Gaussian 09 GINC-KIMIK2035 CBGUSER 000027843 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.08569999999997 0 1 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11883.inp" -scrdir="/scratch/" chk=000027843.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 14 14 14 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 9 10 10 11 9 11 9 12 13 10 14 15 7 11 8 1.3428 1.3427 1.3428 1.3428 1.3428 1.3428 1.4119 1.0106 1.0106 1.4116 1.0107 1.0107 1.2514 1.3958 1.1414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 9 9 12 10 10 14 7 1 1 3 1 1 2 2 2 3 1 2 3 4 4 4 5 5 5 6 9 9 9 10 10 10 11 11 11 10 11 11 12 13 13 14 15 15 11 3 4 4 2 5 5 3 6 6 113.373 113.3639 113.3725 119.4549 119.4557 121.0894 119.4659 119.4649 121.0691 112.9542 126.6264 116.6901 116.6835 126.635 116.6858 116.6792 126.6293 116.6856 116.6851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 6 6 7 7 8 8 13 13 -1 -2 179.8316 estimate D2E/DX2|estimate D2E/DX2 179.8112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 10 10 9 9 11 11 10 10 11 11 9 9 12 12 13 13 14 14 15 15 7 7 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 10 10 10 10 11 11 9 9 11 11 9 9 9 9 10 10 10 10 11 11 3 4 2 5 1 5 3 6 1 4 2 6 1 3 1 3 1 2 1 2 2 3 0.013 -179.9902 -0.0134 179.995 0.0102 -179.9982 -0.0059 -179.9661 -0.0095 179.9937 0.0056 179.9657 0.0116 -179.9912 179.9859 -0.0169 -179.9796 0.0279 -0.027 179.9805 -90.0387 89.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2616 LenP2D= 9525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.95D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00808 0.01484 0.01536 0.01538 0.01544 0.02231 0.02256 0.02383 0.02470 0.04255 0.05663 0.09278 0.12005 0.13587 0.15907 0.15991 0.16001 0.16803 0.23062 0.24708 0.24912 0.25017 0.25050 0.26662 0.39215 0.43719 0.44915 0.45857 0.45861 0.45865 0.45927 0.49521 0.51904 0.53698 0.56579 0.57223 0.57709 0.68059 1.26067 RFO step: Lambda=-1.13717445D-06. 1 2 3 0.00198347 0.00000301 0.00000000 0.00000197 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.59096 2.59230 2.61170 2.56318 2.60800 2.58050 2.58450 1.92138 1.92158 2.58386 1.92201 1.92124 2.40389 2.69338 2.22922 1.99591 1.97816 1.98426 2.08134 2.07944 2.12240 2.07428 2.08456 2.12434 2.06715 2.18851 2.05455 2.04012 2.19645 2.05438 2.03235 2.22307 1.99731 2.06280 3.32775 3.14168 -0.00060 -3.14092 -0.00070 3.14128 0.00151 -3.14046 -0.00120 3.14156 0.00087 3.14120 0.00012 3.14050 -0.00082 -3.14125 3.14145 0.00101 3.14029 -0.00095 0.00088 -3.14036 3.14083 0.00029 -0.00014 -0.00004 -0.00007 -0.00011 0.00003 -0.00004 -0.00012 0.00000 0.00001 -0.00014 0.00001 0.00001 -0.00006 -0.00021 -0.00028 0.00005 -0.00006 -0.00008 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00003 -0.00052 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00006 -0.00002 0.00006 0.00003 -0.00005 0.00004 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00011 0.00011 -0.00001 -0.00006 -0.00001 -0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00014 0.00003 0.00002 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00023 -0.00004 0.00000 0.00004 -0.00006 -0.00001 0.00007 0.00014 -0.00003 -0.00011 0.00003 0.00027 -0.00016 0.00012 0.00016 0.00005 -0.00012 -0.00001 0.00006 0.00032 0.00011 -0.00017 -0.00006 -0.00032 -0.00009 0.00016 -0.00019 0.00006 0.00014 0.00004 -0.00004 -0.00014 0.00109 0.00132 0.00001 0.00015 -0.00044 -0.00019 -0.00028 0.00000 -0.00032 0.00002 0.00003 -0.00034 0.00003 0.00002 0.00053 -0.00042 -0.00047 