Gaussian 09 GINC-KIMIK2063 CBGUSER 000146002 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.051 0 1 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15120.inp" -scrdir="/scratch/" chk=000146002.chk nprocshared=4 mem=3GB #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 000146002 1 2 3 4 5 6 7 8 9 10 11 16 16 14 14 14 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 6 6 7 7 8 5 5 4 5 6 8 7 9 8 10 11 1.26 1.2599 1.3439 1.3907 1.3641 1.3358 1.3735 1.0815 1.4078 1.0799 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 1 1 2 3 3 7 6 6 8 4 4 7 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 5 6 6 8 2 3 3 7 9 9 8 10 10 7 11 11 117.4246 113.832 128.7434 103.121 125.5964 117.1984 117.2052 105.8599 122.7105 131.4297 104.4804 127.045 128.4746 112.7068 118.8696 128.4236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 6 6 4 4 5 5 3 3 3 3 9 9 6 6 10 10 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 4 4 5 5 5 5 6 6 6 6 8 8 7 7 7 7 8 8 8 8 8 8 1 2 1 2 7 9 7 9 7 11 8 10 8 10 4 11 4 11 179.9257 0.0088 -179.9004 0.0679 0.0021 179.9704 -0.0207 179.9795 -179.9261 0.0741 0.0066 179.9995 0.0225 -179.9931 -179.9777 0.0067 -0.0189 179.9891 179.997 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1444 LenP2D= 5658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.60D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01418 0.01862 0.02104 0.02149 0.02225 0.02281 0.02339 0.11141 0.13357 0.15989 0.16046 0.19846 0.22440 0.24580 0.26962 0.30284 0.35203 0.35915 0.36057 0.36989 0.40205 0.45220 0.48368 0.55872 0.59106 0.73029 0.79288 RFO step: Lambda=-3.27375709D-06. 1 2 0.00067591 0.00000043 0.00000051 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.42183 2.39102 2.62886 2.77534 2.63918 2.57184 2.63412 2.05192 2.72669 2.05483 2.05750 2.09823 1.99967 2.18529 1.78529 2.24675 1.98951 2.04692 1.82912 2.12797 2.32609 1.84607 2.21218 2.22494 1.96463 2.07346 2.24509 3.14155 -0.00006 -3.14105 -0.00053 0.00055 3.14107 -0.00015 -3.14158 3.14143 0.00000 0.00024 -3.14158 0.00028 -3.14148 -3.14150 -0.00008 -0.00034 3.14151 3.14142 0.00008 -0.00063 -0.00006 -0.00089 0.00033 -0.00039 0.00002 0.00048 -0.00002 0.00004 0.00003 -0.00002 -0.00010 0.00014 -0.00005 0.00031 -0.00002 0.00014 -0.00012 -0.00002 0.00022 -0.00019 -0.00019 0.00002 0.00017 -0.00024 0.00013 0.00011 0.00000 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00013 -0.00014 -0.00027 -0.00002 -0.00008 0.00004 0.00005 0.00016 0.00002 -0.00001 -0.00009 0.00026 -0.00017 -0.00013 0.00005 -0.00022 0.00017 -0.00017 0.00029 -0.00012 -0.00002 -0.00010 0.00012 0.00005 -0.00007 0.00002 -0.00002 -0.00002 -0.00022 0.00022 -0.00022 0.00022 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00101 -0.00036 -0.00186 0.00128 -0.00105 0.00005 0.00102 -0.00007 0.00007 0.00005 -0.00007 -0.00039 0.00027 0.00012 0.00080 0.00008 0.00052 -0.00059 -0.00006 0.00122 -0.00116 -0.00029 -0.00025 0.00054 -0.00072 0.00043 0.00029 0.00022 0.00019 -0.00041 0.00041 -0.00038 0.00044 0.00036 -0.00002 0.00033 -0.00004 -0.00067 -0.00006 -0.00072 -0.00027 -0.00028 0.00017 0.00091 0.00023 0.00046 -0.00022 -0.00105 -0.00023 -0.00200 0.00100 -0.00107 -0.00003 0.00106 -0.00002 0.00023 0.00007 -0.00009 -0.00048 0.00053 -0.00005 0.00067 0.00013 