Gaussian 09 GINC-KIMIK2125 CBGUSER 000080719 EM64L-G09RevD.01 11-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 202.14789999999994 0 1 AuxInfo=1/0/N:14,16,10,13,9,11,12,15,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s7;s6;s4s9;s8;s10s12;s1s11;s13s15;s2;s9;s10;s11;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19788.inp" -scrdir="/scratch/" chk=000080719.chk nprocshared=8 mem=31GB #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 000080719 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 16 15 5 6 17 7 8 12 24 25 7 9 8 11 10 13 12 18 14 19 15 20 14 16 21 22 16 23 1.226 1.4002 1.3735 1.0119 1.4106 1.3025 1.4108 1.0113 1.0114 1.4076 1.3992 1.5014 1.3387 1.3989 1.4824 1.3946 1.0881 1.3952 1.0872 1.4765 1.0858 1.3936 1.3334 1.0849 1.087 1.4738 1.0841 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 6 7 12 12 24 2 2 7 2 2 8 3 3 5 3 3 6 5 5 12 7 7 14 6 6 15 4 4 9 8 8 16 10 10 12 1 1 11 13 13 15 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 17 8 24 25 25 7 9 9 8 11 11 5 10 10 6 13 13 12 18 18 14 19 19 15 20 20 9 14 14 16 21 21 12 22 22 11 16 16 15 23 23 122.2445 119.2023 118.5532 118.4154 120.0373 120.0247 119.9373 118.9407 121.2141 119.8451 115.0453 125.017 119.9377 121.2749 119.2641 119.461 124.0792 118.8105 117.1103 120.1778 119.7702 120.0519 120.3533 120.283 119.3636 122.4189 120.9586 116.6225 119.9628 119.9672 120.0699 121.9157 117.6515 120.4328 120.0927 119.2316 120.6757 121.277 121.2837 117.4393 121.178 121.0104 117.8116 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|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 17 17 5 5 17 17 8 8 7 7 24 24 25 25 2 2 9 9 2 2 7 7 2 2 11 11 2 2 8 8 3 3 5 5 3 3 6 6 5 5 18 18 7 7 19 19 6 6 20 20 4 4 9 9 8 8 21 21 1 1 11 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 5 5 6 6 6 6 7 7 8 8 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 7 9 7 9 8 11 8 11 5 10 6 13 9 14 9 14 3 10 3 10 12 18 12 18 3 13 3 13 15 20 15 20 14 19 14 19 16 21 16 21 4 14 4 14 12 22 12 22 1 16 1 16 10 22 10 22 15 23 15 23 13 23 13 23 -0.0011 179.9803 -179.9944 -0.013 0.0099 -179.9907 -179.9968 0.0026 0.0291 -179.9665 -0.0199 179.9957 0.1765 -179.8844 179.8799 -0.181 -0.0189 179.9767 179.9995 -0.005 -179.9715 0.0 0.0097 179.9812 0.0009 179.9856 -179.9985 -0.0138 -179.9986 0.0031 0.0008 -179.9976 179.9862 0.0071 -0.0094 -179.9886 179.9947 -0.0059 0.0093 -179.9914 179.9389 -0.0001 -0.0325 -179.9715 0.0191 -179.9811 179.9985 -0.0018 -179.9769 0.0165 0.0215 -179.9851 -179.9534 0.0469 -0.0143 179.9859 0.0084 179.9983 -179.991 -0.0011 179.9722 -0.018 -0.0212 179.9885 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|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-06 144 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5900 LenP2D= 20332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.38D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01095 0.01130 0.01344 0.01549 0.01549 0.01718 0.01751 0.01838 0.01901 0.01907 0.01970 0.01991 0.02002 0.02036 0.02127 0.02128 0.02129 0.02160 0.02164 0.02170 0.02331 0.02364 0.14150 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16059 0.16111 0.20562 0.22418 0.22996 0.23424 0.23849 0.24269 0.24698 0.24815 0.25001 0.25002 0.25266 0.29575 0.32727 0.33638 0.34914 0.35059 0.35145 0.35172 0.35362 0.35433 0.35626 0.39316 0.40106 0.42038 0.43684 0.44132 0.44928 0.45688 0.45738 0.45756 0.46012 0.46413 0.46717 0.49565 0.54230 0.60240 0.61268 0.86429 RFO step: Lambda=-4.10356057D-06. 1 2 0.00069792 0.00000030 0.00000024 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.43218 2.63217 2.65678 1.93332 2.62583 2.54674 2.62218 1.92066 1.92058 2.73275 2.66536 2.79071 2.61947 2.69303 2.74067 2.68455 2.07376 2.63595 2.06767 2.76179 2.07294 2.71853 2.60104 2.06945 2.07080 2.80887 2.07120 2.15477 2.07281 2.05561 2.07098 2.11683 2.10674 2.05961 2.03993 2.12980 2.11345 2.01291 2.14443 2.12584 2.13631 2.08878 2.05810 2.15146 2.08555 2.04618 2.08994 2.09885 2.09440 2.11947 2.04540 2.11832 2.11428 2.12764 2.04126 2.10767 2.08810 2.08742 2.11580 2.03039 2.13699 2.09800 2.10172 2.08346 2.14021 2.11132 2.03166 2.13261 2.12472 2.02586 0.00000 3.14158 -3.14159 -0.00001 -0.00003 3.14157 3.14156 -0.00003 0.00003 -3.14154 -0.00006 -3.14152 0.00031 -3.14143 3.14139 -0.00035 0.00000 3.14157 -3.14158 -0.00002 -3.14158 -0.00002 0.00000 3.14156 0.00006 3.14152 -3.14153 -0.00007 -3.14155 0.00002 0.00004 -3.14157 3.14158 -0.00001 0.00001 -3.14158 3.14154 -0.00008 0.00007 -3.14155 3.14145 0.00002 -0.00010 -3.14154 0.00001 -3.14155 -3.14159 0.00004 3.14158 -0.00001 0.00001 -3.14158 -3.14146 0.00010 -0.00002 3.14154 -0.00004 3.14156 3.14158 0.00000 -3.14158 0.00000 0.00001 3.14159 -0.00010 -0.00021 -0.00017 -0.00018 -0.00038 -0.00005 0.00028 -0.00003 -0.00005 -0.00005 -0.00017 -0.00002 -0.00036 0.00008 -0.00001 -0.00075 -0.00005 -0.00020 -0.00004 -0.00014 -0.00019 -0.00040 -0.00044 -0.00019 -0.00009 -0.00047 -0.00023 -0.00013 0.00025 -0.00013 -0.00010 -0.00002 -0.00006 0.00008 0.00005 0.00002 -0.00007 0.00007 0.00005 -0.00012 0.00011 -0.00001 -0.00010 -0.00001 -0.00018 0.00018 0.00008 -0.00009 0.00001 -0.00008 0.00007 0.00001 -0.00015 -0.00009 0.00024 -0.00007 -0.00010 0.00016 -0.00021 0.00030 -0.00008 0.00000 0.00001 -0.00001 -0.00016 -0.00009 0.00025 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00025 0.00022 -0.00009 -0.00089 0.00080 -0.00013 0.00002 0.00001 0.00034 -0.00015 -0.00081 0.00012 0.00039 -0.00005 -0.00018 -0.00009 -0.00047 0.00000 -0.00051 -0.00023 0.00015 0.00004 -0.00014 -0.00004 -0.00049 -0.00016 0.00000 0.00047 -0.00047 0.00013 0.00026 0.00020 -0.00045 -0.00029 0.00027 0.00002 0.00032 -0.00045 0.00013 0.00023 0.00012 -0.00035 -0.00038 0.00008 0.00031 0.00018 -0.00004 -0.00013 0.00022 -0.00048 0.00026 -0.00048 -0.00023 0.00070 0.00028 -0.00017 -0.00011 -0.00035 0.00053 -0.00018 0.00004 0.00037 -0.00041 0.00006 -0.00059 0.00053 -0.00013 0.00013 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00008 0.00008 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00028 -0.00039 -0.00031 -0.00024 -0.00058 0.00072 -0.00007 -0.00012 -0.00020 -0.00023 0.00059 -0.00053 0.00004 -0.00006 -0.00152 -0.00004 -0.00003 -0.00011 -0.00004 -0.00035 -0.00090 -0.00066 -0.00043 -0.00021 -0.00097 -0.00051 -0.00045 0.00108 -0.00063 -0.00044 -0.00032 -0.00054 0.00085 0.00037 -0.00016 -0.00020 0.00005 0.00041 -0.00046 0.00020 -0.00024 0.00004 0.00028 -0.00087 0.00059 0.00005 -0.00038 0.00033 -0.00033 0.00058 -0.00025 -0.00027 -0.00055 0.00082 -0.00037 -0.00015 0.00053 -0.00071 0.00120 -0.00049 -0.00009 -0.00018 0.00027 -0.00063 0.00016 0.00046 0.00038 -0.00014 -0.00024 0.00000 0.00003 0.00001 0.00003 0.00005 0.00005 0.00004 0.00004 -0.00007 -0.00011 0.00013 -0.00016 -0.00017 0.00004 -0.00003 0.00018 0.00000 0.00005 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00004 -0.00012 0.00016 -0.00012 0.00016 -0.00007 -0.00003 -0.00007 -0.00003 0.00003 0.00001 -0.00002 -0.00004 0.00010 0.00016 -0.00016 -0.00010 0.00016 -0.00005 0.00012 -0.00009 -0.00003 -0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00006 -0.00014 -0.00011 0.00006 0.00009 0.00008 0.00006 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00021 -0.00052 -0.00017 -0.00039 -0.00113 0.00022 0.00059 -0.00005 -0.00011 0.00013 -0.00038 -0.00022 -0.00042 0.00043 -0.00010 -0.00170 -0.00013 -0.00050 -0.00011 -0.00055 -0.00057 -0.00075 -0.00062 -0.00056 -0.00025 -0.00146 -0.00067 -0.00045 0.00156 -0.00110 -0.00031 -0.00006 -0.00034 0.00040 0.00007 0.00010 -0.00018 0.00037 -0.00004 -0.00033 0.00043 -0.00012 -0.00031 -0.00011 -0.00079 0.00090 0.00023 -0.00042 0.00019 -0.00011 0.00010 0.00001 -0.00075 -0.00077 0.00152 -0.00009 -0.00033 0.00042 -0.00106 0.00173 -0.00066 -0.00005 0.00019 -0.00014 -0.00057 -0.00042 0.00099 0.00025 -0.00001 -0.00024 0.00001 0.00002 0.00001 0.00002 0.00004 0.00004 0.00003 0.00004 -0.00006 -0.00010 0.00011 -0.00015 -0.00023 -0.00004 0.00005 0.00024 0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00010 0.00015 -0.00011 0.00015 -0.00006 -0.00003 -0.00006 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00009 0.00015 -0.00015 -0.00010 0.00015 -0.00004 0.00012 -0.00008 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00004 -0.00006 -0.00014 -0.00011 0.00005 0.00008 0.00007 0.00006 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 2.43239 2.63164 2.65661 1.93292 2.62470 2.54696 2.62277 1.92061 1.92048 2.73288 2.66498 2.79050 2.61905 2.69346 2.74057 2.68286 2.07364 2.63544 2.06756 2.76124 2.07237 2.71778 2.60042 2.06889 2.07055 2.80741 2.07054 2.15432 2.07436 2.05450 2.07067 2.11677 2.10641 2.06001 2.04000 2.12991 2.11327 2.01328 2.14440 2.12551 2.13674 2.08865 2.05779 2.15135 2.08475 2.04708 2.09017 2.09843 2.09459 2.11936 2.04549 2.11834 2.11353 2.12687 2.04278 2.10758 2.08777 2.08784 2.11474 2.03212 2.13633 2.09795 2.10191 2.08332 2.13964 2.11090 2.03265 2.13286 2.12471 2.02562 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14158 -3.14159 0.00001 -0.00003 3.14155 0.00005 3.14152 0.00008 -3.14147 3.14144 -0.00011 0.00000 -3.14158 3.14159 0.00001 -3.14159 0.00000 0.00001 -3.14159 -0.00004 -3.14152 3.14155 0.00007 3.14157 -0.00001 -0.00002 3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14156 0.00006 -0.00008 3.14154 -3.14158 -0.00003 0.00001 3.14157 -0.00001 3.14158 3.14159 0.00000 3.14157 -0.00003 -0.00003 3.14155 3.14158 -0.00001 0.00003 -3.14157 0.00003 -3.14156 3.14159 0.00000 -3.14158 0.00001 0.00003 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000750 0.000136 0.002602 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.606747e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 16 15 5 6 17 7 8 12 24 25 7 9 8 11 10 13 12 18 14 19 15 20 14 16 21 22 16 23 1.2871 1.3929 1.4059 1.0231 1.3895 1.3477 1.3876 1.0164 1.0163 1.4461 1.4104 1.4768 1.3862 1.4251 1.4503 1.4206 1.0974 1.3949 1.0942 1.4615 1.097 1.4386 1.3764 1.0951 1.0958 1.4864 1.096 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 6 7 12 12 24 2 2 7 2 2 8 3 3 5 3 3 6 5 5 12 7 7 14 6 6 15 4 4 9 8 8 16 10 10 12 1 1 11 13 13 15 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 17 8 24 25 25 7 9 9 8 11 11 5 10 10 6 13 13 12 18 18 14 19 19 15 20 20 9 14 14 16 21 21 12 22 22 11 16 16 15 23 23 123.4594 118.763 117.7776 118.6586 121.2855 120.7075 118.007 116.8795 122.0288 121.0916 115.3312 122.867 121.8018 122.4016 119.678 117.9204 123.2696 119.493 117.2374 119.7448 120.255 120.0002 121.4365 117.1925 121.371 121.1393 121.905 116.9557 120.7607 119.6391 119.6002 121.2266 116.3329 122.4405 120.2065 120.4198 119.3737 122.6249 120.9697 116.4054 122.1895 121.7374 116.0731 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 17 17 5 5 17 17 8 8 7 7 24 24 25 25 2 2 9 9 2 2 7 7 2 2 11 11 2 2 8 8 3 3 5 5 3 3 6 6 5 5 18 18 7 7 19 19 6 6 20 20 4 4 9 9 8 8 21 21 1 1 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 5 5 6 6 6 6 7 7 8 8 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 7 9 7 9 8 11 8 11 5 10 6 13 9 14 9 14 3 10 3 10 12 18 12 18 3 13 3 13 15 20 15 20 14 19 14 19 16 21 16 21 4 14 4 14 12 22 12 22 1 16 1 16 10 22 10 22 15 23 15 23 13 23 13 0.0 -180.0005 -179.9999 -0.0004 -0.0015 -180.0014 -180.0017 -0.0016 0.0018 180.0032 -0.0036 180.0042 0.018 -179.9909 179.9885 -0.0203 0.0 -180.0013 180.0005 -0.0009 -179.9994 -0.0013 0.0001 -180.0018 0.0035 -180.0042 180.0034 -0.0043 180.0024 0.0012 0.0025 180.0013 -180.0008 -0.0004 0.0006 180.0009 -180.0032 -0.0048 0.0042 180.0026 -180.0079 0.0009 -0.006 180.0029 0.0005 180.0024 180.0001 0.002 179.9994 -0.0005 0.0006 180.0007 180.0075 0.0056 -0.0013 -180.0031 -0.0023 -180.0016 179.9994 0.0001 -179.9995 -0.0002 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:14,16,10,13,9,11,12,15,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s7;s6;s4s9;s8;s10s12;s1s11;s13s15;s2;s9;s10;s11;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762534 0.000000 5.407261 2.817547 0.000000 9.627401 4.868205 5.621956 0.000000 5.993056 1.400244 2.456139 3.710553 0.000000 3.571596 1.373479 2.478377 6.110684 2.428851 0.000000 6.246700 2.418587 1.410577 4.211592 1.407600 2.815060 0.000000 4.106112 2.426214 1.302538 6.361220 2.761749 1.501380 2.331300 0.000000 7.199543 2.439094 3.727852 2.429119 1.399212 3.705505 2.428876 4.159989 0.000000 7.617803 3.696058 2.424014 3.705303 2.423877 4.213842 1.398900 3.600683 2.791955 0.000000 2.358542 2.406004 3.663215 7.273749 3.680551 1.338737 4.151359 2.460189 4.844803 5.550227 0.000000 8.410974 3.709607 4.211226 1.410766 2.421721 4.850548 2.800827 4.977566 1.394650 2.416281 6.082357 0.000000 3.554440 3.765861 2.398961 7.822440 4.243746 2.545582 3.698007 1.482367 5.642273 4.822602 2.849472 6.428025 0.000000 8.592912 4.196413 3.705405 2.428288 2.796301 5.053398 2.424019 4.754899 2.415567 1.395155 6.376133 1.393624 6.085852 0.000000 1.226045 3.760274 4.181332 8.577318 4.893109 2.468084 5.046133 2.880067 6.164281 6.406660 1.476452 7.313913 2.446355 7.417154 0.000000 2.356201 4.246914 3.618225 8.749669 5.059295 2.878774 4.793587 2.462800 6.438317 6.023990 2.521354 7.392641 1.333420 7.216210 1.473753 0.000000 4.921941 1.011868 3.829414 4.970962 2.089766 2.058854 3.332354 3.357329 2.637738 4.507713 2.633515 4.023808 4.592903 4.781218 4.102666 4.868750 0.000000 7.324207 2.677123 4.609351 2.658967 2.157230 4.047933 3.414454 4.818819 1.088098 3.880052 4.983863 2.156131 6.277165 3.401707 6.405950 6.905759 2.444066 0.000000 8.053624 4.576921 2.652756 4.574592 3.413383 4.862318 2.161634 3.948471 3.879052 1.087161 6.165366 3.396729 4.926318 2.148456 6.827759 6.217869 5.459566 4.967143 0.000000 2.600676 2.692389 4.580364 7.428899 4.085957 2.113432 4.840284 3.462181 5.033286 6.221682 1.085771 6.370552 3.933104 6.874598 2.189869 3.488959 2.490994 4.934155 6.947748 0.000000 4.452643 4.625614 2.619798 8.238458 4.858632 3.522427 4.027744 2.206188 6.228355 4.915849 3.933556 6.827839 1.084934 6.270409 3.438731 2.102534 5.522865 6.979786 4.777005 5.017746 0.000000 9.629733 5.283302 4.569459 2.668389 3.883267 6.112311 3.402846 5.708829 3.405021 2.146921 7.441802 2.160911 6.968419 1.087021 8.440774 8.154068 5.855879 