0.00008 -0.00001 -0.00011 -0.00023 -0.00018 0.00040 -0.00018 -0.00027 0.00044 -0.00338 -0.00006 -0.00009 0.00016 -0.00009 -0.00017 0.00026 0.00019 -0.00045 0.00026 0.00066 0.00060 0.00083 -0.00277 0.00072 -0.00026 -0.00161 -0.00064 0.00113 -0.00058 -0.00124 0.00234 0.00016 0.00194 0.00122 -0.00207 0.00140 -0.00189 0.00172 0.00083 0.00005 -0.00084 -0.00133 -0.00288 0.00012 0.00026 -0.00045 -0.00025 -0.00029 -0.00006 -0.00034 0.00002 0.00004 -0.00035 0.00003 0.00003 0.00067 -0.00040 -0.00045 0.00011 -0.00004 -0.00015 -0.00024 -0.00021 0.00045 -0.00021 -0.00028 0.00049 -0.00361 -0.00010 -0.00010 0.00019 -0.00015 -0.00018 0.00033 0.00033 -0.00048 0.00015 0.00069 0.00087 0.00068 -0.00265 0.00088 -0.00021 -0.00173 -0.00065 0.00120 -0.00027 -0.00113 0.00217 0.00010 0.00162 0.00114 -0.00190 0.00121 -0.00183 0.00186 0.00086 0.00001 -0.00098 -0.00024 -0.00156 2.59109 2.59257 2.61125 2.56293 2.60770 2.58044 2.58416 1.92141 1.92162 2.58350 1.92204 1.92127 2.40456 2.69299 2.22877 1.99603 1.97813 1.98410 2.08110 2.07923 2.12285 2.07407 2.08428 2.12483 2.06354 2.18841 2.05445 2.04032 2.19630 2.05420 2.03268 2.22340 1.99683 2.06295 3.32844 3.14254 0.00008 3.13962 0.00018 3.14107 -0.00022 -3.14111 0.00000 3.14130 -0.00026 -3.13981 0.00022 -3.14107 0.00032 3.14003 -3.14053 -0.00081 -3.14103 -0.00008 0.00089 -3.14135 3.14059 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000096 0.009267 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.573967e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 9 10 10 11 9 11 9 12 13 10 14 15 7 11 8 1.3711 1.3718 1.3821 1.3564 1.3801 1.3655 1.3677 1.0168 1.0169 1.3673 1.0171 1.0167 1.2721 1.4253 1.1797 -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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 9 10 9 9 9 12 10 10 14 7 1 1 3 1 1 2 2 2 3 1 2 3 4 4 4 5 5 5 6 9 9 9 10 10 10 11 11 11 10 11 11 12 13 13 14 15 15 11 3 4 4 2 5 5 3 6 6 114.3573 113.3404 113.6896 119.2521 119.1432 121.6046 118.8475 119.4367 121.7156 118.4391 125.3924 117.717 116.8905 125.8475 117.7074 116.445 127.3728 114.4375 118.1898 -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 = -0.0005|-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 A20 6 7 8 13 -1 190.6659 -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 10 10 9 9 11 11 10 10 11 11 9 9 12 12 13 13 14 14 15 15 7 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 9 9 10 10 10 10 11 11 9 9 11 11 9 9 9 9 10 10 10 10 11 3 4 2 5 1 5 3 6 1 4 2 6 1 3 1 3 1 2 1 2 2 -0.0341 180.0385 -0.0402 179.982 0.0867 -179.9353 -0.0689 179.9982 0.0498 -180.0223 0.0067 -180.0626 -0.047 180.0194 -180.0083 0.0581 -180.0744 -0.0542 0.0503 -179.9295 179.9563 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.08569999999997 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.399578 0.000000 2.399475 2.399600 0.000000 2.345117 4.093108 2.345074 0.000000 2.344809 2.344813 4.092657 4.689500 0.000000 4.076846 2.331256 2.331270 4.675803 4.675522 0.000000 4.708470 2.992257 2.991933 5.232476 5.232618 1.251393 0.000000 5.470568 3.857107 3.856596 5.925026 5.925495 2.392813 1.141425 0.000000 1.342753 2.681197 1.342802 1.411911 3.537832 3.522897 4.151848 4.933864 0.000000 1.342731 1.342836 2.681021 3.538122 1.411636 3.522841 4.152027 4.934204 2.244200 0.000000 2.681082 1.342818 1.342842 3.538202 3.537835 1.395764 2.208283 3.204169 2.244327 2.244225 0.000000 2.532228 4.673648 3.261080 1.010560 4.787812 5.569127 6.125203 6.792424 2.101897 3.860038 