0.00030 -0.00043 -0.00022 0.00151 -0.00128 -0.00031 -0.00035 0.00066 -0.00067 0.00036 0.00031 0.00020 0.00017 -0.00063 0.00062 -0.00060 0.00065 0.00035 -0.00001 0.00032 -0.00004 -0.00064 -0.00006 -0.00070 -0.00026 -0.00027 0.00016 0.00088 0.00023 0.00044 -0.00021 2.42078 2.39079 2.62686 2.77634 2.63811 2.57181 2.63518 2.05191 2.72692 2.05490 2.05742 2.09775 2.00020 2.18523 1.78596 2.24688 1.98980 2.04650 1.82890 2.12948 2.32481 1.84576 2.21182 2.22560 1.96396 2.07382 2.24541 -3.14144 0.00012 3.14151 0.00009 -0.00005 -3.14146 0.00020 3.14159 -3.14143 -0.00004 -0.00040 3.14155 -0.00042 3.14144 3.14142 0.00009 0.00054 -3.14145 -3.14132 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000890 0.000212 0.001908 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.669665e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 6 6 7 7 8 5 5 4 5 6 8 7 9 8 10 11 1.2816 1.2653 1.3911 1.4686 1.3966 1.361 1.3939 1.0858 1.4429 1.0874 1.0888 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 4 5 3 1 1 2 3 3 7 6 6 8 4 4 7 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 5 6 6 8 2 3 3 7 9 9 8 10 10 7 11 11 120.2197 114.5727 125.2076 102.2895 128.7295 113.9904 117.2801 104.8011 121.9237 133.2752 105.7718 126.7484 127.4798 112.5649 118.8007 128.6343 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 6 4 4 6 6 4 4 5 5 3 3 3 3 9 9 6 6 10 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 7 7 7 4 4 5 5 5 5 6 6 6 6 8 8 7 7 7 7 8 8 8 8 8 1 2 1 2 7 9 7 9 7 11 8 10 8 10 4 11 4 -180.0026 -0.0032 180.0309 -0.0306 0.0315 -180.03 -0.0086 180.0005 -180.0092 -0.0001 0.0138 180.0008 0.016 180.0063 180.0053 -0.0044 -0.0197 -180.005 -180.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 2.241217 0.000000 2.263519 2.263530 0.000000 3.469556 2.586701 1.343902 0.000000 1.260000 1.259915 1.390709 2.337043 0.000000 2.820868 3.567409 1.364062 2.268951 2.483780 0.000000 4.128224 4.406527 2.184323 2.284287 3.549568 1.373523 0.000000 4.357603 3.888633 2.098927 1.335806 3.414886 2.198940 1.407761 0.000000 2.658989 4.054065 2.150552 3.283975 2.824280 1.081542 2.241035 3.268860 0.000000 5.020537 5.477846 3.236016 3.324536 4.571586 2.200006 1.079929 2.244945 2.740249 0.000000 5.386906 4.649690 3.124372 2.084587 4.367363 3.256689 2.244945 1.080472 4.310532 2.751139 0.000000 5.3933421 1.8112615 1.3559046 -9.97989 -9.95907 -9.94170 -1.18643 -1.04277 -1.00929 -0.85152 -0.78054 -0.68235 -0.60045 -0.54039 -0.53751 -0.53110 -0.47266 -0.46685 -0.42961 -0.42518 -0.39867 -0.30229 -0.29588 -0.28449 -0.28346 -0.26704 -0.25841 -0.14779 -0.04673 -0.00976 0.02313 0.08825 0.10527 0.11192 0.11575 0.13168 0.16792 0.18325 0.21808 0.24356 0.26240 0.29316 0.30701 0.33701 0.34816 0.35531 0.37972 0.39110 0.40502 0.42589 0.44249 0.48678 0.50491 0.52051 0.54366 0.57186 0.57195 0.59224 0.63391 0.66779 0.69864 0.72638 0.72780 0.79422 0.85465 0.88071 0.90818 0.96589 1.06228 1.07451 1.16441 1.21938 1.35618 1.41174 1.60835 1.77908 22.29606 22.48089 22.64984 31.16008 31.36790 31.46726 41.44312 41.55686 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 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 -18.82884 -18.82676 -14.27032 -14.15097 -14.05997 -9.97989 -9.95907 -9.94170 -1.18643 -1.04277 -1.00929 -0.85152 -0.78054 -0.68235 -0.60045 -0.54039 -0.53751 -0.53110 -0.47266 -0.46685 -0.42961 -0.42518 -0.39867 -0.30229 -0.29588 -0.28449 -0.28346 -0.26704 -0.25841 -0.14779 -0.04673 -0.00976 0.02313 0.08825 0.10527 0.11192 0.11575 0.13168 0.16792 0.18325 0.21808 0.24356 0.26240 0.29316 0.30701 0.33701 0.34816 0.35531 0.37972 0.39110 0.40502 0.42589 0.44249 0.48678 0.50491 0.52051 0.54366 0.57186 0.57195 0.59224 0.63391 0.66779 0.69864 0.72638 0.72780 0.79422 0.85465 0.88071 0.90818 0.96589 1.06228 1.07451 1.16441 1.21938 1.35618 1.41174 1.60835 1.77908 22.29606 22.48089 22.64984 31.16008 31.36790 31.46726 41.44312 41.55686 0.58052 0.00128 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05991 0.03780 0.08225 0.03881 0.00105 -0.02976 -0.01777 -0.01669 -0.00004 -0.06509 -0.03063 0.04130 0.00001 -0.01299 -0.00172 0.00199 0.00000 0.00002 -0.00096 0.00001 -0.00462 -0.00001 0.00003 0.00000 0.02149 -0.00161 0.01140 -0.03686 0.01471 0.00699 -0.03338 -0.00550 0.02992 -0.00001 -0.02174 -0.00002 0.00192 -0.00001 0.00644 0.00409 0.00189 -0.01099 -0.01913 -0.00005 -0.01383 -0.00503 -0.01486 -0.00003 0.00776 -0.00037 -0.00016 0.00416 0.00657 -0.00005 -0.01348 0.00007 0.00334 -0.00305 -0.00857 -0.00717 0.00105 0.01557 -0.00220 -0.00063 0.00258 -0.01397 0.01310 0.01860 0.11017 0.10220 0.00052 -0.00021 -0.00061 -0.00870 -0.00263 -0.00004 -1.25021 1.19679 0.45931 0.00105 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.07948 0.05023 0.10934 0.05186 0.00141 -0.03988 -0.02371 -0.02242 -0.00006 -0.08696 -0.04108 0.05527 0.00001 -0.01754 -0.00235 0.00293 0.00000 0.00003 -0.00127 0.00001 -0.00611 -0.00001 0.00004 0.00000 0.02939 -0.00247 0.01533 -0.04985 0.01967 0.00955 -0.04481 -0.00735 0.03967 -0.00001 -0.02862 -0.00003 0.00250 -0.00002 0.00941 0.00551 0.00269 -0.01477 -0.02716 -0.00007 -0.01819 -0.00677 -0.01683 -0.00004 0.00958 -0.00252 -0.00094 0.00416 0.00877 -0.00007 -0.02007 0.00010 0.00489 -0.00410 -0.01450 -0.01007 0.00183 0.02287 -0.00410 0.00013 0.00487 -0.02251 0.02174 0.03144 0.18496 0.17222 -0.00007 0.00004 0.00013 0.00606 0.00175 0.00003 1.36215 -1.30861 0.00891 -0.00026 -0.00002 -0.00024 -0.00012 0.00022 0.00011 0.00003 0.22972 -0.14584 -0.31886 -0.15476 -0.00386 0.12049 0.06797 0.06854 0.00016 0.25380 0.12328 -0.16290 -0.00005 0.05568 0.00742 -0.01665 0.00002 -0.00004 0.00210 -0.00003 0.01412 0.00004 -0.00012 0.00000 -0.09179 0.01332 -0.04478 0.14664 -0.05423 -0.03054 0.12155 0.02003 -0.09530 0.00002 0.06367 0.00005 -0.00397 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0.09453 -0.00002 0.12884 -0.02635 -0.00390 -0.00011 0.00189 -0.08052 -0.00009 0.06175 -0.00007 0.00022 0.00006 0.22229 -0.25521 -0.13532 0.31681 -0.25202 0.95451 0.12191 0.14826 0.25079 0.00075 -0.07899 0.00245 -1.97859 -0.00132 -1.43497 -2.71717 -0.33025 -0.72255 -0.30159 -0.00001 -1.00105 0.13639 0.12715 0.00085 -1.15586 0.93318 0.33786 -1.57304 2.11887 0.00062 0.22377 -0.00311 -0.20174 -0.26971 -0.51789 -1.35955 -0.50865 -0.32123 -1.18992 -2.28236 -1.78559 1.94763 1.82682 2.69467 -0.58841 0.14285 -0.06559 0.00061 0.01934 0.02202 0.12596 0.05607 -0.00222 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 -0.00041 -0.00022 -0.00046 -0.00047 0.00234 0.01497 -0.00184 -0.03514 -0.00279 -0.08388 -0.08901 0.05007 0.00009 0.05283 