Gaussian 09 GINC-KIMIK2019 CBGUSER 000081563 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.09639999999996 0 1 AuxInfo=1/0/N:12,10,11,9,8,6,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.2,11.2/rA:18NN2N2N2N2NNNC3C3C3C3HHHHHH/rB:;;;s4;;;;s1s2s4;s1s3s6;s1s5s7;s2s3s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5952.inp" -scrdir="/scratch/" chk=000081563.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 000081563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 14 14 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 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 R19 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 9 12 10 12 5 9 11 10 13 14 11 15 16 12 17 18 1.3705 1.3873 1.3627 1.3535 1.3132 1.3016 1.3911 1.3786 1.3188 1.3135 1.369 1.0109 1.0155 1.3518 1.0159 1.0111 1.3751 1.0142 1.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 9 10 5 4 10 10 13 11 11 15 12 12 17 1 1 2 1 1 3 1 1 5 2 2 3 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 11 11 12 12 9 11 13 14 14 15 16 16 17 18 18 2 4 4 3 6 6 5 7 7 3 8 8 121.8067 106.1387 132.0545 117.1967 120.3526 108.1064 107.5649 122.4967 119.016 114.2852 119.8783 123.88 113.6426 121.2155 121.2287 117.5557 119.8996 108.6666 131.4338 117.1097 119.5625 123.3277 109.5235 122.1697 128.3068 123.6346 119.277 117.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 10 10 11 11 9 9 11 11 9 9 10 10 12 12 9 9 12 12 10 10 9 5 5 4 4 13 13 14 14 15 15 16 16 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 12 12 10 10 12 12 5 9 9 11 11 10 10 10 10 11 11 11 11 12 12 12 12 2 4 2 4 3 6 3 6 5 7 5 7 1 4 3 8 1 6 2 8 11 1 2 1 7 1 3 1 3 1 5 1 5 2 3 2 3 -0.0193 179.9866 179.9958 0.0018 0.0141 179.9524 179.9944 -0.0672 -0.0122 -179.9792 -179.9949 0.0381 0.0142 -179.9933 -0.005 -179.9996 -0.0044 -179.9403 0.0001 179.9948 -0.0164 0.0088 -179.9843 0.0176 179.982 29.7997 -150.266 -174.5643 5.3701 -174.5333 5.5064 24.9282 -155.0321 -179.9502 0.0549 -0.0263 179.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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= 3393 LenP2D= 12335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.01238 0.02016 0.02024 0.02030 0.02117 0.02203 0.02316 0.02361 0.02519 0.02588 0.03364 0.04237 0.04749 0.05748 0.13277 0.15591 0.16007 0.16017 0.16258 0.16573 0.19029 0.24491 0.25031 0.25057 0.25194 0.25385 0.25950 0.30488 0.33971 0.42950 0.44469 0.45123 0.45280 0.45300 0.45315 0.45814 0.45930 0.47871 0.50029 0.50532 0.52165 0.52796 0.55707 0.58255 0.61262 0.63414 0.65565 RFO step: Lambda=-1.08950959D-06. 1 2 3 0.00193034 0.00000618 0.00000000 0.00001435 0.00001309 0.00001309 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.70867 2.64434 2.66076 2.57852 2.56315 2.52778 2.64948 2.69532 2.57959 2.54481 2.57375 1.95175 1.92182 2.68899 1.94079 1.94112 2.59213 1.91974 1.92131 2.09269 1.84587 2.34462 2.00993 2.04342 1.86223 1.90905 2.04692 2.07084 2.16538 1.98109 1.98194 1.93333 2.08408 2.07339 2.12571 2.10869 1.90407 2.27043 2.09416 2.03693 2.15209 1.90355 2.12737 2.25225 2.21749 2.06131 2.00439 0.00036 -3.13984 3.13896 -0.00124 0.00025 3.14128 -3.13732 0.00371 0.00176 3.13821 3.13972 -0.00701 -0.00096 3.13892 0.00109 -3.14154 -0.00019 -3.14118 -0.00052 -3.14110 0.00083 0.00029 -3.13974 -0.00163 -3.13761 0.00390 -3.13827 3.13475 -0.00743 -2.03502 1.10031 2.01935 -1.12850 -3.14145 -0.00077 0.00098 -3.14152 0.00017 0.00031 0.00010 0.00004 -0.00007 -0.00018 -0.00015 0.00002 -0.00003 0.00019 -0.00004 -0.00013 0.00003 0.00017 0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00013 -0.00004 0.00016 0.00005 0.00014 0.00007 -0.00003 0.00013 0.00004 -0.00017 -0.00003 -0.00005 0.00004 0.00008 0.00002 -0.00010 