4.305466 2.459082 7.959393 7.037527 0.000000 2.617738 5.330863 4.504662 9.795078 6.120695 3.961703 5.765179 3.456014 7.506697 6.928664 3.496393 8.424990 2.107817 8.174075 2.199592 1.084135 5.935797 7.989254 7.011921 4.371382 2.441516 9.073245 0.000000 9.712011 4.977552 6.195287 1.011293 4.026941 6.305159 4.799223 6.775681 2.634627 4.518503 7.357100 2.107436 8.256700 3.341605 8.737580 9.072228 4.872422 2.431045 5.460142 7.363393 8.777565 3.675513 10.141323 0.000000 10.500998 5.764440 6.185369 1.011400 4.523886 6.950679 4.797381 7.053526 3.342537 4.022069 8.159725 2.107393 8.481791 2.633929 9.416848 9.486893 5.938743 3.666361 4.717065 8.373332 8.799008 2.441849 10.508456 1.751150 0.000000 1.7758134 0.2809928 0.2426047 -9.97406 -9.96450 -9.96043 -9.95892 -9.94503 -9.91977 -9.91924 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71816 -14.06604 -14.02982 -14.01417 -9.97561 -9.97406 -9.96450 -9.96043 -9.95892 -9.94503 -9.91977 -9.91924 -9.91473 -9.91039 -9.89991 -9.88939 -0.94071 -0.93107 -0.86682 -0.86316 -0.79657 -0.75421 -0.71722 -0.68960 -0.67870 -0.61972 -0.60055 -0.59768 -0.55382 -0.53000 -0.51216 -0.50885 -0.48059 -0.46652 -0.44677 -0.42580 -0.41499 -0.41368 -0.40864 -0.39258 -0.38670 -0.36507 -0.36010 -0.34632 -0.34222 -0.33404 -0.32771 -0.32287 -0.29666 -0.25287 -0.24048 -0.21913 -0.20285 -0.18093 -0.17709 -0.10814 -0.05008 -0.03427 -0.01795 0.02194 0.03547 0.04333 0.07770 0.08882 0.09890 0.11183 0.13205 0.13281 0.13829 0.15140 0.15413 0.16819 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2.654752 2.740282 4.655273 7.486542 4.130145 2.175320 4.896022 3.508610 5.074147 6.298667 1.096953 6.437131 3.969497 6.952363 2.189216 3.492136 2.502749 4.973054 7.000194 0.000000 4.580853 4.603193 2.606608 8.241165 4.863083 3.476652 3.992621 2.170638 6.245121 4.915796 3.967124 6.853569 1.095107 6.270466 3.515035 2.170456 5.504734 7.006396 4.737143 5.063797 0.000000 9.792849 5.318656 4.598761 2.674117 3.926835 6.171470 3.452770 5.784347 3.459376 2.166660 7.540873 2.194727 7.016110 1.095820 8.540013 8.234972 5.906639 4.368307 2.519350 8.047103 7.058431 0.000000 2.633106 5.341467 4.578351 9.857102 6.169960 3.937771 5.805053 3.469161 7.563416 7.011591 3.480572 8.508111 2.164004 8.252649 2.200615 1.096034 5.927142 8.042847 7.064063 4.371445 2.540407 9.174611 0.000000 9.864837 5.038549 6.242798 1.016368 4.065385 6.397132 4.865502 6.861312 2.665342 4.552168 7.457530 2.103138 8.310026 3.374924 8.826896 9.145009 4.947517 2.480003 5.516788 7.449738 8.810719 3.688916 10.228659 0.000000 10.635546 5.791985 6.203434 1.016328 4.542255 7.006719 4.837783 7.113486 3.364633 4.031775 8.237027 2.097297 8.510201 2.644958 9.487124 9.540471 5.982374 3.703176 4.762669 8.437239 8.804801 2.439264 10.579706 1.742425 0.000000 1.7369549 0.2748908 0.2373308 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5879 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -700.969062536444 -700.940623327204 0.028439209240 -700.813392566356 0.127230760848 -701.019385659420 -0.205993093065 -701.189525401950 -0.170139742530 -701.230958210816 -0.041432808866 -701.242246001263 -0.011287790447 -701.245070125060 -0.002824123797 -701.245633415719 -0.000563290659 -701.245705002566 -0.000071586847 -701.245709155315 -0.000004152749 -701.245710170685 -0.000001015370 -701.245695924381 0.000014246304 -701.245695814730 0.000000109651 -701.245695957240 -0.000000142511 -701.245696192136 -0.000000234895 -701.245696232076 -0.000000039940 -701.245696232747 -0.000000000671 -701.245696232786 -0.000000000039 -701.245696232749 0.000000000037 -701.245696233 20 6.987361548872e+02 -3.596338398313e+03 1.215097412146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69586471e+00 -6.81278753e-01 -2.96142822e-03 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.069535417 -0.037650536 0.000028427 0.019483772 0.004539734 -0.000013017 0.034227831 0.015555444 0.000023872 -0.017010168 0.008877271 -0.000076305 0.000050615 -0.022990538 0.000016160 0.013222183 0.042216980 0.000005405 -0.025654785 0.021898358 -0.000021079 -0.039936439 -0.011983319 -0.000028231 -0.010453345 -0.013040832 -0.000019442 0.015396271 0.003994630 0.000018573 -0.035132921 -0.012761711 0.000001968 0.032148686 -0.027253975 0.000102860 0.042367975 0.007943364 -0.000004179 -0.000763494 0.028694497 -0.000025459 0.058407870 0.018766363 -0.000021534 -0.020416478 -0.013836404 0.000004368 0.001590378 -0.008967425 -0.000002505 0.000411432 -0.006326700 -0.000004810 -0.004592133 0.003883947 -0.000006245 -0.003494867 -0.007736198 0.000001905 0.006043280 0.006862325 -0.000001187 0.005524513 0.001901453 0.000004220 -0.008532050 0.000789616 0.000001359 0.002686062 -0.003620571 0.000007128 