Gaussian 09 GINC-KIMIK2068 CBGUSER 000092321 EM64L-G09RevD.01 20-Jun-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 200.1072999999999 0 1 AuxInfo=1/0/N:15,14,12,11,13,8,7,10,9,5,6,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:21O1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s7;s8;s6s11;s12s13;s5;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000092321.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 000092321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 7 7 7 8 8 11 11 12 12 13 14 15 15 15 9 10 6 6 9 10 15 13 8 9 11 10 12 13 16 14 17 14 18 19 20 21 1.217 1.2171 1.2544 1.2543 1.3788 1.379 1.4493 1.4208 1.3871 1.4626 1.3797 1.4624 1.3797 1.3977 1.0846 1.3977 1.0837 1.41 1.0878 1.0931 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 3 3 4 8 8 9 7 7 10 1 1 5 2 2 5 7 7 13 8 8 14 6 6 11 12 12 13 5 5 5 19 19 20 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 15 15 15 10 15 15 4 13 13 9 11 11 10 12 12 5 7 7 5 8 8 13 16 16 14 17 17 11 14 14 13 18 18 19 20 21 20 21 21 112.5562 123.7207 123.7231 122.096 118.9522 118.9518 108.0654 121.9496 129.9848 108.0532 121.9502 129.9965 130.2147 124.1294 105.6552 130.2705 124.061 105.6681 117.1095 119.9963 122.8942 117.1076 121.944 120.9483 119.6325 119.4296 120.9379 120.9451 117.5427 121.5122 110.2073 110.0088 108.0182 110.5802 109.0713 108.8987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 16 16 8 8 17 17 6 6 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 15 15 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 7 1 7 2 8 2 8 19 20 21 19 20 21 11 14 11 14 10 12 10 12 1 5 1 5 13 16 13 16 2 5 2 5 14 17 14 17 6 14 6 14 13 18 13 18 12 18 12 18 -179.256 0.4327 0.7583 -179.5529 179.3607 -0.4287 -0.6536 179.5569 152.9671 30.7813 -87.9644 -27.0169 -149.2027 92.0515 179.9606 -0.0068 -0.0528 179.9798 0.0068 -179.9 179.8968 -0.01 179.4558 -0.2571 -0.4223 179.8648 0.0468 -179.9517 179.9102 -0.0882 -179.5601 0.246 0.3367 -179.8572 -0.0369 179.9675 -179.9213 0.0831 179.9964 -0.0367 -0.0052 179.9617 0.0461 -179.9862 -179.9583 0.0094 179.9573 -0.0091 -0.0097 -179.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4775 LenP2D= 16745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.69D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01031 0.01417 0.01465 0.01582 0.01733 0.01863 0.01907 0.01979 0.02011 0.02047 0.02086 0.02235 0.02247 0.02253 0.03900 0.07586 0.07761 0.09477 0.12679 0.15835 0.16000 0.16001 0.16312 0.16396 0.19153 0.22588 0.22881 0.24224 0.24957 0.24997 0.25000 0.25000 0.25001 0.25057 0.26557 0.30409 0.34394 0.34446 0.34461 0.34639 0.35059 0.35481 0.35553 0.37492 0.39226 0.40390 0.43007 0.44215 0.45737 0.46191 0.47979 0.48181 0.49450 0.74359 0.81643 0.93251 0.96676 RFO step: Lambda=-5.19571275D-06. 