0.13205 0.10234 0.00015 -0.08260 0.20342 0.02133 -0.00009 0.00168 -0.06925 -0.00004 0.01972 -0.00004 0.00008 0.00002 0.04649 0.01325 0.04989 -0.06197 -0.08458 0.09889 0.02692 0.02387 -0.08044 0.00000 -0.03374 -0.00016 0.07940 0.00001 0.04701 -0.12853 -0.12114 0.18103 0.01016 0.00021 0.08591 -0.03803 -0.14249 0.00015 -0.03817 -0.03497 -0.01274 -0.01184 -0.02190 -0.00002 -0.05066 0.00017 0.01092 0.08806 -0.01310 -0.11702 0.10727 -0.09154 0.71097 0.56422 -0.97496 -0.23845 -0.10142 0.72404 -0.09496 0.01854 0.03550 0.01942 0.00098 0.00606 0.01111 0.02065 0.00162 0.00006 0.00013 0.00012 0.00068 -0.00010 0.00197 0.00198 0.00157 0.00137 -0.00612 -0.00993 -0.00210 0.01026 0.01395 0.01792 0.00883 0.02352 0.00003 0.02218 0.06623 0.07057 0.00015 -0.04575 0.14783 0.00647 -0.00008 0.00138 -0.05820 -0.00004 0.01836 -0.00013 0.00016 0.00006 0.19712 -0.02594 0.03062 -0.15666 -0.46828 0.77238 -0.17713 -0.06974 -1.00652 -0.00071 -0.86628 -0.00345 2.18163 -0.00001 0.89562 -0.74169 -2.33620 0.25394 0.40491 0.00184 0.45255 -0.32230 -1.24629 0.00428 -1.19134 -2.16558 -0.78724 0.69874 -0.53120 0.00038 -0.30014 -0.00455 -0.35871 -1.04047 -0.12745 -0.08101 -1.69712 -0.36142 -1.57280 -2.09586 3.01382 0.38962 0.76721 -2.13276 0.22940 -0.05084 -0.12632 -0.02170 0.02160 -0.04973 -0.01810 -0.10188 -0.00628 -0.00287 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13272 0.85881 0.99296 0.90822 1.24586 0.99126 1.07041 0.36408 0.23411 0.36766 1.13277 0.85873 1.00000 0.90593 1.26841 0.97493 1.04882 0.36263 0.21708 0.35093 1.15923 0.83089 0.85425 0.64237 0.91098 0.99994 1.16963 0.01253 0.06642 0.39158 1.15997 0.83006 0.91090 0.80940 0.94987 0.99590 0.91637 0.00082 0.12817 0.27724 1.15959 0.83067 0.91030 0.50087 0.94649 0.98087 1.01713 0.18226 0.06316 0.28424 1.17430 0.81433 0.77002 0.40295 0.88641 0.91099 0.83200 0.02542 0.09949 0.21045 1.17432 0.81424 0.75892 0.49936 0.94160 0.91153 0.80311 0.11274 0.02308 0.24719 1.17437 0.81427 0.78045 0.45363 0.88491 0.94350 0.79265 0.08543 0.11745 0.22058 0.50561 0.18811 0.51034 0.21622 0.51399 0.20762 4.2154 -2.1328 -0.0008 4.7243 -44.7345 -46.5948 -45.2791 -0.1960 0.0072 0.0050 0.8016 -1.0587 0.2571 -0.1960 0.0072 0.0050 29.9228 -7.9351 -0.0006 9.8245 4.2621 0.0042 -8.2029 1.7930 -0.0015 0.0005 -676.4110 -257.0217 -42.0505 -2.1720 0.0514 0.2661 0.0095 -0.0059 -0.0103 -155.5905 -128.8637 -54.1933 0.0153 0.0106 1.0117 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 2.296163 0.000000 2.308652 2.336930 0.000000 3.586976 2.749846 1.391134 0.000000 1.281575 1.265272 1.468644 2.479679 0.000000 2.795063 3.643785 1.396594 2.345545 2.544106 0.000000 4.133648 4.524859 2.210910 2.332648 3.639713 1.393917 0.000000 4.438043 4.058002 2.143230 1.360958 3.551107 2.262372 1.442900 0.000000 2.563808 4.072010 2.175612 3.358666 2.831224 1.085832 2.279722 3.339433 0.000000 5.015433 5.599721 3.271286 3.375355 4.663051 2.222404 1.087372 2.274580 2.790001 0.000000 5.487826 4.853317 3.179781 2.113151 4.522897 3.326015 2.286727 1.088784 4.388419 2.784354 0.000000 5.1061280 1.7253802 1.2896145 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1438 LenP2D= 5602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.89D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -429.782769449289 -429.844098245836 -0.061328796546 -429.919944673684 -0.075846427849 -428.380284767446 1.539659906238 -429.956863991391 -1.576579223945 -430.111069790357 -0.154205798966 -430.102334345459 0.008735444898 -430.118965537996 -0.016631192537 -430.138962987569 -0.019997449573 -430.147684204362 -0.008721216793 -430.147952859184 -0.000268654822 -430.147955214833 -0.000002355650 -430.147956047806 -0.000000832973 -430.147964063973 -0.000008016167 -430.147963865112 0.000000198861 -430.147964077849 -0.000000212737 -430.147964093314 -0.000000015464 -430.147964108404 -0.000000015091 -430.147964108634 -0.000000000230 -430.147964108643 -0.000000000009 -430.147964108648 -0.000000000005 -430.147964109 21 4.290876978120e+02 -1.732386867819e+03 5.104294050741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65848328e+00 -8.39092356e-01 -3.31721316e-04 1 2 3 4 5 6 7 8 9 10 11 8 8 7 7 7 6 6 6 1 1 1 -0.006253077 -0.032689342 -0.000015873 -0.007264955 0.019161992 -0.000034828 0.006963768 -0.003452005 0.000006523 0.003369953 0.037238792 0.000013716 -0.032637356 0.010453516 0.000060717 -0.006167945 -0.039588743 -0.000036193 0.014296234 -0.015133995 0.000028494 0.022142301 0.024984911 -0.000020011 -0.002312584 -0.002531348 -0.000007133 0.003822112 -0.002420595 0.000002337 0.004041549 0.003976817 0.000002252 0.039588743 0.014952717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -430.158027366749 -430.158086908167 -0.000059541418 -430.158056169062 0.000030739106 -430.158094092180 -0.000037923118 -430.158096586130 -0.000002493949 -430.158133339228 -0.000036753099 -430.158132858891 0.000000480337 -430.158133403202 -0.000000544311 -430.158133428715 -0.000000025514 -430.158133441989 -0.000000013274 -430.158133445433 -0.000000003444 -430.158133445704 -0.000000000271 -430.158133445713 -0.000000000009 -430.158133445715 -0.000000000003 -430.158133446 14 4.284680204360e+02 -1.714810832071e+03 5.021414169947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 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 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 -18.840893 -18.837032 -14.270859 -14.142288 -14.065183 -9.981445 -9.963978 -9.944877 -1.166751 -1.008671 -1.007265 -0.821783 -0.762195 -0.665079 -0.585286 -0.540914 -0.531344 -0.519124 -0.476368 -0.461666 -0.420310 -0.415974 -0.398590 -0.304040 -0.302395 -0.283777 -0.275819 -0.271381 -0.262425 -0.153589 -0.057222 -0.024365 -0.015593 0.076400 0.098831 0.099172 0.107356 0.125116 0.138145 0.183015 0.212853 0.248674 0.250570 0.296896 0.303655 0.328146 0.339459 0.356267 0.365988 0.379565 0.404831 0.423490 0.433949 0.457732 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5.354457 57.407942 57.400701 57.388622 80.088892 80.077884 80.057276 105.849576 105.836678 4.284680204360D+02 PT236.500S 2017-07-21T08:20:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C H H H -0.166087 -0.120243 -0.037828 0.021302 0.124410 -0.126376 -0.286071 -0.267231 0.306287 0.273444 0.278392 0.00000 -9.98144 -9.96398 -9.94488 -1.16675 -1.00867 -1.00727 -0.82178 -0.76219 -0.66508 -0.58529 -0.54091 -0.53134 -0.51912 -0.47637 -0.46167 -0.42031 -0.41597 -0.39859 -0.30404 -0.30240 -0.28378 -0.27582 -0.27138 -0.26242 -0.15359 -0.05722 -0.02436 -0.01559 0.07640 0.09883 0.09917 0.10736 