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00010 -0.00009 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00006 0.00002 0.00009 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00001 0.00004 0.00007 0.00010 -0.00001 0.00006 -0.00001 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00053 0.00028 -0.00033 -0.00020 -0.00033 0.00002 -0.00054 0.00029 -0.00060 -0.00026 -0.00033 -0.00029 0.00002 0.00030 0.00012 0.00009 0.00003 0.00001 0.00002 -0.00004 -0.00020 0.00007 0.00036 0.00038 0.00004 -0.00012 0.00066 0.00004 -0.00068 -0.00053 0.00015 -0.00055 0.00040 0.00021 -0.00063 -0.00034 0.00004 0.00030 -0.00035 0.00049 -0.00015 0.00024 0.00011 -0.00035 -0.00013 -0.00002 0.00015 -0.00140 -0.00183 0.00054 0.00011 0.00154 0.00204 -0.00107 -0.00058 -0.00021 -0.00012 0.00215 0.00225 0.00074 0.00127 -0.00026 -0.00036 -0.00104 -0.00158 0.00042 0.00052 -0.00016 0.00002 -0.00046 0.00023 0.00013 -0.00012 0.00039 0.00185 0.00236 -0.00458 -0.00446 -0.00347 -0.00335 0.00053 0.00044 -0.00004 -0.00013 0.00002 0.00027 0.00016 0.00009 0.00004 -0.00023 -0.00020 -0.00011 0.00015 0.00031 -0.00010 -0.00012 0.00002 0.00034 0.00002 -0.00014 0.00002 0.00001 0.00001 -0.00023 0.00009 0.00014 0.00000 0.00020 0.00023 -0.00013 0.00016 0.00041 -0.00052 0.00031 -0.00088 0.00017 0.00031 0.00001 -0.00032 0.00011 -0.00016 0.00005 0.00004 -0.00044 0.00040 -0.00004 -0.00009 0.00014 -0.00011 -0.00001 0.00012 0.00185 0.00082 0.00076 -0.00026 -0.00193 -0.00154 -0.00046 -0.00007 -0.00039 0.00202 -0.00171 0.00070 -0.00040 0.00086 -0.00103 0.00056 0.00061 0.00019 0.00095 -0.00060 -0.00104 0.00078 -0.00037 0.00089 -0.00175 -0.00227 -0.00186 0.00284 0.00325 0.00892 0.01186 0.00918 0.01212 -0.00117 0.00022 -0.00054 0.00086 0.00054 0.00055 -0.00019 -0.00011 -0.00029 -0.00021 -0.00074 0.00019 -0.00045 0.00005 -0.00043 -0.00041 0.00004 0.00063 0.00014 -0.00005 0.00004 0.00002 0.00002 -0.00020 -0.00008 0.00028 0.00037 0.00059 0.00028 -0.00025 0.00081 0.00044 -0.00120 -0.00022 -0.00073 -0.00038 0.00072 0.00023 -0.00095 -0.00022 -0.00014 0.00036 -0.00030 0.00005 0.00026 0.00018 0.00003 -0.00020 -0.00023 -0.00003 0.00026 0.00044 -0.00101 0.00130 -0.00015 -0.00038 0.00051 -0.00153 -0.00065 -0.00061 0.00191 0.00043 0.00295 0.00033 0.00213 -0.00128 0.00021 -0.00044 -0.00139 0.00137 -0.00008 -0.00120 0.00080 -0.00083 0.00112 -0.00163 -0.00239 -0.00147 0.00469 0.00561 0.00434 0.00740 0.00571 0.00877 -0.00065 0.00066 -0.00058 0.00073 2.70921 2.64488 2.66057 2.57841 2.56286 2.52757 2.64874 2.69551 2.57914 2.54486 2.57332 1.95134 1.92186 2.68962 1.94093 1.94107 2.59218 1.91975 1.92133 2.09248 1.84579 2.34490 2.01030 2.04400 1.86251 1.90881 2.04773 2.07128 2.16418 1.98087 1.98121 1.93295 2.08480 2.07362 2.12476 2.10847 1.90394 2.27078 2.09386 2.03698 2.15234 1.90373 2.12740 2.25205 2.21726 2.06128 2.00465 0.00081 -3.14085 3.14026 -0.00139 -0.00013 -3.14140 -3.13885 0.00307 0.00115 3.14012 3.14016 -0.00406 -0.00062 3.14105 -0.00020 -3.14134 -0.00062 3.14062 0.00084 -3.14119 -0.00037 0.00109 -3.14057 -0.00051 -3.13924 0.00151 -3.13974 3.13944 -0.00182 -2.03069 1.10771 2.02506 -1.11973 3.14109 -0.00010 0.00041 -3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000077 0.009384 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.888241e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 9 12 10 12 5 9 11 10 13 14 11 15 16 12 17 18 1.4334 1.3993 1.408 1.3645 1.3564 1.3376 1.402 1.4263 1.3651 1.3467 1.362 1.0328 1.017 1.423 1.027 1.0272 1.3717 1.0159 1.0167 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 9 9 10 9 10 5 4 10 10 13 11 11 15 12 12 17 1 1 2 1 1 3 1 1 5 2 2 3 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 11 11 12 12 9 11 13 14 