1 2 3 0.00178373 0.00000467 0.00000000 0.00000745 0.00000700 0.00000700 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.36818 2.37003 2.43754 2.43660 2.69677 2.69269 2.77104 2.81878 2.67667 2.83692 2.64395 2.83823 2.65100 2.67663 2.06497 2.67395 2.06681 2.67305 2.06564 2.08140 2.08142 2.08635 1.95864 2.16169 2.16285 2.17228 2.05705 2.05384 1.89372 2.12450 2.26496 1.89233 2.12390 2.26695 2.18533 2.25839 1.83939 2.18874 2.25369 1.84069 2.02381 2.14555 2.11383 2.05665 2.10814 2.11839 2.06440 2.06540 2.15339 2.08412 2.12719 2.07187 1.89813 1.90235 1.93620 1.92754 1.90069 1.89911 3.12855 -0.00101 -0.01165 -3.14120 -3.12903 0.00085 0.01117 3.14104 2.65892 0.55648 -1.53426 -0.48111 -2.58355 1.60890 3.14004 -0.00195 0.00326 -3.13873 -0.00026 3.13937 -3.13969 -0.00005 -3.12811 0.00076 0.01109 3.13995 -0.00157 3.13999 -3.14049 0.00107 3.12895 -0.00033 -0.01047 -3.13976 0.00164 -3.13997 3.14082 -0.00079 -3.14032 0.00168 0.00130 -3.13988 -0.00153 3.14043 3.14008 -0.00114 -3.14132 -0.00009 -0.00014 3.14110 -0.00009 -0.00007 -0.00048 -0.00049 -0.00018 -0.00022 -0.00021 -0.00015 0.00006 0.00031 0.00010 0.00031 0.00012 0.00002 0.00012 0.00009 0.00005 0.00025 0.00003 0.00002 0.00004 0.00015 0.00015 -0.00011 -0.00004 -0.00002 -0.00001 0.00002 -0.00008 -0.00001 0.00009 -0.00006 0.00002 0.00004 0.00022 -0.00022 0.00000 0.00023 -0.00022 -0.00001 0.00014 -0.00022 0.00008 -0.00010 0.00009 0.00001 0.00013 0.00010 -0.00023 0.00018 -0.00029 0.00012 -0.00014 -0.00011 0.00020 0.00007 0.00000 -0.00001 0.00008 -0.00020 0.00011 -0.00017 -0.00007 0.00020 -0.00010 0.00017 -0.00004 0.00002 -0.00001 -0.00001 0.00006 0.00003 0.00023 0.00024 -0.00024 -0.00023 -0.00001 0.00000 -0.00001 0.00000 -0.00018 0.00012 -0.00017 0.00013 0.00002 0.00001 0.00001 0.00000 0.00017 -0.00011 0.00016 -0.00012 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00026 0.00015 0.00060 0.00066 -0.00056 -0.00022 0.00026 -0.00250 0.00022 0.00132 -0.00008 0.00150 0.00030 0.00030 0.00025 0.00005 0.00008 0.00036 0.00014 0.00015 0.00015 0.00014 0.00063 -0.00030 -0.00032 -0.00038 0.00019 0.00007 -0.00005 0.00045 -0.00041 -0.00026 -0.00059 0.00085 0.00017 0.00002 -0.00016 -0.00004 0.00025 -0.00019 0.00049 -0.00119 0.00070 -0.00009 0.00082 -0.00073 0.00070 0.00051 -0.00121 0.00096 -0.00110 0.00015 -0.00035 -0.00043 0.00046 0.00005 0.00013 0.00014 0.00142 -0.00380 0.00208 -0.00314 -0.00121 0.00373 -0.00187 0.00307 -0.00122 -0.00082 -0.00100 -0.00049 -0.00009 -0.00026 0.00183 0.00190 -0.00225 -0.00218 -0.00014 -0.00009 -0.00009 -0.00005 -0.00320 0.00232 -0.00325 0.00227 0.00029 0.00011 0.00034 0.00016 0.00309 -0.00210 0.00304 -0.00215 -0.00028 -0.00012 -0.00022 -0.00007 -0.00015 -0.00022 0.00003 -0.00005 0.00034 0.00013 0.00018 -0.00002 -0.00017 0.00003 -0.00009 0.00010 -0.00050 -0.00040 -0.00112 -0.00117 -0.00022 -0.00050 -0.00073 0.00114 -0.00019 -0.00057 0.00013 -0.00071 -0.00016 -0.00027 0.00001 0.00005 -0.00002 0.00023 -0.00010 -0.00014 -0.00009 0.00019 -0.00012 -0.00004 0.00016 -0.00012 -0.00003 0.00015 -0.00015 -0.00040 0.00056 0.00008 0.00050 -0.00058 0.00099 -0.00107 0.00010 0.00116 -0.00123 0.00009 0.00024 -0.00032 0.00008 -0.00029 -0.00020 0.00049 0.00002 0.00008 -0.00010 0.00005 -0.00085 0.00079 -0.00031 -0.00011 0.00035 0.00010 0.00004 -0.00006 0.00112 -0.00058 0.00124 -0.00045 -0.00110 0.00060 -0.00122 0.00048 0.00091 0.00105 0.00097 0.00104 0.00118 0.00111 0.00042 0.00046 -0.00022 -0.00017 0.00004 0.00022 -0.00021 -0.00002 -0.00150 0.00031 -0.00123 0.00058 0.00022 0.00009 -0.00008 -0.00021 0.00143 -0.00037 0.00122 -0.00058 -0.00017 -0.00005 0.00006 0.00018 -0.00019 -0.00023 -0.00006 -0.00011 0.00016 0.00019 0.00003 0.00006 0.00000 -0.00003 0.00005 0.00002 -0.00024 -0.00025 -0.00052 -0.00050 -0.00077 -0.00072 -0.00047 -0.00136 0.00003 0.00074 0.00005 0.00078 0.00013 0.00004 0.00026 0.00010 0.00006 0.00059 0.00004 0.00001 0.00005 0.00032 0.00050 -0.00034 -0.00017 -0.00046 0.00020 0.00027 -0.00020 0.00005 0.00015 -0.00017 -0.00009 0.00027 0.00116 -0.00105 -0.00005 0.00113 -0.00098 -0.00010 0.00073 -0.00151 0.00079 -0.00038 0.00062 -0.00024 0.00072 0.00059 -0.00131 0.00101 -0.00195 0.00094 -0.00066 -0.00054 0.00081 0.00015 0.00017 0.00008 0.00255 -0.00438 0.00332 -0.00360 -0.00232 0.00432 -0.00310 0.00355 -0.00031 0.00023 -0.00002 0.00055 0.00109 0.00084 0.00225 0.00236 -0.00246 -0.00235 -0.00010 0.00013 -0.00030 -0.00007 -0.00470 0.00264 -0.00448 0.00285 0.00050 0.00020 0.00026 -0.00005 0.00451 -0.00248 0.00425 -0.00273 -0.00045 -0.00017 -0.00016 0.00011 -0.00034 -0.00045 -0.00003 -0.00015 0.00049 0.00032 0.00021 0.00004 -0.00016 0.00001 -0.00004 0.00012 2.36794 2.36978 2.43702 2.43610 2.69600 2.69198 2.77057 2.81742 2.67670 2.83767 2.64400 2.83902 2.65113 2.67667 2.06523 2.67405 2.06687 2.67365 2.06569 2.08140 2.08147 2.08667 1.95915 2.16136 2.16268 2.17182 2.05725 2.05411 1.89353 2.12455 2.26511 1.89216 2.12381 2.26722 2.18649 2.25734 1.83934 2.18987 2.25271 1.84059 2.02453 2.14403 2.11462 2.05628 2.10876 2.11815 2.06513 2.06598 2.15208 2.08513 2.12525 2.07281 1.89747 1.90180 1.93701 1.92769 1.90086 1.89919 3.13109 -0.00539 -0.00832 3.13838 -3.13135 0.00517 0.00807 -3.13860 2.65861 0.55671 -1.53428 -0.48056 -2.58246 1.60974 -3.14090 0.00042 0.00079 -3.14108 -0.00036 3.13950 -3.13999 -0.00012 -3.13280 0.00339 0.00661 -3.14038 -0.00107 3.14018 -3.14023 0.00102 3.13346 -0.00281 -0.00622 3.14069 0.00119 -3.14014 3.14065 -0.00068 -3.14066 0.00123 0.00127 -3.14003 -0.00103 3.14075 3.14030 -0.00110 -3.14148 -0.00008 -0.00019 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000489 0.000142 0.007990 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.956483e-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 1 2 3 4 5 5 5 6 7 7 7 8 8 11 11 12 12 13 14 15 15 15 9 10 6 6 9 10 15 13 8 9 11 10 12 13 16 14 17 14 18 19 20 21 1.2532 1.2542 1.2899 1.2894 1.4271 1.4249 1.4664 1.4916 1.4164 1.5012 1.3991 1.5019 1.4028 1.4164 1.0927 1.415 1.0937 1.4145 1.0931 1.1014 1.1014 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 10 3 3 4 8 8 9 7 7 10 1 1 