0.003961228 0.000244228 0.000007748 0.069535417 0.018262908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.262043180363 -701.262107900523 -0.000064720160 -701.262055344791 0.000052555732 -701.262138776045 -0.000083431254 -701.262164622662 -0.000025846618 -701.262165050523 -0.000000427860 -701.262165250155 -0.000000199633 -701.262165262400 -0.000000012244 -701.262165263577 -0.000000001178 -701.262165263797 -0.000000000220 -701.262165263800 -0.000000000003 -701.262165263820 -0.000000000020 -701.262165264 12 6.978790978915e+02 -3.574834033221e+03 1.204845372107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.712788 -14.072170 -14.042214 -14.018844 -9.986149 -9.983221 -9.971452 -9.959078 -9.957688 -9.952717 -9.927555 -9.926420 -9.925019 -9.912615 -9.905913 -9.897146 -0.926818 -0.900369 -0.874507 -0.860909 -0.791697 -0.749995 -0.713143 -0.684338 -0.673931 -0.625097 -0.600194 -0.597045 -0.553839 -0.534281 -0.513393 -0.507444 -0.483888 -0.466314 -0.444496 -0.423124 -0.412530 -0.411930 -0.409409 -0.390806 -0.387166 -0.365543 -0.363669 -0.344153 -0.334689 -0.330368 -0.320999 -0.315662 -0.293735 -0.251701 -0.237815 -0.222873 -0.204407 -0.178375 -0.171132 -0.116332 -0.055435 -0.040233 -0.024999 0.013887 0.028622 0.036805 0.073265 0.081929 0.087761 0.104521 0.124132 0.129588 0.136778 0.141639 0.149429 0.160509 0.166362 0.176229 0.182085 0.198237 0.204134 0.219553 0.233992 0.244315 0.245825 0.270006 0.271711 0.279457 0.288931 0.294288 0.301571 0.307064 0.313849 0.318340 0.329721 0.332790 0.344729 0.350285 0.354103 0.357620 0.369927 0.378523 0.380285 0.380778 0.385178 0.399358 0.403595 0.412077 0.417587 0.417945 0.420013 0.443235 0.444420 0.444654 0.464602 0.466461 0.481594 0.486558 0.502524 0.514565 0.553759 0.566344 0.572724 0.588270 0.602662 0.613591 0.618025 0.636667 0.644191 0.681982 0.691763 0.703108 0.707933 0.746305 0.766632 0.780731 0.782141 0.802271 0.814097 0.873867 0.884546 0.899748 0.911960 0.936003 0.946629 0.963973 0.986475 0.999117 1.005594 1.007279 1.037686 1.058602 1.079313 1.119778 1.130258 1.169282 1.183745 1.198612 1.290750 1.303653 1.363247 1.429889 1.442919 1.469312 1.523973 1.728816 22.242796 22.336419 22.523782 22.542414 22.561866 22.565382 22.620084 22.636600 22.681667 22.689450 22.753479 22.754381 31.458082 31.495063 31.561859 41.593515 29.117909 22.044572 22.046696 22.045457 15.957866 15.954853 15.955077 15.953773 15.957178 15.953720 15.953836 15.954127 15.955098 15.953953 15.954580 15.953315 1.817777 2.579478 1.866858 2.013749 1.609536 1.630083 1.647434 1.760447 1.719404 1.765000 1.467966 1.646242 1.543226 1.513886 1.357309 1.494738 1.563508 1.634872 1.528324 1.459606 1.526083 1.088648 1.285945 1.390898 1.337676 1.665420 1.091786 1.400896 1.319264 1.326967 1.606378 2.075403 1.399009 1.185142 1.442485 1.913074 1.478349 1.700631 2.374044 1.831470 1.524774 1.657954 1.521349 1.944497 1.255558 1.318064 1.325447 1.301873 1.895133 1.517052 2.056461 1.254812 1.386964 1.570197 1.484271 1.796398 1.675373 1.350641 1.456020 1.337343 1.160588 1.946506 1.343132 1.641279 1.278495 2.126516 1.306711 1.487334 1.453472 1.963552 1.780988 1.371084 1.429181 1.617111 1.913293 1.386249 2.067508 1.936650 2.178170 1.499146 2.189039 1.511873 1.427236 1.708990 2.157061 2.301632 2.357201 2.206215 2.030158 1.434349 2.335770 2.185748 2.306837 1.550377 1.396546 2.341516 2.112430 1.936117 2.526139 2.323795 1.494703 2.048709 2.005752 2.635143 2.368585 3.136583 2.316643 3.292582 2.599618 2.379153 2.283488 2.078372 2.096807 2.429235 2.226812 2.677889 2.612275 2.742576 2.743985 2.997096 2.831273 2.618038 2.578384 2.854355 2.803664 2.779415 2.853585 2.830664 2.870935 2.974492 2.904267 2.970554 2.721085 2.686996 2.594017 2.720595 2.709429 2.576074 2.737778 2.686543 3.377647 3.024896 3.073995 3.870856 4.195906 5.197840 57.413860 57.416688 57.411538 57.411022 57.404393 57.398535 57.393115 57.399866 57.399654 57.402193 57.382615 57.382160 80.070911 80.070699 80.065250 105.842681 6.978790978915D+02 PT714S 2017-06-11T20:34:41.000+02:00 Mulliken charges: 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 O N N N C C C C C C C C C C C C H H H H H H H H H -0.222987 -0.457286 0.047945 -0.702011 0.421269 0.458537 -0.014050 -0.127934 -0.631046 -0.335720 -0.598705 0.607488 -0.247950 -0.461714 0.142649 -0.324683 0.312823 0.229951 0.265940 0.252975 0.261507 0.236263 0.262978 0.309796 0.313964 0.00000 -9.98322 -9.97145 -9.95908 -9.95769 -9.95272 -9.92755 -9.92642 -9.92502 -9.91262 -9.90591 -9.89715 -0.92682 -0.90037 -0.87451 -0.86091 -0.79170 -0.75000 -0.71314 -0.68434 -0.67393 -0.62510 -0.60019 -0.59704 -0.55384 -0.53428 -0.51339 -0.50744 -0.48389 -0.46631 -0.44450 -0.42312 -0.41253 -0.41193 -0.40941 -0.39081 -0.38717 -0.36554 -0.36367 -0.34415 -0.33469 -0.33037 -0.32100 -0.31566 -0.29374 -0.25170 -0.23782 -0.22287 -0.20441 -0.17837 -0.17113 -0.11633 -0.05544 -0.04023 -0.02500 0.01389 0.02862 0.03681 0.07326 0.08193 0.08776 0.10452 0.12413 0.12959 0.13678 0.14164 0.14943 0.16051 0.16636 0.17623 0.18208 0.19824 0.20413 0.21955 0.23399 0.24432 0.24582 0.27001 0.27171 0.27946 0.28893 0.29429 0.30157 0.30706 0.31385 0.31834 0.32972 0.33279 0.34473 0.35029 0.35410 0.35762 0.36993 0.37852 0.38029 0.38078 0.38518 0.39936 0.40359 0.41208 0.41759 0.41794 0.42001 0.44323 0.44442 0.44465 0.46460 0.46646 0.48159 0.48656 0.50252 0.51456 0.55376 0.56634 0.57272 0.58827 0.60266 0.61359 0.61803 0.63667 0.64419 0.68198 0.69176 0.70311 0.70793 0.74631 0.76663 0.78073 0.78214 0.80227 0.81410 0.87387 0.88455 0.89975 0.91196 0.93600 0.94663 0.96397 0.98647 0.99912 1.00559 1.00728 1.03769 1.05860 1.07931 1.11978 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-0.09029 -0.15663 0.20366 1.17427 0.81402 0.75862 0.37496 0.89376 0.88130 0.84164 -0.06012 0.13319 0.23335 1.17435 0.81394 0.76725 0.41092 0.91059 0.88813 0.78864 -0.06160 0.13539 0.21678 1.17419 0.81419 0.73142 0.57076 0.89086 0.91430 0.86912 0.17124 0.19028 0.28985 1.17441 0.81400 0.75682 0.56391 0.91550 0.95585 0.73559 -0.00284 0.16953 0.22317 1.17427 0.81409 0.73900 0.57141 0.89400 0.92533 0.83077 0.12004 0.21574 0.27611 1.17446 0.81408 0.77285 0.31228 0.85843 0.92677 0.76221 -0.13983 -0.24005 0.17769 1.17440 0.81401 0.75684 0.54445 0.91153 0.95076 0.74914 -0.01809 0.15990 0.23630 1.17431 0.81417 0.74392 0.54742 0.93600 0.88608 0.81517 0.20263 0.05441 0.27085 1.17456 0.81399 0.78702 0.32735 0.87500 0.90192 0.72176 0.04222 0.00632 0.18813 1.17447 0.81400 0.76032 0.56379 0.94992 0.90791 0.72711 0.11511 0.07087 0.23658 0.49283 0.19051 0.51300 0.26013 0.51146 0.22595 0.50960 0.24144 0.51127 0.23017 0.51358 0.25750 0.51024 0.23543 0.49394 0.19000 0.49331 0.18686 Mulliken charges: 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 O N N N C C C C C C C C C C C C H H H H H H H H H -0.269488 -0.472679 0.027077 -0.690621 0.426208 0.420494 -0.044997 -0.044406 -0.616214 -0.305935 -0.560760 0.581114 -0.279240 -0.444967 0.161722 -0.320077 0.316660 0.226861 0.262587 0.248956 0.258562 0.228920 0.254332 0.316058 0.319832 0.00000 4.29582703e+00 -7.17426559e-01 -3.01900402e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.9189 -1.8235 -0.0008 11.0701 -92.4999 -81.1124 -97.7552 -18.4653 -0.0068 0.0036 -2.0441 9.3434 -7.2994 -18.4653 -0.0068 0.0036 355.6341 -23.0195 0.0081 31.4485 42.4653 -0.0046 -12.8098 1.0161 -0.0028 0.0137 -4549.1398 -758.5602 -104.0416 -492.3246 -0.2082 -63.9966 -0.0369 -0.0108 -0.0730 -838.7419 -880.1420 -177.3622 0.0250 -0.0252 11.4284 0 -701.2621653 5.563E-9 2.188E-4 -1.5197054,6.9465954,-5.42689,-13.7285245,-0.0050238,0.0026818 C01 [X(C12H9N3O1)] 4.295827 -0.7174266 -0.0003019 @ 0.000100097 0.000018231 -0.000000253 0.000301377 -0.000147838 0.000000846 0.000280031 -0.000050656 0.000003791 0.000386050 -0.000190952 -0.000011576 -0.000115022 -0.000081210 -0.000000040 -0.000001900 -0.000264081 0.000002943 -0.000464719 0.000012123 0.000001281 -0.000203795 -0.000358401 -0.000014301 0.000610813 0.000459127 -0.000002495 0.000214666 0.000032375 -0.000001813 -0.000142679 -0.000157649 -0.000000609 -0.001015356 0.000182043 0.000014771 -0.000071185 0.000308495 0.000006526 -0.000015535 -0.000267098 -0.000002259 0.000275292 0.000627197 0.000002190 0.000114021 -0.000205693 -0.000001029 -0.000195987 0.000179250 -0.000000438 -0.000046701 0.000050326 -0.000000217 0.000032801 -0.000042121 0.000000232 0.000170259 0.000185320 -0.000000334 -0.000192518 -0.000185558 -0.000000123 -0.000077231 -0.000055028 -0.000000686 0.000199174 -0.000113598 -0.000000691 -0.000057101 0.000028680 0.000002048 -0.000084851 0.000036712 0.000002237 202.14789999999994 AuxInfo=1/0/N:14,16,10,13,9,11,12,15,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s7;s6;s4s9;s8;s10s12;s1s11;s13s15;s2;s9;s10;s11;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000080719 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:14,16,10,13,9,11,12,15,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s7;s6;s4s9;s8;s10s12;s1s11;s13s15;s2;s9;s10;s11;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28204.inp" -scrdir="/scratch/" chk=000080719-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080719 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001019 0.000218 0.002629 0.000998 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.119120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.8473922697 178 420 178 55 55 