14 15 16 16 17 18 18 2 4 4 3 6 6 5 7 7 3 8 8 119.9021 105.7606 134.337 115.1604 117.0791 106.6979 109.3808 117.2796 118.6504 124.0669 113.5082 113.5571 110.7714 119.4093 118.7965 121.7942 120.8189 109.0952 130.0858 119.9867 116.7078 123.3056 109.0654 121.8894 129.0444 127.0528 118.1043 114.8428 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 D36 10 10 11 11 9 9 11 11 9 9 10 10 12 12 9 9 12 12 10 10 9 5 5 4 4 13 13 14 14 15 15 16 16 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 12 12 10 10 12 12 5 9 9 11 11 10 10 10 10 11 11 11 11 12 12 12 2 4 2 4 3 6 3 6 5 7 5 7 1 4 3 8 1 6 2 8 11 1 2 1 7 1 3 1 3 1 5 1 5 2 3 2 0.0207 -179.8997 179.8491 -0.0713 0.0141 -180.0182 -179.755 0.2127 0.1009 179.8064 179.8929 -0.4016 -0.0548 179.847 0.0623 -179.9972 -0.0106 180.0239 -0.0299 -179.972 0.0474 0.0169 -179.8939 -0.0936 -179.7716 0.2236 -179.8098 179.6077 -0.4257 -116.5983 63.0432 115.6999 -64.6585 180.0083 -0.0441 0.0564 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09639999999996 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129 130 131 132 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 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 1.15903 0.83105 0.84032 0.63509 1.01073 1.01980 1.14774 0.14020 0.12065 0.42020 1.15950 0.83057 0.87309 0.68085 0.94993 1.12021 0.94013 -0.06505 0.18808 0.29111 1.15946 0.83064 0.86586 0.67865 1.00771 1.06574 0.94492 0.04084 0.18068 0.31803 1.15990 0.83009 0.90185 0.78171 0.82556 1.13628 0.91803 -0.05550 0.27046 0.28590 1.15988 0.83015 0.89970 0.75960 1.04901 0.92073 0.91923 0.18101 0.06169 0.29515 1.15904 0.83134 0.82074 0.73294 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160.09639999999996 AuxInfo=1/0/N:12,10,11,9,8,6,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.2,11.2/rA:18NN2N2N2N2NNNC3C3C3C3HHHHHH/rB:;;;s4;;;;s1s2s4;s1s3s6;s1s5s7;s2s3s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.433190 0.000000 2.370323 2.469239 0.000000 2.279935 2.474676 4.126867 0.000000 2.243812 3.584654 4.556379 1.426302 0.000000 2.350784 4.190018 2.375919 4.625334 4.285662 0.000000 2.474704 4.858774 4.466230 3.658402 2.500483 2.903917 0.000000 4.045950 2.339693 2.337360 4.800395 5.778935 4.712475 6.467308 0.000000 1.433367 1.364492 2.783702 1.365058 2.239767 3.671357 3.632315 3.556417 0.000000 1.399323 2.830321 1.337641 3.592850 3.626962 1.361970 3.144542 3.553434 2.452029 0.000000 1.408015 3.565078 3.742215 2.263312 1.346653 3.002803 1.422952 5.422368 2.265702 2.587385 0.000000 2.675507 1.356359 1.402043 3.621533 4.467762 3.621427 5.111363 1.371698 2.296790 2.337194 4.051418 0.000000 2.486537 4.713845 3.278562 4.604628 3.953153 1.032821 2.076986 5.583818 3.917123 2.052104 2.606866 4.388520 0.000000 3.276148 4.798648 2.593909 5.554000 5.293377 1.016985 3.845336 4.849195 4.497117 2.053639 4.019289 3.978537 1.810448 0.000000 3.156331 5.462244 5.123152 4.111903 2.876633 3.511857 1.027021 7.101497 4.220957 3.822489 2.060441 5.754515 2.644487 4.391499 0.000000 3.151932 5.459638 5.111408 4.118205 2.886064 3.495588 1.027196 7.092901 4.221079 3.810921 2.061130 5.746740 2.630254 4.375838 1.690610 0.000000 4.602916 3.260334 2.489894 5.668366 6.529797 4.777170 6.907559 1.015880 4.363396 3.821565 6.009630 2.069322 5.739507 4.697088 7.544031 7.532934 0.000000 4.649167 2.518988 3.268747 4.950638 6.102508 5.621245 7.119350 1.016713 3.870256 4.387548 5.955586 2.063696 6.438773 5.828239 7.737179 7.730551 1.775974 0.000000 1.7276362 0.8537477 0.5732525 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 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= 3385 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.08D-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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -593.012690626096 -593.083745600206 -0.071054974110 -593.163232669482 -0.079487069277 -592.671080471168 0.492152198315 -593.214650354190 -0.543569883022 -593.256512384585 -0.041862030395 -593.262046918625 -0.005534534040 -593.262292430559 -0.000245511933 -593.262296593027 -0.000004162468 -593.262301886789 -0.000005293762 -593.262353191842 -0.000051305053 -593.262353202372 -0.000000010530 -593.262353333119 -0.000000130747 -593.262353388481 -0.000000055362 -593.262353394376 -0.000000005896 -593.262353394535 -0.000000000158 -593.262353394583 -0.000000000048 -593.262353394597 -0.000000000014 -593.262353395 18 5.917874631064e+02 -2.804098967821e+03 9.095007492323e+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= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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. -4.73435455e-01 3.59690418e+00 -3.50057856e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.008804928 0.058376619 -0.001517685 -0.003258589 -0.035075545 -0.000026453 -0.032749150 0.027000103 0.000956512 -0.008781075 -0.052773686 -0.002536501 0.037627974 -0.016990627 0.000808654 0.000184488 0.016897863 0.001718657 0.036939660 0.029921311 -0.005968400 -0.007082082 0.007731011 -0.000099028 -0.031535383 -0.025140259 -0.000273408 -0.000723044 -0.010646408 -0.004399928 0.008889296 0.013226547 0.005336939 -0.010059709 0.004698278 0.003244895 0.002837154 -0.003472655 -0.006584412 -0.008888450 -0.002198567 0.000893590 0.000221739 -0.008078787 -0.001615656 -0.001200625 -0.003193819 0.010176108 0.003188082 0.004785447 -0.000002322 0.005584786 -0.005066826 -0.000111562 0.058376619 0.017424934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.294022971643 -593.294132072301 -0.000109100658 -593.294128910115 0.000003162186 -593.294133108678 -0.000004198563 -593.294159513365 -0.000026404686 -593.294159365138 0.000000148226 -593.294159639871 -0.000000274733 -593.294159670421 -0.000000030549 -593.294159691566 -0.000000021145 -593.294159691934 -0.000000000369 -593.294159691949 -0.000000000015 -593.294159691963 -0.000000000014 -593.294159692 12 5.908398675374e+02 -2.774884253232e+03 8.956720881599e+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= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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 -14.084221 -14.043007 -14.036728 -14.025667 -14.022955 -14.013572 -14.006784 -13.999182 -10.050539 -10.021142 -10.001640 -9.996388 -1.002583 -0.937908 -0.900826 -0.858734 -0.846058 -0.819142 -0.816290 -0.720958 -0.642533 -0.612043 -0.581180 -0.556976 -0.520085 -0.497778 -0.493570 -0.491010 -0.456016 -0.444436 -0.443992 -0.438874 -0.371746 -0.358361 -0.283326 -0.276799 -0.267638 -0.266431 -0.252623 -0.235086 -0.221625 -0.201078 -0.190917 -0.068852 -0.042876 -0.003904 0.029134 0.058583 0.063949 0.069734 0.089719 0.106430 0.113851 0.114502 0.138077 0.153026 0.167304 0.177441 0.202824 0.212602 0.225367 0.232777 0.259439 0.274526 0.298164 0.298624 0.306394 0.316100 0.333442 0.334232 0.347596 0.366402 0.380948 0.381155 0.397392 0.425947 0.446770 0.458511 0.464341 0.476182 0.494280 0.498951 0.504933 0.526460 0.530468 0.534545 0.576931 0.590296 0.600968 0.612206 0.618734 0.640224 0.662064 0.668708 0.682991 0.725435 0.740625 0.768581 0.790227 0.828452 0.852246 0.858546 0.890062 0.905734 0.914030 0.915019 0.921650 0.949758 1.006945 1.021246 1.109462 1.159473 1.244336 1.320550 1.338204 1.371580 1.426977 1.440287 1.448227 1.560690 22.345198 22.417717 22.445892 22.459563 31.406659 31.440915 31.447672 31.452570 31.496508 31.517326 31.523960 31.570755 22.042570 22.045151 22.048584 22.045892 22.047445 