0.81788 0.93746 0.84613 0.06289 0.15902 0.21230 1.17422 0.81432 0.73438 0.67758 0.79407 0.98806 0.89780 0.04516 0.17223 0.11064 1.17426 0.81419 0.76682 0.31947 0.82536 0.87008 0.90054 -0.02420 0.04502 0.20660 1.17414 0.81436 0.72337 0.71568 0.92340 0.89473 0.93553 0.19911 0.17803 0.19633 1.17463 0.81396 0.78850 0.29512 0.84661 0.79279 0.87681 0.16224 0.21776 0.13405 0.50392 0.18887 0.50281 0.21776 0.50246 0.21671 0.50251 0.21229 0.50432 0.24198 0.50530 0.26276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.225898 -0.177127 -0.153611 -0.032948 0.072021 0.025890 0.275537 -0.258405 -0.408462 0.101847 -0.754682 -0.102463 0.307203 0.279437 0.280832 0.285192 0.253701 0.231937 0.00000 -2.47954696e+00 -3.74454665e-01 -1.72290996e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3024 -0.9518 -4.3792 7.7333 -93.2520 -67.9795 -67.5335 4.5066 8.4467 -2.0079 -16.9970 8.2755 8.7215 4.5066 8.4467 -2.0079 -11.7892 0.6708 -1.2851 -17.9759 -23.6893 -41.5251 5.0992 4.5528 -3.6602 13.6358 -2666.4883 -607.4241 -197.3595 2.8657 94.9325 -36.3084 6.9778 21.5063 14.4748 -525.9481 -413.4352 -133.9744 -10.3791 12.9478 -1.3861 0 -600.8241614 4.871E-9 1.708E-4 -12.63685,6.1526205,6.4842295,3.3505548,6.2799511,-1.4927889 C01 [X(C6H6N4O2)] -2.479547 -0.3744547 -1.72291 @ -0.000202261 0.000113389 -0.000114103 -0.000035612 -0.000229819 0.000034414 -0.000041552 0.000027587 -0.000059262 0.000092032 0.000117915 0.000025607 0.000473530 0.000148811 0.000156501 -0.000406706 0.000140938 0.000456460 0.000168309 -0.000025674 0.000010842 0.000141304 -0.000006210 -0.000006366 -0.000037211 -0.000027822 -0.000011105 -0.000512540 -0.000089952 -0.000078552 -0.000064085 -0.000135052 0.000022341 0.000414087 -0.000163442 -0.000438062 0.000021435 0.000010721 -0.000004740 -0.000003417 -0.000018737 0.000035471 0.000006253 0.000065844 -0.000007063 0.000041277 -0.000015192 -0.000026090 -0.000001402 0.000014220 0.000001380 -0.000053441 0.000072474 0.000002326 160.08979999999997 AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000209350 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6970.inp" -scrdir="/scratch/" chk=000209350-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000537 0.000179 0.036625 0.010177 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.761358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.7837674454 132 312 132 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.290548 0.000000 4.156099 4.544715 0.000000 3.635089 2.841589 2.266138 0.000000 1.300172 1.284352 3.615561 2.503866 0.000000 6.904225 7.484112 3.520995 5.242806 6.574894 0.000000 4.497466 4.137506 1.416809 1.344784 3.575783 4.194470 0.000000 2.818427 3.660743 1.393872 2.313316 2.523236 4.395090 2.273403 0.000000 5.356920 5.997644 1.472666 3.685035 5.001831 2.671833 2.577683 2.551575 0.000000 2.336830 2.361522 2.203602 1.393185 1.452818 5.319106 2.177040 1.395693 3.640144 0.000000 5.973132 5.353215 2.569794 2.531259 4.979492 4.291372 1.495948 3.711666 3.120814 3.638644 0.000000 6.114759 6.727651 2.462040 4.415935 5.770493 1.191400 3.307366 3.437609 1.480457 4.448619 3.576111 0.000000 2.758840 4.226679 2.195697 3.374334 2.965187 4.600419 3.316396 1.085124 2.879925 2.264901 4.700551 3.692027 0.000000 6.133453 6.554333 2.114107 4.033564 5.662082 3.200002 2.790121 3.348277 1.104873 4.256801 2.880870 2.113328 3.785417 0.000000 5.294864 6.317246 2.111242 4.350967 5.194541 3.208467 3.429606 2.686826 1.103535 3.987248 4.148205 2.116740 2.600841 1.777206 0.000000 6.254828 5.223199 3.438873 2.625153 5.117850 5.212650 2.112654 4.371692 4.184996 3.953935 1.099964 4.594039 5.426851 3.965358 5.192339 0.000000 6.536179 6.051242 2.911001 3.270773 5.614831 3.551573 2.170149 4.140633 3.111766 4.251757 1.105686 3.090458 5.038765 2.937456 4.212758 1.787065 0.000000 6.533308 6.023825 2.945050 3.249203 5.602452 4.678090 2.172901 4.165647 3.185339 4.249251 1.106663 3.860331 5.075230 2.578377 