5 2 2 5 7 7 13 8 8 14 6 6 11 12 12 13 5 5 5 19 19 20 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 15 15 15 10 15 15 4 13 13 9 11 11 10 12 12 5 7 7 5 8 8 13 16 16 14 17 17 11 14 14 13 18 18 19 20 21 20 21 21 112.222 123.8559 123.922 124.4624 117.8605 117.6764 108.5024 121.7249 129.7725 108.4225 121.6905 129.8868 125.2104 129.396 105.3894 125.4057 129.1267 105.4636 115.9556 122.9307 121.1137 117.8376 120.7875 121.3749 118.2815 118.3385 123.38 119.4113 121.8793 118.7095 108.7549 108.9964 110.9362 110.4402 108.9015 108.8109 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 16 16 8 8 17 17 6 6 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 15 15 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 7 1 7 2 8 2 8 19 20 21 19 20 21 11 14 11 14 10 12 10 12 1 5 1 5 13 16 13 16 2 5 2 5 14 17 14 17 6 14 6 14 13 18 13 18 12 18 12 179.2526 -0.0576 -0.6673 180.0225 -179.2801 0.0487 0.6397 -180.0314 152.3449 31.8842 -87.9064 -27.5658 -148.0265 92.1829 -180.0892 -0.1115 0.1865 -179.8358 -0.0151 179.8728 -179.8909 -0.003 -179.2272 0.0434 0.6353 -180.094 -0.0901 179.9081 -179.9368 0.0613 179.2758 -0.0191 -0.6 180.1052 0.094 -179.9068 179.9555 -0.0453 -179.9271 0.0964 0.0746 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AuxInfo=1/0/N:15,14,12,11,13,8,7,10,9,5,6,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:21O1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s7;s8;s6s11;s12s13;s5;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711283 0.000000 6.840201 7.318356 0.000000 5.529680 7.487955 2.282241 0.000000 2.381030 2.382025 7.028074 6.461892 0.000000 5.635537 6.716201 1.289890 1.289394 6.074047 0.000000 2.492439 3.588897 4.771575 4.159884 2.329659 3.754468 0.000000 3.589510 2.491197 4.981086 4.997519 2.329676 4.256239 1.416435 0.000000 1.253186 3.568428 6.212497 5.295241 1.427071 5.115597 1.501236 2.368460 0.000000 3.566164 1.254168 6.482480 6.392940 1.424912 5.735597 2.367843 1.501929 2.367488 0.000000 3.193488 4.877846 3.653671 2.763648 3.702619 2.496653 1.399120 2.459270 2.626534 3.706533 0.000000 4.881974 3.194660 4.182673 4.823824 3.706451 3.797040 2.462107 1.402847 3.710283 2.631742 2.889111 0.000000 4.572967 5.231286 2.384761 2.382054 4.657352 1.491636 2.387146 2.764723 3.843083 4.245764 1.416412 2.443128 0.000000 5.277852 4.580811 2.767851 3.650429 4.689436 2.495784 2.808076 2.413309 4.286981 3.865092 2.492336 1.414993 1.414519 0.000000 2.972915 2.976250 8.487961 7.817191 1.466374 7.507497 3.753030 3.753386 2.553118 2.552003 5.084890 5.089243 6.111422 6.142373 0.000000 3.088975 5.781933 3.994705 2.440798 4.267921 2.714268 2.194050 3.463988 2.963025 4.559847 1.092733 3.981646 2.190859 3.477692 5.516095 0.000000 5.765104 3.050317 4.853108 5.799399 4.239950 4.686554 3.453520 2.175974 4.541356 2.933549 3.982703 1.093708 3.445120 2.193140 5.485548 5.075302 0.000000 6.361917 5.368259 2.399742 3.951551 5.735428 2.671237 3.900013 3.422264 5.379894 