4.341662 0.000000 3.261187 4.673666 2.532173 1.010650 5.583551 4.776060 5.274746 5.924121 2.101978 4.341628 3.860107 1.759948 0.000000 3.260998 2.532010 4.673393 5.583686 1.010671 4.775951 5.275175 5.924968 4.341493 2.101850 3.859898 5.755899 6.430400 0.000000 2.532081 3.261065 4.673421 4.787927 1.010714 5.569067 6.125465 6.792944 3.859925 2.101875 4.341539 4.670500 5.755931 1.759924 0.000000 1.7440891 0.8687142 0.6280639 -14.01361 -14.01360 -14.01213 -10.02817 -10.02709 -10.02708 -1.08983 -0.99175 -0.94654 -0.88961 -0.86370 -0.81675 -0.81115 -0.68248 -0.62640 -0.56735 -0.55699 -0.49874 -0.48347 -0.48046 -0.45941 -0.45671 -0.43952 -0.43210 -0.39507 -0.34996 -0.34024 -0.32833 -0.27279 -0.24323 -0.23344 -0.23198 -0.23065 -0.22867 -0.08004 -0.07680 -0.05272 -0.03918 0.05928 0.06429 0.06695 0.08979 0.10904 0.11650 0.16745 0.17336 0.18122 0.20538 0.21793 0.23940 0.24213 0.26634 0.27871 0.28580 0.31544 0.31886 0.32740 0.33152 0.33900 0.37744 0.39093 0.40445 0.41947 0.42705 0.43939 0.44696 0.46956 0.49760 0.50758 0.51069 0.51355 0.53790 0.54018 0.54982 0.57620 0.58387 0.62538 0.64078 0.64247 0.68917 0.69067 0.71853 0.74179 0.76632 0.80466 0.82499 0.84328 0.84544 0.90659 0.92369 0.92535 0.95323 1.08321 1.14483 1.21113 1.24678 1.30775 1.31526 1.39513 1.41028 1.43189 1.46179 22.39276 22.43529 22.44592 31.19716 31.42545 31.44364 31.46681 31.50811 31.51673 31.52360 31.54288 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|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 -14.17878 -14.09168 -14.06264 -14.02805 -14.02803 -14.01361 -14.01360 -14.01213 -10.02817 -10.02709 -10.02708 -1.08983 -0.99175 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-0.04120 -0.15981 0.49317 0.49004 -1.11075 -1.18121 0.14229 -1.11501 -0.38768 0.58157 -0.94382 -1.16959 1.21264 -0.86957 0.21135 0.41815 -0.06380 0.10846 0.32555 0.47444 0.03941 -0.20180 0.53346 -0.16261 -0.02961 0.06354 -0.00884 -0.00357 -0.02306 0.00801 -0.00623 0.01397 0.02087 -0.00339 -0.00697 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.15960 0.83046 0.88279 0.68763 1.11882 0.91773 0.95173 0.30879 -0.09212 0.30952 1.15965 0.83040 0.88714 0.69480 0.96829 1.08553 0.92376 0.00816 0.19579 0.27412 1.15965 0.83040 0.88712 0.69475 0.96838 1.08547 0.92379 0.00826 0.19567 0.27415 1.15910 0.83135 0.82316 0.73039 1.00423 0.95776 1.17891 0.21385 0.19064 0.51175 1.15910 0.83135 0.82316 0.73036 1.00421 0.95786 1.17888 0.21393 0.19058 0.51167 1.15960 0.83046 0.88008 0.73183 0.87309 1.12627 0.95376 -0.00843 0.30038 0.18689 1.15942 0.83063 0.89437 0.44682 1.02820 1.02115 0.99605 0.16954 0.29544 0.14786 1.16043 0.82953 0.95637 0.79261 0.86151 0.96314 0.86861 0.17969 0.23882 0.17230 1.17440 0.81431 0.78792 0.20750 0.88252 0.87547 0.78825 0.16979 0.05992 0.17968 1.17440 0.81431 0.78793 0.20738 0.88254 0.87553 0.78828 0.16968 0.05998 0.17966 1.17430 0.81421 0.78317 0.29876 0.87124 0.90735 0.79891 -0.00228 0.21456 0.21538 0.49151 0.17657 0.49077 0.17419 0.49077 0.17418 0.49144 0.17660 -4.1651 0.0006 -1.0129 4.2865 -60.2135 -48.2393 -67.0284 -0.0039 2.9746 -0.0047 -1.7198 10.2544 -8.5346 -0.0039 2.9746 -0.0047 -29.2614 -0.0078 2.9152 -38.4591 0.0212 4.7663 -2.3674 0.0054 -8.0501 0.0035 -1358.8038 -468.4612 -149.7003 -0.0243 81.1872 -0.0240 -0.0302 -7.3869 0.0003 -244.0607 -287.9859 -152.4803 -0.0312 16.7406 -0.0092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.08569999999997 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.452027 0.000000 2.444658 