4.118461 1.784322 1.790056 0.000000 C6H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,12,9,8,7,10,6,4,3,5,1,2/E:(11,12)/CRV:2.2,4.3,5.3,6.3,7.1,8.2,11.1,12.1/rA:18O1O1NN2NN1C3C3CC3CC2HHHHHH/rB:;;;s1s2;;s3s4;s3;s3;s4s5s8;s7;s6s9;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.8693570 0.5305084 0.4500379 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= 3570 NPrTT= 18798 LenC2= 3318 LenP2D= 11884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.508907621830 -600.605558372912 -0.096650751083 -600.709998017705 -0.104439644793 -599.323469080378 1.386528937328 -600.623157705237 -1.299688624859 -600.816114848815 -0.192957143578 -600.822840521602 -0.006725672787 -600.823896518923 -0.001055997322 -600.824155450034 -0.000258931110 -600.824175493851 -0.000020043817 -600.824176772253 -0.000001278402 -600.824153007578 0.000023764675 -600.824152957712 0.000000049866 -600.824153028915 -0.000000071204 -600.824153043428 -0.000000014512 -600.824153122846 -0.000000079418 -600.824153124064 -0.000000001218 -600.824153124183 -0.000000000119 -600.824153124190 -0.000000000006 -600.824153124193 -0.000000000004 -600.824153124 20 5.982306030309e+02 -2.696496162709e+03 8.506576391085e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712801. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 2.93D+02 1.06D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 4.61D+02 6.47D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 1.46D+00 1.60D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 1.15D-03 7.05D-03. 45 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 2.03D-07 7.04D-05. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 2.75D-11 5.57D-07. 3 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 4.64D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.594 1.321 95.761 -1.625 5.523 61.773 248.184 -19.422 232.448 -7.778 30.361 121.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.100S 2017-11-12T09:43:38.000+01:00 -18.79931 -18.79513 -14.21271 -14.11735 -14.06251 -14.03244 -10.03906 -10.01037 -9.99840 -9.99351 -9.98848 -9.93692 -1.10824 -0.99483 -0.95154 -0.88881 -0.87036 -0.77136 -0.75245 -0.70720 -0.65137 -0.58665 -0.55463 -0.53270 -0.51721 -0.48166 -0.47324 -0.46423 -0.45263 -0.43288 -0.42871 -0.41079 -0.38900 -0.38447 -0.34627 -0.34365 -0.33672 -0.29470 -0.26467 -0.26077 -0.25379 -0.24973 -0.23494 -0.13435 -0.07398 -0.05901 -0.05506 -0.00113 0.01915 0.05196 0.06577 0.08229 0.08389 0.08672 0.09473 0.10794 0.12148 0.13373 0.15138 0.15401 0.15901 0.16478 0.20529 0.22137 0.22696 0.24413 0.24960 0.27044 0.28104 0.28479 0.29275 0.30849 0.31242 0.32587 0.34380 0.35593 0.36610 0.37861 0.40561 0.42390 0.43536 0.44420 0.47224 0.50731 0.52726 0.53277 0.54431 0.54929 0.56360 0.58950 0.60593 0.62197 0.65088 0.66037 0.68504 0.70499 0.74482 0.75123 0.77774 0.80152 0.81719 0.83396 0.85218 0.87617 0.89711 0.90245 0.94338 1.01925 1.03744 1.07454 1.08226 1.16357 1.21113 1.25008 1.28836 1.33021 1.36427 1.43424 1.55205 1.73242 22.33826 22.37887 22.41204 22.53561 22.59462 22.60206 31.33002 31.39684 31.43838 31.50653 41.45227 41.54809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.225877 -0.177129 -0.153665 -0.032954 0.072021 0.025941 0.275600 -0.258439 -0.408393 0.101870 -0.754683 -0.102554 0.307201 0.279415 0.280835 0.285189 0.253693 0.231928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.225877 -0.177129 -0.153665 -0.032954 0.072021 0.025941 0.275600 0.048762 0.151857 0.101870 0.016128 -0.102554 0.00000 2.51511093e+00 3.82716330e-02 -1.71152678e+00 1.34594261e+02 1.32074243e+00 9.57613751e+01 -1.62539546e+00 5.52306713e+00 6.17728280e+01 -9.8833 -5.9600 0.0005 0.0007 0.0008 2.4734 21.6862 51.6571 81.4718 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 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 21.4188 51.6241 81.4695 134.6466 161.0854 168.2270 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