22.045737 22.047548 22.045609 15.958704 15.958937 15.956972 15.954729 1.804446 1.868917 1.934097 1.917778 2.088301 2.120082 2.102084 2.177926 1.943591 1.846419 1.756064 1.546363 1.666906 1.705150 1.266341 1.549692 1.750704 1.252405 1.746075 1.862147 1.340317 1.356456 1.943096 1.563603 1.834043 1.735799 1.898687 1.764743 1.944475 2.161746 1.773604 1.969331 2.015300 2.109491 1.457803 1.455071 1.524785 2.336543 1.857145 2.461364 1.300282 1.565423 2.102354 2.235789 2.310452 2.221861 1.711359 1.181748 1.535733 1.423553 1.666654 1.602893 2.063492 1.341210 1.854355 2.078139 1.443913 2.451095 1.966369 2.189605 2.460093 1.523506 2.407422 2.543313 2.364182 3.043039 1.952075 2.836785 2.294489 1.978004 3.124685 2.392636 2.040377 3.202160 2.259487 2.034545 2.054273 2.068085 2.095586 2.070551 1.917115 2.207938 2.097297 2.167627 2.481052 2.602668 2.716238 2.581247 2.768964 2.406556 2.632177 3.092244 2.677767 2.906904 2.883136 3.088995 2.817114 2.794063 2.649608 2.581851 3.654808 3.868023 3.690887 3.823094 4.018907 3.869198 3.910633 4.053817 57.397455 57.398002 57.401745 57.398186 80.076623 80.071330 80.072826 80.075402 80.086530 80.072814 80.058730 80.056900 5.908398675374D+02 PT1161.600S 2017-06-13T07:55:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N N C C C C H H H H H H -0.324818 0.031569 -0.092528 -0.054292 -0.076152 -0.625168 -0.646535 -0.591192 -0.013429 0.269001 0.176974 -0.042156 0.318881 0.350958 0.345094 0.306449 0.327813 0.339531 0.00000 -14.01357 -14.00678 -13.99918 -10.05054 -10.02114 -10.00164 -9.99639 -1.00258 -0.93791 -0.90083 -0.85873 -0.84606 -0.81914 -0.81629 -0.72096 -0.64253 -0.61204 -0.58118 -0.55698 -0.52008 -0.49778 -0.49357 -0.49101 -0.45602 -0.44444 -0.44399 -0.43887 -0.37175 -0.35836 -0.28333 -0.27680 -0.26764 -0.26643 -0.25262 -0.23509 -0.22162 -0.20108 -0.19092 -0.06885 -0.04288 -0.00390 0.02913 0.05858 0.06395 0.06973 0.08972 0.10643 0.11385 0.11450 0.13808 0.15303 0.16730 0.17744 0.20282 0.21260 0.22537 0.23278 0.25944 0.27453 0.29816 0.29862 0.30639 0.31610 0.33344 0.33423 0.34760 0.36640 0.38095 0.38116 0.39739 0.42595 0.44677 0.45851 0.46434 0.47618 0.49428 0.49895 0.50493 0.52646 0.53047 0.53454 0.57693 0.59030 0.60097 0.61221 0.61873 0.64022 0.66206 0.66871 0.68299 0.72544 0.74063 0.76858 0.79023 0.82845 0.85225 0.85855 0.89006 0.90573 0.91403 0.91502 0.92165 0.94976 1.00695 1.02125 1.10946 1.15947 1.24434 1.32055 1.33820 1.37158 1.42698 1.44029 1.44823 1.56069 22.34520 22.41772 22.44589 22.45956 31.40666 31.44091 31.44767 31.45257 31.49651 31.51733 31.52396 31.57075 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 -14.08422 -14.04301 -14.03673 -14.02567 -14.02295 -14.01357 -14.00678 -13.99918 -10.05054 -10.02114 -10.00164 -9.99639 -1.00258 -0.93791 -0.90083 -0.85873 -0.84606 -0.81914 -0.81629 -0.72096 -0.64253 -0.61204 -0.58118 -0.55698 -0.52008 -0.49778 -0.49357 -0.49101 -0.45602 -0.44444 -0.44399 -0.43887 -0.37175 -0.35836 -0.28333 -0.27680 -0.26764 -0.26643 -0.25262 -0.23509 -0.22162 -0.20108 -0.19092 -0.06885 -0.04288 -0.00390 0.02913 0.05858 0.06395 0.06973 0.08972 0.10643 0.11385 0.11450 0.13808 0.15303 0.16730 0.17744 0.20282 0.21260 0.22537 0.23278 0.25944 0.27453 0.29816 0.29862 0.30639 0.31610 0.33344 0.33423 0.34760 0.36640 0.38095 0.38116 0.39739 0.42595 0.44677 0.45851 0.46434 0.47618 0.49428 0.49895 0.50493 0.52646 0.53047 0.53454 0.57693 0.59030 0.60097 0.61221 0.61873 0.64022 0.66206 0.66871 0.68299 0.72544 0.74063 0.76858 0.79023 0.82845 0.85225 0.85855 0.89006 0.90573 0.91403 0.91502 0.92165 0.94976 1.00695 1.02125 1.10946 1.15947 1.24434 1.32055 1.33820 1.37158 1.42698 1.44029 1.44823 1.56069 22.34520 22.41772 22.44589 22.45956 31.40666 31.44091 