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:14,16,10,13,9,11,12,15,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s7;s6;s4s9;s8;s10s12;s1s11;s13s15;s2;s9;s10;s11;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862683 0.000000 5.554020 2.821283 0.000000 9.754057 4.892573 5.638606 0.000000 6.110055 1.392883 2.485058 3.721714 0.000000 3.661182 1.405906 2.486105 6.165000 2.464966 0.000000 6.364907 2.419237 1.389530 4.249471 1.446108 2.824255 0.000000 4.206884 2.435997 1.347677 6.416669 2.811022 1.476783 2.354405 0.000000 7.314772 2.452205 3.766984 2.441296 1.410448 3.756850 2.487406 4.220844 0.000000 7.767460 3.712526 2.433635 3.715514 2.460093 4.249090 1.425091 3.657257 2.842229 0.000000 2.412605 2.452188 3.740944 7.344757 3.738185 1.386162 4.209968 2.501971 4.904210 5.634969 0.000000 8.553571 3.738177 4.251372 1.387597 2.448611 4.913488 2.862051 5.052576 1.420605 2.456498 6.165742 0.000000 3.667589 3.751488 2.417460 7.845799 4.260942 2.498950 3.687973 1.450301 5.671006 4.851000 2.873197 6.472089 0.000000 8.740653 4.222841 3.717048 2.443214 2.831085 5.101556 2.459697 4.813823 2.471143 1.394883 6.462710 1.438582 6.113513 0.000000 1.287054 3.788390 4.267572 8.639693 4.945098 2.480440 5.099240 2.920165 6.217223 6.492872 1.461478 7.393266 2.506715 7.499865 0.000000 2.415517 4.245823 3.676492 8.795316 5.093453 2.843012 4.817553 2.463258 6.479840 6.087904 2.505478 7.458172 1.376409 7.276592 1.486389 0.000000 4.988417 1.023068 3.844325 5.010471 2.087627 2.088992 3.350837 3.367543 2.650107 4.539555 2.647665 4.059908 4.577060 4.825336 4.101411 4.851144 0.000000 7.432957 2.712098 4.660914 2.689903 2.180217 4.116280 3.482056 4.886773 1.097388 3.939612 5.043649 2.186628 6.312836 3.468005 6.455345 6.946919 2.473904 0.000000 8.171517 4.573063 2.623553 4.614510 3.440738 4.860914 2.157128 3.966124 3.936017 1.094163 6.220260 3.459487 4.918451 2.175301 6.884464 6.250158 5.474860 5.033394 0.000000 2.654752 2.740282 4.655274 7.486542 4.130145 2.175319 4.896022 3.508610 5.074148 6.298667 1.096953 6.437131 3.969497 6.952363 2.189215 3.492136 2.502750 4.973054 7.000194 0.000000 4.580853 4.603193 2.606609 8.241166 4.863083 3.476653 3.992621 2.170638 6.245122 4.915797 3.967124 6.853570 1.095107 6.270467 3.515036 2.170456 5.504735 7.006396 4.737143 5.063797 0.000000 9.792849 5.318657 4.598761 2.674117 3.926836 6.171470 3.452770 5.784347 3.459377 2.166660 7.540873 2.194728 7.016110 1.095820 8.540014 8.234972 5.906639 4.368307 2.519351 8.047103 7.058432 0.000000 2.633106 5.341466 4.578351 9.857101 6.169960 3.937771 5.805052 3.469161 7.563416 7.011591 3.480571 8.508110 2.164003 8.252649 2.200614 1.096034 5.927142 8.042847 7.064062 4.371444 2.540406 9.174611 0.000000 9.864837 5.038549 6.242798 1.016368 4.065385 6.397132 4.865502 6.861311 2.665341 4.552167 7.457530 2.103137 8.310025 3.374923 8.826896 9.145009 4.947517 2.480003 5.516788 7.449738 8.810719 3.688915 10.228658 0.000000 10.635545 5.791985 6.203433 1.016327 4.542254 7.006718 4.837783 7.113486 3.364633 4.031774 8.237027 2.097297 8.510201 2.644957 9.487124 9.540470 5.982374 3.703175 4.762669 8.437239 8.804801 2.439264 10.579705 1.742424 0.000000 C12H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:14,16,10,13,9,11,12,15,7,8,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s7;s6;s4s9;s8;s10s12;s1s11;s13s15;s2;s9;s10;s11;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7369550 0.2748908 0.2373308 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= 6555 NPrTT= 34293 LenC2= 5879 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -700.981199115995 -700.931087457936 0.050111658059 -700.808246749952 0.122840707983 -700.939726016421 -0.131479266469 -701.213904288398 -0.274178271977 -701.234595497344 -0.020691208946 -701.257883803104 -0.023288305760 -701.261435052208 -0.003551249104 -701.261999174706 -0.000564122498 -701.262170298486 -0.000171123779 -701.262187897537 -0.000017599051 -701.262190587976 -0.000002690439 -701.262165850163 0.000024737813 -701.262160725249 0.000005124914 -701.262166238349 -0.000005513100 -701.262166212969 0.000000025381 -701.262166377587 -0.000000164618 -701.262166380259 -0.000000002672 -701.262166380629 -0.000000000370 -701.262166380668 -0.000000000040 -701.262166380679 -0.000000000011 -701.262166381 21 6.978790957811e+02 -3.574834021403e+03 1.204845366971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781475. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.67D-15 1.28D-09 XBig12= 4.28D+03 5.89D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.67D-15 1.28D-09 XBig12= 1.37D+03 7.91D+00. 75 vectors produced by pass 2 Test12= 8.67D-15 1.28D-09 XBig12= 7.72D+00 3.36D-01. 75 vectors produced by pass 3 Test12= 8.67D-15 1.28D-09 XBig12= 8.29D-03 1.06D-02. 