2.439881 0.000000 2.344067 4.117241 2.341481 0.000000 2.344264 2.337251 4.106231 4.686201 0.000000 4.150929 2.338957 2.394771 4.734317 4.675870 0.000000 4.904951 3.501174 2.677497 4.899828 5.809002 1.272084 0.000000 5.892724 4.670759 3.519571 5.513169 6.962080 2.441139 1.179652 0.000000 1.371079 2.749645 1.380093 1.367660 3.559471 3.616056 4.052052 4.887041 0.000000 1.371788 1.382051 2.738989 3.560013 1.367319 3.578417 4.605166 5.724784 2.305009 0.000000 2.726068 1.356379 1.365541 3.548375 3.534354 1.425277 2.318722 3.440700 2.298636 2.288061 0.000000 2.523428 4.704684 3.267932 1.016753 4.791675 5.632620 5.885311 6.527255 2.064775 3.879451 4.359739 0.000000 3.266605 4.691027 2.510568 1.016858 5.579355 4.826397 4.722501 5.130646 2.063742 4.366148 3.859683 1.775223 0.000000 3.265253 2.497683 4.675711 5.577394 1.017083 4.742862 5.965595 7.143342 4.363109 2.060575 3.837641 5.760796 6.419708 0.000000 2.526323 3.266363 4.696900 4.794545 1.016677 5.584804 6.661614 7.789531 3.881527 2.066296 4.349876 4.681872 5.764758 1.776315 0.000000 1.9402321 0.7982366 0.5655585 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2610 LenP2D= 9473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.98D-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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -553.753618524408 -553.728323806489 0.025294717919 -553.974373890862 -0.246050084374 -553.969962488015 0.004411402848 -553.976098115019 -0.006135627004 -553.983705292179 -0.007607177160 -553.984659606870 -0.000954314691 -553.984702859226 -0.000043252356 -553.984705453573 -0.000002594347 -553.984625008803 0.000080444770 -553.984624714506 0.000000294297 -553.984625026457 -0.000000311951 -553.984625203128 -0.000000176670 -553.984625248464 -0.000000045336 -553.984625249658 -0.000000001194 -553.984625249662 -0.000000000004 -553.984625249686 -0.000000000024 -553.984625250 17 5.522598952809e+02 -2.437981882821e+03 7.595387332345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25666794. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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. -1.63866298e+00 2.27306247e-04 -3.98491940e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 7 7 7 6 6 6 1 1 1 1 -0.017828127 -0.000049119 -0.005120904 0.020108468 0.010967390 0.006809021 0.020128658 -0.010988823 0.006814279 0.017064768 0.028963950 0.004747825 0.016845847 -0.028743042 0.004678298 0.024768993 0.000017756 0.020604801 -0.040079679 0.000011814 0.046184734 0.062008645 -0.000026299 -0.063375141 -0.041970198 -0.057102794 -0.011284885 -0.041926584 0.057005982 -0.011262393 -0.017345575 -0.000015046 0.001592777 -0.005266895 0.001803738 -0.001607691 0.004308721 -0.003866631 0.001392163 0.004315670 0.003846854 0.001394257 -0.005132713 -0.001825732 -0.001567141 0.063375141 0.024555939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.014103014017 -554.014355185172 -0.000252171155 -554.014347809286 0.000007375886 -554.014360461237 -0.000012651952 -554.014360265952 0.000000195286 -554.014360927060 -0.000000661109 -554.014362324590 -0.000001397530 -554.014373966350 -0.000011641760 -554.014374067964 -0.000000101615 -554.014374008669 0.000000059295 -554.014374067602 -0.000000058933 -554.014374075394 -0.000000007792 -554.014374075489 -0.000000000095 -554.014374075509 -0.000000000019 -554.014374075522 -0.000000000014 -554.014374076 15 5.516678420282e+02 -2.419879692520e+03 7.510296313817e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25664977. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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 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 -14.176186 -14.098633 -14.073968 -14.032946 -14.031842 -14.008788 -14.006929 -14.005897 -10.026129 -10.025028 -10.023663 -1.064865 -0.966139 -0.926243 -0.889293 -0.855765 -0.811006 -0.800971 -0.670972 -0.617638 -0.564812 -0.548470 -0.503395 -0.474075 -0.468729 -0.454902 -0.442349 -0.438091 -0.420578 -0.397025 -0.348386 -0.336808 -0.324926 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-1.12937 -0.78363 0.73154 -0.07128 0.27404 0.61092 0.42381 -0.08515 -0.44253 -0.36900 -0.52079 -0.06024 0.36779 -0.02104 -0.00649 -0.05708 -0.02853 -0.01127 -0.00388 0.00491 0.00715 0.00221 0.00139 -0.02665 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.15966 0.83046 0.88028 0.71530 1.11098 0.89944 0.94792 0.31402 -0.06346 0.32789 1.15971 0.83037 0.88602 0.72853 0.92768 1.08679 0.93003 -0.03060 0.24496 0.31349 1.15968 0.83041 0.88096 0.72494 0.97379 1.03429 0.94550 0.08084 0.17345 0.33034 1.15906 0.83135 0.82439 0.72050 0.99947 0.96463 1.19249 0.19006 0.18106 0.52118 1.15907 0.83135 0.82474 0.72104 0.99010 0.97526 1.19029 0.18477 0.18639 0.51968 1.15977 0.83026 0.89160 0.76212 0.90529 0.93175 1.06506 0.05746 0.11142 0.31753 1.15951 0.83069 0.89621 0.49867 1.02078 0.97497 1.00414 0.11860 0.14646 0.29925 1.16058 0.82946 0.96735 0.84489 0.85992 0.86144 0.91966 0.17668 0.17433 0.23810 1.17446 0.81434 0.78808 0.21278 0.87985 0.87373 0.77251 0.19078 0.02965 0.18357 1.17445 0.81434 0.78737 0.21371 0.87779 0.87587 0.77244 0.14776 0.08016 0.18727 1.17440 0.81432 0.78819 0.26378 0.84164 0.89691 0.80341 -0.01566 0.21649 0.20898 0.48722 0.17521 0.48674 0.17306 0.48609 0.17051 0.48751 0.17576 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N N N N C C C H H H H -0.122500 -0.076981 -0.134211 -0.584180 -0.582690 -0.032273 0.050724 -0.032421 0.080261 0.068824 0.007534 0.337575 0.340206 0.343401 0.336732 0.00000 -1.69169628e+00 -2.20257147e-01 -9.23299138e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2999 -0.5598 -0.2347 4.3425 -59.3634 -50.2979 -63.9294 -0.6093 0.4326 0.7751 -1.4999 7.5657 -6.0658 -0.6093 0.4326 0.7751 -41.8126 -3.3785 12.5554 -53.4184 21.2273 1.7727 9.3029 -0.7531 0.2716 -2.4769 -1491.2179 -551.7193 -66.9129 147.2592 -22.0897 100.2122 -0.1146 -30.5842 -16.3153 -302.5214 -269.4116 -152.6447 0.1191 -2.9984 41.2026 0 -554.0143741 5.595E-9 1.03E-4 -1.115102,5.6248848,-4.5097828,-0.4529658,0.321638,0.5762911 C01[X(C3H4N8)] -1.6916963 -0.2202571 -0.0923299 @ 0.000147018 -0.000053406 0.000030241 0.000081785 -0.000025129 -0.000079659 0.000101796 -0.000017303 0.000024608 0.000016757 0.000089027 0.000062009 0.000048338 -0.000094936 0.000020735 -0.000025334 0.000292608 -0.000013428 -0.000013815 -0.000283362 -0.000020665 -0.000202504 0.000187944 0.000003357 -0.000183466 0.000015683 -0.000220788 -0.000030139 0.000079541 0.000043953 0.000007157 -0.000196185 0.000163793 -0.000008842 0.000012123 0.000003926 0.000027215 0.000008309 -0.000001463 0.000036079 0.000000764 -0.000012332 -0.000002044 -0.000015677 -0.000004289 148.08569999999997 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000027843 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H4N8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.08569999999997 0 1 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19782.inp" -scrdir="/scratch/" chk=000027843-Freq.chk