31.44767 31.45257 31.49651 31.51733 31.52396 31.57075 0.59297 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.08329 -0.00038 -0.02877 0.01625 0.06117 0.01881 -0.06219 -0.00007 0.00855 -0.01289 0.01495 0.01223 -0.00599 0.00637 0.00072 0.01694 0.01279 0.00021 -0.00080 -0.00236 -0.00004 -0.00001 0.03050 0.00049 0.00991 0.00152 -0.01314 -0.00002 0.00430 0.00302 0.00005 -0.00009 -0.00001 0.00024 -0.02303 -0.00063 -0.01857 -0.00033 -0.04479 -0.03030 0.00053 -0.03402 0.05536 0.01950 -0.01163 -0.00500 0.01472 -0.00022 -0.00605 -0.01885 -0.02948 -0.01060 0.00410 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0.01640 -0.12246 0.03462 0.00003 -0.00003 -0.04029 -0.00151 0.01961 0.00240 -0.00154 -0.00004 0.00017 -0.03025 0.00036 0.00000 -0.00035 0.00039 -0.09663 0.23362 -0.81019 0.00398 0.98103 -0.37466 0.05357 -1.40624 -0.46080 -0.05096 -0.25160 -0.59900 -0.10006 0.00437 -0.52708 0.78631 0.35947 -0.05865 0.30027 -0.01400 0.11354 0.01669 0.02610 0.20666 0.33175 0.08289 0.06464 -0.01315 0.36456 0.17633 -0.03914 -0.31339 0.00173 -0.19397 -0.03726 0.00138 -0.07869 -0.30411 -0.02377 0.19760 -0.02918 -0.00516 -0.00037 -0.01561 -0.00394 -0.31704 -0.01475 0.68454 0.07233 -0.00149 0.73802 -1.04524 -1.31588 0.69249 0.84195 0.41908 -0.29193 0.82111 0.05315 -0.01257 -1.70635 0.55618 -0.02969 -0.49414 0.25653 0.47263 -0.13761 -0.05871 0.59890 0.16294 0.46961 0.09756 -0.43978 0.16408 -0.01007 -0.00782 -0.00864 -0.05622 -0.01187 0.00203 -0.01327 -0.00469 -0.01480 -0.00655 0.00147 -0.02813 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 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 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 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 1.15917 0.83101 0.83610 0.68386 0.99596 0.99976 1.11812 0.13695 0.14241 0.42755 1.15964 0.83045 0.87964 0.71987 0.92969 1.08426 0.95032 -0.04999 0.19932 0.30770 1.15962 0.83049 0.87566 0.71982 0.98486 1.02706 0.95711 0.06933 0.16697 0.33033 1.16013 0.82988 0.91544 0.83394 0.80343 1.09010 0.91130 -0.02509 0.27268 0.30171 1.16010 0.82994 0.91341 0.80883 1.04248 0.92027 0.84985 0.20407 0.05244 0.28488 1.15906 0.83131 0.82165 0.74530 1.02327 0.95628 1.17839 0.21088 0.18092 0.51374 1.15922 0.83121 0.82694 0.75751 1.03644 1.09896 0.97424 0.32098 0.42200 0.22760 1.15906 0.83136 0.82356 0.72280 0.95371 1.00649 1.19547 0.17878 0.19141 0.52649 1.17442 0.81415 0.79083 0.22640 0.91006 0.78795 0.85223 -0.03214 0.20872 0.21388 1.17440 0.81444 0.78524 0.14960 0.88894 0.84779 0.80375 0.04604 0.04371 0.16253 1.17428 0.81446 0.76984 0.22719 0.78197 0.86977 0.91255 0.09444 0.03189 0.23145 1.17443 0.81439 0.78188 0.23776 0.87002 0.86806 0.79199 0.01523 0.26158 0.19550 0.46364 0.14143 0.48613 0.17406 0.49034 0.18058 0.49041 0.18062 0.48816 0.17690 0.48650 0.17175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N N C C C C H H H H H H -0.330883 -0.010911 -0.121244 -0.093527 -0.066282 -0.620806 -0.655094 -0.589130 0.053504 0.283551 0.092177 -0.010835 0.394930 0.339812 0.329083 0.328967 0.334945 0.341744 0.00000 -3.43835760e-01 2.99999151e+00 -1.64472773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8739 7.6252 -0.4180 7.6865 -49.7679 -73.4673 -69.2643 13.5138 -0.2115 0.7185 14.3986 -9.3008 -5.0978 13.5138 -0.2115 0.7185 -40.2687 48.9713 -2.5676 -6.7552 20.3805 -3.7716 12.4730 -4.7871 -4.8436 2.0823 -1041.4678 -734.4911 -73.6685 127.9540 -14.6893 4.6316 14.9423 -17.4683 19.6773 -381.2615 -261.9247 -153.1012 10.2957 -6.1075 -0.6430 0 -593.2941597 8.19E-9 1.423E-4 10.7049981,-6.9149128,-3.7900853,10.0472105,-0.1572293,0.5341516 C01 [X(C4H6N8)] -0.3438358 2.9999915 -0.1644728 @ 0.000238810 0.000022505 0.000230380 -0.000071724 0.000097543 