0.12512 0.13815 0.18302 0.21285 0.24867 0.25057 0.29690 0.30366 0.32815 0.33946 0.35627 0.36599 0.37957 0.40483 0.42349 0.43395 0.45773 0.50392 0.51808 0.53532 0.56147 0.57418 0.58232 0.60800 0.65569 0.69361 0.72105 0.73355 0.79250 0.84352 0.89077 0.91189 0.96956 1.05679 1.06698 1.15553 1.19142 1.34463 1.40895 1.57393 1.75661 22.29561 22.47337 22.62684 31.15317 31.35443 31.44805 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-0.01217 0.09135 0.13700 0.00008 -0.02907 0.00724 0.00000 -0.07794 0.00000 0.07319 0.00010 0.00002 0.00011 0.15233 -0.00001 -0.18612 -0.20790 -0.24251 -0.09093 1.03386 -0.20029 0.14107 0.26980 -0.13349 0.00136 0.00183 -2.06680 0.94404 0.00141 -2.58153 -0.87211 -0.14355 -0.07380 0.00132 -0.98069 0.02208 0.27641 -0.00056 -0.88266 1.17629 0.00563 -2.22271 1.39236 0.00036 0.06366 -0.00021 -0.25950 -0.16358 -0.51119 -1.24312 -0.85450 -0.25430 1.74523 -1.65942 -1.27565 2.52342 1.62618 2.70516 -0.51259 -0.16168 -0.06355 0.00048 0.02666 0.00110 0.11114 0.07395 0.00003 -0.00030 -0.00001 -0.00002 -0.00004 -0.00008 -0.00040 -0.00021 -0.00046 -0.00047 0.00172 -0.00707 0.01494 -0.03995 0.00300 -0.08505 -0.09482 0.07470 0.00483 -0.00006 0.06883 0.15430 -0.07476 -0.00007 0.19889 0.03487 -0.00002 -0.05942 0.00003 0.02039 0.00003 -0.00003 0.00004 0.05020 0.00002 0.03335 0.00266 0.05767 -0.10820 0.09122 -0.00613 0.02369 -0.07455 -0.06024 0.00020 -0.00010 0.08565 -0.04422 0.00003 -0.05604 -0.18265 -0.12832 -0.01041 -0.00014 0.11222 -0.05397 -0.15171 -0.00027 -0.04913 -0.04841 -0.00003 0.01317 -0.02184 -0.00003 -0.05082 -0.00006 -0.00912 0.09095 0.01728 -0.11380 0.02894 -0.16031 -0.87489 0.20455 -1.01639 -0.05008 -0.13476 0.68312 -0.08861 -0.01075 0.03454 0.01838 0.00243 0.00518 0.01010 0.02138 0.00169 0.00025 0.00019 0.00014 0.00076 0.00006 0.00202 0.00187 0.00146 0.00153 -0.00595 0.00204 -0.01103 0.01462 0.01377 0.01165 0.00002 0.03193 0.00517 -0.00004 0.03190 0.09749 -0.04061 -0.00002 0.15113 0.01873 -0.00001 -0.05246 0.00002 0.02386 0.00004 -0.00008 0.00009 0.15502 0.00005 0.08135 -0.04186 0.09132 -0.48173 0.73448 -0.42322 0.07557 -0.92876 -1.03789 0.00320 -0.00204 1.99435 -0.62377 0.00000 0.00516 -2.15939 0.53098 0.43073 -0.00063 0.37575 -0.06567 -1.41531 -0.00197 -1.38481 -2.20350 -0.00445 0.97315 -0.12414 -0.00006 -0.05733 0.00022 -0.40096 -0.97989 0.09587 0.20359 -1.50528 -0.03445 2.26025 -1.35441 3.04791 -0.22499 0.78304 -2.07372 0.17497 -0.00387 -0.12518 -0.02053 0.00872 -0.05472 -0.02295 -0.10487 -0.01112 -0.00497 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13278 0.85877 0.99691 0.91707 1.27487 0.93731 1.07299 0.38722 0.21637 0.37462 1.13280 0.85870 1.00353 0.90828 1.24563 0.98106 1.05197 0.35272 0.22488 0.35208 1.15942 0.83082 0.85476 0.69776 0.87826 0.97048 1.15323 0.06015 0.08795 0.40418 1.16013 0.82995 0.91894 0.83283 0.92210 0.97296 0.91034 0.01911 0.14616 0.28713 1.15973 0.83063 0.91521 0.52251 0.92980 0.96402 0.99842 0.18672 0.04711 0.28655 1.17439 0.81435 0.77270 0.42307 0.87960 0.89399 0.81900 0.01712 0.08463 0.21913 1.17438 0.81427 0.75840 0.51811 0.93056 0.89626 0.79842 0.11159 0.02980 0.25626 1.17444 0.81430 0.78099 0.47143 0.87334 0.92572 0.78446 0.06969 0.11520 0.23123 0.50256 0.19336 0.50775 0.22502 0.50934 0.21725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C