nprocshared=8 mem=31GB #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 000027843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 14 14 14 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 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 (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| 0.000301 0.000108 0.007375 0.001759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.1678278664 118 280 118 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.08569999999997 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.452028 0.000000 2.444658 2.439881 0.000000 2.344068 4.117242 2.341481 0.000000 2.344264 2.337251 4.106230 4.686201 0.000000 4.150929 2.338958 2.394772 4.734318 4.675870 0.000000 4.904950 3.501174 2.677497 4.899828 5.809001 1.272083 0.000000 5.892725 4.670759 3.519571 5.513170 6.962080 2.441139 1.179653 0.000000 1.371079 2.749646 1.380093 1.367660 3.559471 3.616056 4.052052 4.887042 0.000000 1.371788 1.382051 2.738989 3.560013 1.367318 3.578417 4.605165 5.724784 2.305009 0.000000 2.726068 1.356379 1.365541 3.548376 3.534354 1.425278 2.318722 3.440700 2.298637 2.288061 0.000000 2.523428 4.704684 3.267931 1.016752 4.791675 5.632620 5.885310 6.527255 2.064774 3.879451 4.359739 0.000000 3.266605 4.691027 2.510568 1.016857 5.579355 4.826397 4.722502 5.130647 2.063742 4.366147 3.859683 1.775222 0.000000 3.265253 2.497683 4.675711 5.577394 1.017083 4.742862 5.965594 7.143343 4.363109 2.060575 3.837641 5.760796 6.419708 0.000000 2.526322 3.266363 4.696899 4.794546 1.016678 5.584804 6.661614 7.789532 3.881527 2.066296 4.349876 4.681873 5.764757 1.776314 0.000000 C3H4N8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.08569999999997 AuxInfo=1/0/N:9,10,11,4,5,8,1,3,2,6,7/E:(1,2)(4,5)(8,9)/CRV:1.3,2.3,3.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:15N2N2N2NNN2N2N1C3C3C3HHHH/rB:;;;;;s6;s7;s1s3s4;s1s2s5;s2s3s6;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 1.9402317 0.7982366 0.5655585 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= 2775 NPrTT= 14778 LenC2= 2610 LenP2D= 9473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.98D-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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -553.785755657912 -553.098261315843 0.687494342069 -553.515624465320 -0.417363149477 -553.298079966006 0.217544499314 -553.992644453006 -0.694564487000 -553.986223619248 0.006420833758 -553.985427875541 0.000795743707 -554.013784300389 -0.028356424848 -554.014318902686 -0.000534602297 -554.014331669367 -0.000012766682 -554.014339621796 -0.000007952428 -554.014363542432 -0.000023920637 -554.014363087788 0.000000454644 -554.014363540530 -0.000000452742 -554.014363691241 -0.000000150712 -554.014363724129 -0.000000032887 -554.014363729068 -0.000000004940 -554.014363729125 -0.000000000056 -554.014363729128 -0.000000000003 -554.014363729131 -0.000000000003 -554.014363729 20 5.516679068153e+02 -2.419879796458e+03 7.510296980472e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25665405. IVT= 62196 IEndB= 62196 NGot= 4160749568 MDV= 4136036642 LenX= 4136036642 LenY= 4136022277 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25652861. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.42D-15 2.08D-09 XBig12= 4.62D+02 1.28D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.42D-15 2.08D-09 XBig12= 4.85D+02 8.12D+00. 45 vectors produced by pass 2 Test12= 6.42D-15 2.08D-09 XBig12= 2.02D+00 2.33D-01. 