0.000038518 0.000198481 -0.000208659 0.000000353 -0.000040034 0.000058340 -0.000082276 0.000111540 -0.000191063 0.000109025 0.000078749 -0.000292244 -0.000149413 0.000227109 0.000144431 0.000216666 0.000119139 0.000062583 0.000030187 -0.000033862 -0.000215653 0.000075184 -0.000450659 0.000283308 0.000005766 -0.000130544 0.000005319 -0.000306912 0.000028370 0.000074715 -0.000138210 -0.000133637 0.000142220 -0.000043478 0.000073159 0.000094563 0.000102776 -0.000033367 -0.000004247 -0.000041528 -0.000042974 -0.000050324 -0.000041641 -0.000078104 -0.000041249 -0.000001383 -0.000060451 0.000017913 -0.000004015 160.09639999999996 AuxInfo=1/0/N:12,10,11,9,8,6,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.2,11.2/rA:18NN2N2N2N2NNNC3C3C3C3HHHHHH/rB:;;;s4;;;;s1s2s4;s1s3s6;s1s5s7;s2s3s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000081563 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H6N8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.09639999999996 0 1 AuxInfo=1/0/N:12,10,11,9,8,6,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.2,11.2/rA:18NN2N2N2N2NNNC3C3C3C3HHHHHH/rB:;;;s4;;;;s1s2s4;s1s3s6;s1s5s7;s2s3s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27813.inp" -scrdir="/scratch/" chk=000081563-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 000081563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 14 14 14 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 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| 0.000532 0.000155 0.015049 0.004099 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.369483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.0781135870 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 0 160.09639999999996 AuxInfo=1/0/N:12,10,11,9,8,6,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.2,11.2/rA:18NN2N2N2N2NNNC3C3C3C3HHHHHH/rB:;;;s4;;;;s1s2s4;s1s3s6;s1s5s7;s2s3s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.433190 0.000000 2.370323 2.469240 0.000000 2.279935 2.474676 4.126868 0.000000 2.243812 3.584654 4.556380 1.426302 0.000000 2.350784 4.190018 2.375919 4.625334 4.285661 0.000000 2.474704 4.858774 4.466229 3.658402 2.500482 2.903917 0.000000 4.045950 2.339693 2.337361 4.800395 5.778935 4.712476 6.467308 0.000000 1.433367 1.364493 2.783703 1.365058 2.239767 3.671357 3.632314 3.556418 0.000000 1.399324 2.830322 1.337641 3.592851 3.626963 1.361969 3.144542 3.553434 2.452030 0.000000 1.408015 3.565078 3.742215 2.263313 1.346653 3.002803 1.422951 5.422369 2.265703 2.587386 0.000000 2.675506 1.356359 1.402043 3.621533 4.467761 3.621427 5.111363 1.371699 2.296790 2.337194 4.051418 0.000000 2.486536 4.713845 3.278562 4.604628 3.953153 1.032821 2.076986 5.583818 3.917122 2.052104 2.606866 4.388519 0.000000 3.276149 4.798648 2.593909 5.554000 5.293377 1.016986 3.845336 4.849195 4.497117 2.053638 4.019289 3.978537 1.810448 0.000000 3.156331 5.462244 5.123152 4.111904 2.876634 3.511857 1.027022 7.101498 4.220957 3.822490 2.060441 5.754515 2.644487 4.391500 0.000000 3.151932 5.459639 5.111409 4.118205 2.886064 3.495588 1.027196 7.092902 4.221079 3.810922 2.061130 5.746740 2.630254 4.375839 1.690611 0.000000 4.602916 3.260334 2.489894 5.668366 6.529796 4.777170 6.907558 1.015880 4.363396 3.821564 6.009631 2.069322 5.739506 4.697087 7.544031 7.532934 0.000000 4.649167 2.518988 3.268747 4.950638 6.102508 5.621245 7.119349 1.016712 3.870256 4.387548 5.955586 2.063696 6.438772 5.828238 7.737179 7.730551 1.775973 0.000000 C4H6N8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09639999999996 AuxInfo=1/0/N:12,10,11,9,8,6,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.2,11.2/rA:18NN2N2N2N2NNNC3C3C3C3HHHHHH/rB:;;;s4;;;;s1s2s4;s1s3s6;s1s5s7;s2s3s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 