64 vectors produced by pass 4 Test12= 8.67D-15 1.28D-09 XBig12= 1.62D-06 1.29D-04. 15 vectors produced by pass 5 Test12= 8.67D-15 1.28D-09 XBig12= 2.34D-10 1.40D-06. 2 vectors produced by pass 6 Test12= 8.67D-15 1.28D-09 XBig12= 2.29D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.221 -7.599 148.831 0.004 -0.015 58.805 1348.690 -119.364 337.161 0.027 -0.043 87.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1189.700S 2017-06-11T20:39:52.000+02:00 -18.71279 -14.07217 -14.04221 -14.01884 -9.98615 -9.98322 -9.97145 -9.95908 -9.95769 -9.95272 -9.92755 -9.92642 -9.92502 -9.91262 -9.90591 -9.89715 -0.92682 -0.90037 -0.87451 -0.86091 -0.79170 -0.75000 -0.71314 -0.68434 -0.67393 -0.62510 -0.60019 -0.59704 -0.55384 -0.53428 -0.51339 -0.50744 -0.48389 -0.46631 -0.44450 -0.42312 -0.41253 -0.41193 -0.40941 -0.39081 -0.38717 -0.36554 -0.36367 -0.34415 -0.33469 -0.33037 -0.32100 -0.31566 -0.29373 -0.25170 -0.23782 -0.22287 -0.20441 -0.17837 -0.17113 -0.11633 -0.05543 -0.04023 -0.02500 0.01389 0.02862 0.03680 0.07327 0.08193 0.08776 0.10452 0.12413 0.12959 0.13678 0.14164 0.14943 0.16051 0.16636 0.17623 0.18208 0.19824 0.20413 0.21955 0.23399 0.24432 0.24583 0.27001 0.27171 0.27946 0.28893 0.29429 0.30157 0.30706 0.31385 0.31834 0.32972 0.33279 0.34473 0.35029 0.35411 0.35762 0.36993 0.37852 0.38029 0.38077 0.38518 0.39936 0.40360 0.41208 0.41759 0.41794 0.42001 0.44323 0.44442 0.44466 0.46460 0.46646 0.48159 0.48656 0.50252 0.51457 0.55376 0.56634 0.57272 0.58827 0.60266 0.61359 0.61803 0.63667 0.64419 0.68198 0.69176 0.70311 0.70793 0.74630 0.76663 0.78073 0.78214 0.80227 0.81410 0.87387 0.88455 0.89975 0.91196 0.93600 0.94663 0.96397 0.98648 0.99911 1.00559 1.00728 1.03769 1.05860 1.07931 1.11978 1.13026 1.16928 1.18375 1.19861 1.29075 1.30365 1.36325 1.42989 1.44292 1.46931 1.52397 1.72882 22.24280 22.33642 22.52378 22.54241 22.56187 22.56538 22.62008 22.63660 22.68167 22.68945 22.75348 22.75438 31.45808 31.49506 31.56186 41.59352 1-A. Mulliken charges: 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 O N N N C C C C C C C C C C C C H H H H H H H H H -0.269488 -0.472689 0.027077 -0.690627 0.426207 0.420505 -0.044995 -0.044413 -0.616219 -0.305938 -0.560760 0.581120 -0.279235 -0.444963 0.161721 -0.320076 0.316661 0.226862 0.262587 0.248956 0.258561 0.228921 0.254332 0.316059 0.319833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C C C C C C -0.269488 -0.156027 0.027077 -0.054734 0.426207 0.420505 -0.044995 -0.044413 -0.389357 -0.043351 -0.311803 0.581120 -0.020674 -0.216043 0.161721 -0.065744 0.00000 -4.30044833e+00 -6.89167950e-01 3.01966455e-04 4.01220570e+02 -7.59918628e+00 1.48830987e+02 3.54289223e-03 -1.53071683e-02 5.88047875e+01 -0.0009 -0.0003 0.0008 7.2686 7.5470 7.8897 64.2087 86.5209 168.4222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.2085 86.5205 168.4220 175.6188 194.9214 267.5706 313.3728 315.4364 338.1060 408.1547 410.5757 428.5723 441.2769 451.9489 466.9551 467.6603 489.5660 573.7332 583.3524 624.4527 629.3764 629.8695 693.5414 713.9606 734.5605 746.9658 769.6908 816.1690 822.9056 827.1542 843.2233 847.1599 865.3783 902.1933 952.9219 960.7121 985.0156 1043.4795 1102.2439 1132.8906 1194.3331 1212.1113 1234.6789 1246.7106 1265.3274 1296.7374 1350.4473 1358.4339 1374.1704 1419.2445 1427.1538 1458.2873 1493.2815 1519.8980 1537.3883 1552.1398 1583.6168 1628.7843 1645.9057 1653.4248 3115.7403 3129.5292 3136.9636 3140.4109 3165.0313 3170.4130 3524.6484 3559.0902 3697.9881 6.8374 4.5445 5.8092 5.7856 5.0849 4.4332 4.7843 4.5473 7.9674 4.4019 1.0414 2.5020 2.6337 1.7833 2.5251 8.5678 4.1187 8.2276 7.3325 3.5035 1.9390 6.1312 1.7150 7.1806 2.6996 6.3347 2.5352 1.5871 5.4488 1.7011 4.9788 2.1008 1.8970 3.3678 2.6492 1.3508 1.3012 1.4934 1.4445 1.3740 2.2559 1.5437 1.8643 2.4911 1.8037 2.2212 3.6522 2.8551 3.9265 4.5157 2.8704 5.8301 5.2782 4.2188 6.2524 7.3848 4.5323 5.3533 1.6657 2.5581 1.0913 1.0918 1.0891 1.0869 1.0992 1.0962 1.0767 1.0453 1.1040 0.0166 0.0200 0.0971 0.1051 0.1138 0.1870 0.2768 0.2666 0.5366 0.4321 0.1034 0.2708 0.3022 0.2146 0.3244 1.1040 0.5816 1.5957 1.4702 0.8049 0.4525 1.4332 0.4860 2.1565 0.8582 2.0825 0.8849 0.6229 2.1740 0.6857 2.0857 0.8883 0.8370 1.6151 1.4174 0.7346 0.7438 0.9581 1.0340 1.0390 1.8959 1.3363 1.6745 2.2813 1.7015 2.2006 3.9243 3.1042 4.3686 5.3591 3.4445 7.3049 6.9345 5.7421 8.7070 10.4822 6.6968 8.3676 2.6586 4.1203 6.2422 6.3003 6.3146 6.3154 6.4874 6.4917 7.8812 7.8017 8.8950 0.2543 5.0382 5.1084 0.5518 0.7198 4.2252 3.6531 4.7413 1.5282 12.0345 4.7611 94.4257 5.5750 205.5020 7.0987 30.9734 1.5990 2.0224 3.3412 0.1611 0.5531 5.1252 63.0553 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