45 vectors produced by pass 3 Test12= 6.42D-15 2.08D-09 XBig12= 3.42D-03 9.05D-03. 42 vectors produced by pass 4 Test12= 6.42D-15 2.08D-09 XBig12= 9.63D-07 1.17D-04. 13 vectors produced by pass 5 Test12= 6.42D-15 2.08D-09 XBig12= 1.30D-10 1.61D-06. 2 vectors produced by pass 6 Test12= 6.42D-15 2.08D-09 XBig12= 4.11D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.277 -14.631 103.604 -0.002 0.001 36.671 351.087 -79.553 240.551 -0.004 0.001 53.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT257.800S 2017-04-30T00:30:11.000+02:00 -14.17619 -14.09864 -14.07397 -14.03294 -14.03184 -14.00878 -14.00693 -14.00589 -10.02613 -10.02502 -10.02366 -1.06487 -0.96614 -0.92624 -0.88929 -0.85576 -0.81100 -0.80097 -0.67097 -0.61763 -0.56481 -0.54847 -0.50339 -0.47407 -0.46873 -0.45490 -0.44235 -0.43809 -0.42057 -0.39703 -0.34838 -0.33681 -0.32492 -0.28019 -0.23998 -0.22816 -0.22765 -0.22382 -0.22315 -0.09360 -0.08978 -0.04749 -0.01988 0.05724 0.06042 0.07383 0.07504 0.10118 0.10895 0.15018 0.16666 0.17993 0.21036 0.22733 0.22936 0.24914 0.26527 0.27791 0.28792 0.31271 0.32360 0.32869 0.34054 0.34339 0.37529 0.38288 0.39716 0.41125 0.42501 0.43079 0.44617 0.47140 0.47216 0.49960 0.51124 0.52438 0.53540 0.53774 0.54581 0.57852 0.58828 0.61759 0.63709 0.65151 0.67203 0.70057 0.70338 0.73267 0.75929 0.79615 0.82375 0.84161 0.84926 0.90942 0.91746 0.92454 0.99592 1.04955 1.14520 1.17541 1.28013 1.30946 1.32800 1.37993 1.41903 1.43218 1.48328 22.36861 22.43134 22.43517 31.15912 31.43389 31.44362 31.48601 31.49494 31.50770 31.52116 31.53516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N N N N C C C H H H H -0.122593 -0.076937 -0.134233 -0.584209 -0.582693 -0.032249 0.050706 -0.032414 0.080310 0.068876 0.007547 0.337561 0.340196 0.343408 0.336722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N N N N C C C -0.122593 -0.076937 -0.134233 0.093548 0.097438 -0.032249 0.050706 -0.032414 0.080310 0.068876 0.007547 0.00000 1.55596025e+00 7.05353346e-01 1.09396960e-03 1.51277029e+02 -1.46311813e+01 1.03604097e+02 -2.12933674e-03 5.85358295e-04 3.66708180e+01 -9.9605 0.0007 0.0010 0.0011 5.6406 6.8169 77.8647 111.7168 180.2819 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 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 77.8598 111.7167 180.2818 188.7866 218.9330 306.4951 322.1872 442.9814 485.2977 497.5132 501.2973 515.4530 548.1652 553.2747 557.4229 602.1428 686.9167 687.0437 711.5832 794.5424 887.0936 912.9992 997.2910 1036.5364 1130.4828 1224.0472 1278.0699 1362.8849 1418.2614 1468.7688 1519.3877 1526.8792 1601.9192 1633.0142 2069.6950 3553.5350 3555.7420 3713.3553 3713.8838 9.4560 9.3263 8.2775 6.5966 7.9426 3.3540 4.0977 11.5054 12.7204 3.7089 1.2044 1.2251 1.0565 8.6166 1.0410 7.0034 9.7104 8.7661 11.5149 12.3692 10.0463 3.3436 3.7686 2.8761 2.4450 6.3602 6.4205 10.2146 5.2564 5.8790 1.9255 4.2471 1.4934 2.1567 13.9911 1.0442 1.0447 1.1059 1.1059 0.0338 0.0686 0.1585 0.1385 0.2243 0.1856 0.2506 1.3302 1.7651 0.5409 0.1783 0.1918 0.1870 1.5541 0.1906 1.4961 2.6996 2.4380 3.4353 4.6007 4.6580 1.6421 2.2084 1.8207 1.8410 5.6146 6.1792 11.1786 6.2295 7.4724 2.6189 5.8338 2.2580 3.3885 35.3113 7.7689 7.7821 8.9849 8.9872 1.6374 0.6475 0.9768 7.3274 5.2531 8.8140 1.7938 0.1925 2.9573 1.5138 25.8256 587.2466 6.9816 4.1416 1.3440 10.4947 1.0158 6.5406 0.0047 47.5207 1.2309 16.2950 3.5162 7.1061 0.0422 16.3534 1.8318 571.8631 0.2366 540.7324 49.7432 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