1.7276361 0.8537477 0.5732525 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= 3385 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.08D-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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -593.062364334204 -593.130604443081 -0.068240108877 -593.221255169271 -0.090650726190 -592.690328267463 0.530926901808 -593.235500245315 -0.545171977852 -593.291558347409 -0.056058102094 -593.294035345337 -0.002476997929 -593.294158918697 -0.000123573360 -593.294163901944 -0.000004983247 -593.294164903141 -0.000001001197 -593.294165013757 -0.000000110615 -593.294165012311 0.000000001446 -593.294165097398 -0.000000085087 -593.294165136756 -0.000000039358 -593.294165145409 -0.000000008652 -593.294165145646 -0.000000000237 -593.294165145674 -0.000000000028 -593.294165145672 0.000000000002 -593.294165146 18 5.908398384596e+02 -2.774884142644e+03 8.956720254517e+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= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 3.65D+02 1.34D+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= 1.37D+02 2.12D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 6.67D-01 9.67D-02. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 1.10D-03 4.20D-03. 44 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 3.73D-07 8.72D-05. 10 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 2.79D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 3.22D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.475 0.047 109.102 0.017 0.036 45.242 308.712 -7.980 250.281 0.078 0.165 69.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.200S 2017-06-13T07:57:35.000+02:00 -14.08422 -14.04301 -14.03673 -14.02566 -14.02296 -14.01357 -14.00679 -13.99918 -10.05054 -10.02115 -10.00164 -9.99639 -1.00258 -0.93791 -0.90083 -0.85873 -0.84606 -0.81914 -0.81629 -0.72096 -0.64253 -0.61204 -0.58118 -0.55698 -0.52009 -0.49778 -0.49357 -0.49101 -0.45602 -0.44444 -0.44399 -0.43888 -0.37175 -0.35836 -0.28333 -0.27680 -0.26764 -0.26643 -0.25263 -0.23509 -0.22163 -0.20108 -0.19092 -0.06885 -0.04288 -0.00391 0.02913 0.05859 0.06395 0.06974 0.08972 0.10642 0.11385 0.11450 0.13807 0.15301 0.16729 0.17744 0.20280 0.21263 0.22536 0.23274 0.25941 0.27450 0.29812 0.29859 0.30642 0.31608 0.33340 0.33420 0.34758 0.36638 0.38095 0.38118 0.39737 0.42594 0.44678 0.45851 0.46435 0.47617 0.49426 0.49895 0.50496 0.52646 0.53045 0.53453 0.57694 0.59031 0.60097 0.61219 0.61875 0.64028 0.66204 0.66873 0.68301 0.72551 0.74062 0.76859 0.79021 0.82845 0.85221 0.85857 0.89006 0.90572 0.91403 0.91501 0.92166 0.94978 1.00699 1.02128 1.10946 1.15947 1.24432 1.32053 1.33819 1.37162 1.42693 1.44033 1.44820 1.56070 22.34520 22.41772 22.44589 22.45956 31.40666 31.44091 31.44768 31.45257 31.49651 31.51732 31.52396 31.57075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N N C C C C H H H H H H -0.330748 -0.010854 -0.121245 -0.093492 -0.066266 -0.620754 -0.655015 -0.589168 0.053363 0.283576 0.092007 -0.010873 0.394910 0.339804 0.329073 0.328976 0.334954 0.341752 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N N N C C C C -0.330748 -0.010854 -0.121245 -0.093492 -0.066266 0.113960 0.003034 0.087538 0.053363 0.283576 0.092007 -0.010873 0.00000 -5.47870273e-02 3.02362170e+00 -6.91809507e-04 1.49475291e+02 4.69204682e-02 1.09101523e+02 1.66886986e-02 3.63998648e-02 4.52420469e+01 -7.5779 -3.4499 -0.0006 -0.0003 0.0006 1.7075 68.6955 152.9184 198.5315 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 68.6832 152.9158 198.5315 231.0374 238.4640 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