H H H -0.168909 -0.111648 -0.097008 0.000352 0.159313 -0.097980 -0.288053 -0.240802 0.304089 0.267232 0.273414 0.00000 1.51886352e+00 -7.92742877e-01 -1.91191968e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8606 -2.0150 -0.0005 4.3548 -43.8298 -46.6319 -45.8059 -0.1817 0.0020 0.0007 1.5928 -1.2094 -0.3834 -0.1817 0.0020 0.0007 29.8427 -8.5707 -0.0070 9.8084 4.8566 0.0040 -8.4994 1.6988 -0.0023 0.0054 -702.4290 -270.3896 -43.0652 -2.9035 -0.0281 -3.7500 -0.0204 -0.0451 -0.0281 -161.8436 -135.1427 -56.5934 -0.0009 -0.0122 -0.3026 0 -430.1581334 6.92E-9 4.185E-4 1.1841768,-0.8991478,-0.285029,-0.1350838,0.0014809,0.0005005 C01 [X(C3H3N3O2)] 1.5188635 -0.7927429 -0.0001912 @ 0.000191544 0.000596228 -0.000055323 0.000060869 -0.000045296 -0.000055577 0.001109460 0.000642909 -0.000022326 -0.000527671 -0.001035757 0.000011739 -0.000583494 -0.000650785 0.000151928 -0.001048317 0.000242526 -0.000033515 0.000518626 0.000075880 0.000033739 0.000100857 0.000313782 -0.000036446 0.000200384 -0.000055169 -0.000000820 -0.000013539 -0.000069729 0.000005644 -0.000008720 -0.000014589 0.000000957 110.051 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146002 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H3N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.051 0 1 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23692.inp" -scrdir="/scratch/" chk=000146002-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 000146002 1 2 3 4 5 6 7 8 9 10 11 16 16 14 14 14 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 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 (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| 0.001120 0.000420 0.003768 0.001396 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.382139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.0432596122 86 204 86 29 29 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 2.296163 0.000000 2.308652 2.336929 0.000000 3.586976 2.749845 1.391135 0.000000 1.281575 1.265272 1.468644 2.479679 0.000000 2.795064 3.643785 1.396594 2.345546 2.544107 0.000000 4.133648 4.524859 2.210910 2.332649 3.639713 1.393916 0.000000 4.438043 4.058002 2.143231 1.360959 3.551108 2.262372 1.442900 0.000000 2.563808 4.072010 2.175612 3.358667 2.831224 1.085832 2.279722 3.339433 0.000000 5.015432 5.599721 3.271286 3.375355 4.663051 2.222403 1.087371 2.274580 2.790001 0.000000 5.487826 4.853316 3.179782 2.113152 4.522897 3.326015 2.286728 1.088784 4.388420 2.784354 0.000000 C3H3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,8,6,4,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NN2NC3C3C3HHH/rB:;;s3;s1s2s3;s3;s6;s4s7;s6;s7;s8;/rC:;;;;;;;;;;; 5.1061279 1.7253802 1.2896146 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= 1485 NPrTT= 7927 LenC2= 1438 LenP2D= 5602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.89D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -429.788718733728 -429.849493473808 -0.060774740080 -429.975497745520 -0.126004271712 -429.113502529118 0.861995216402 -430.075867785882 -0.962365256763 -429.940280696523 0.135587089359 -430.109312740380 -0.169032043858 -430.097769560318 0.011543180063 -430.153452003219 -0.055682442902 -430.157175383272 -0.003723380053 -430.158070210191 -0.000894826919 -430.158101762094 -0.000031551903 -430.158103506403 -0.000001744310 -430.158128494200 -0.000024987796 -430.158128079840 0.000000414360 -430.158128564476 -0.000000484637 -430.158128558669 0.000000005808 -430.158128569123 -0.000000010455 -430.158128572527 -0.000000003404 -430.158128572682 -0.000000000155 -430.158128572698 -0.000000000016 -430.158128572699 -0.000000000001 -430.158128573 22 4.284680300352e+02 -1.714810836117e+03 5.021414178968e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 939524096 MDV= 932482754 LenX= 932482754 LenY= 932474917 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7923354. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.59D-15 2.78D-09 XBig12= 2.68D+02 1.34D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.59D-15 2.78D-09 XBig12= 3.82D+02 6.44D+00. 33 vectors produced by pass 2 Test12= 4.59D-15 2.78D-09 XBig12= 1.03D+00 1.44D-01. 33 vectors produced by pass 3 Test12= 4.59D-15 2.78D-09 XBig12= 1.11D-03 5.23D-03. 31 vectors produced by pass 4 Test12= 4.59D-15 2.78D-09 XBig12= 5.87D-07 1.30D-04. 8 vectors produced by pass 5 Test12= 4.59D-15 2.78D-09 XBig12= 2.76D-11 8.55D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 2.78D-09 XBig12= 3.33D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 173 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.331 0.860 67.734 0.001 -0.001 23.444 198.057 0.966 194.585 0.005 0.004 33.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164.900S 2017-07-21T08:22:29.000+02:00 -18.84089 -18.83703 -14.27086 -14.14229 -14.06518 -9.98144 -9.96398 -9.94488 -1.16675 -1.00867 -1.00726 -0.82178 -0.76219 -0.66508 -0.58529 -0.54091 -0.53134 -0.51912 -0.47637 -0.46167 -0.42031 -0.41597 -0.39859 -0.30404 -0.30240 -0.28378 -0.27582 -0.27138 -0.26243 -0.15359 -0.05722 -0.02436 -0.01559 0.07640 0.09883 0.09917 0.10736 0.12512 0.13815 0.18302 0.21285 0.24868 0.25057 0.29690 0.30366 0.32815 0.33946 0.35627 0.36599 0.37957 0.40483 0.42349 0.43395 0.45773 0.50392 0.51808 0.53532 0.56147 0.57418 0.58232 0.60800 0.65569 0.69361 0.72105 0.73354 0.79251 0.84353 0.89076 0.91189 0.96956 1.05679 1.06699 1.15552 1.19142 1.34463 1.40895 1.57393 1.75660 22.29561 22.47337 22.62684 31.15317 31.35443 31.44805 41.41825 41.53601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C H H H -0.168904 -0.111653 -0.096986 0.000342 0.159312 -0.097978 -0.288058 -0.240804 0.304077 0.267238 0.273413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N N C C C -0.168904 -0.111653 -0.096986 0.000342 0.159312 0.206099 -0.020819 0.032609 0.00000 -1.50346350e+00 8.21564680e-01 -1.87945375e-04 9.13305956e+01 8.60481362e-01 6.77339248e+01 1.22568081e-03 -5.16380052e-04 2.34436841e+01 -3.2131 -0.6701 0.0014 0.0014 0.0016 12.9620 88.7273 166.1246 235.8142 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 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 88.7272 166.1222 235.8141 399.4386 526.1796 572.5389 622.2539 666.9937 736.2551 757.7750 843.9612 882.9347 895.4458 895.7992 1000.3697 1043.2316 1116.6068 1161.2215 1192.6333 1274.8570 1328.3753 1387.3542 1468.1130 1501.1124 3226.6267 3244.0163 3270.3531 7.6643 6.4876 7.1642 10.6179 9.6876 4.3314 3.7524 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