4.806738 3.460972 2.197906 2.163608 1.093091 7.174516 4.350257 2.561718 0.000000 3.959352 2.644309 8.976924 8.516113 2.098088 8.088301 4.383951 4.074807 3.394525 2.672319 5.761181 5.281927 6.643312 6.474384 1.101429 6.308425 5.482239 7.443861 0.000000 2.678197 3.940222 8.833744 7.923628 2.101167 7.767920 4.084776 4.380914 2.693907 3.381828 5.291934 5.758425 6.457016 6.677681 1.101442 5.537053 6.266563 7.741144 1.809326 0.000000 3.366795 3.423547 8.938147 8.240617 2.127479 7.956105 4.261414 4.274632 3.071210 3.099828 5.551375 5.575816 6.581477 6.620122 1.104049 5.943507 5.946013 7.640448 1.794413 1.793409 0.000000 1.3685134 0.3573750 0.2838886 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4747 LenP2D= 16568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -755.563729418286 -754.902846542657 0.660882875630 -753.783355283690 1.119491258966 -755.721346206494 -1.937990922804 -755.929555617198 -0.208209410704 -755.838192716873 0.091362900325 -755.954582487678 -0.116389770805 -755.966080291180 -0.011497803501 -755.966821776882 -0.000741485703 -755.967107357043 -0.000285580160 -755.967124186240 -0.000016829197 -755.967126285164 -0.000002098924 -755.967153043014 -0.000026757850 -755.967152114386 0.000000928627 -755.967153463070 -0.000001348684 -755.967153449830 0.000000013240 -755.967153460625 -0.000000010795 -755.967153475688 -0.000000015063 -755.967153476317 -0.000000000629 -755.967153476360 -0.000000000043 -755.967153476382 -0.000000000021 -755.967153476395 -0.000000000013 -755.967153476 22 7.540173120645e+02 -3.655517663322e+03 1.201750722733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46331581e+00 6.36547091e-01 1.44706187e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.018590234 -0.059801051 0.000287252 -0.044951628 0.044438790 0.000260839 0.029955083 0.041598632 -0.000022260 0.004220850 -0.050838624 0.000000884 -0.040368272 -0.008654406 0.005734329 0.006660051 -0.001387702 0.000034930 0.013091965 0.006770587 -0.000072751 0.007977894 0.002117033 -0.000091203 0.029015277 0.017073483 -0.000283191 0.032494933 -0.003607139 -0.000151950 0.000711511 -0.017209240 -0.000036513 0.003175687 0.007825070 -0.000008064 -0.028285392 0.016754525 0.000005284 0.009577044 0.010915609 -0.000005959 -0.004836895 -0.002228515 -0.005978878 0.005110742 -0.005210814 0.000006019 -0.002698946 0.006138924 0.000002206 0.007651857 -0.002401234 0.000007003 -0.001820657 0.004006319 0.002582417 -0.000347014 -0.004229454 0.002891349 -0.007743854 -0.002070794 -0.005161742 0.059801051 0.017570074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.989393455143 -755.989980826148 -0.000587371006 -755.989968731381 0.000012094767 -755.989990135078 -0.000021403697 -755.989990637443 -0.000000502365 -755.990007381910 -0.000016744467 -755.990000373643 0.000007008267 -755.990007418154 -0.000007044511 -755.990007716521 -0.000000298367 -755.990007765211 -0.000000048690 -755.990007774156 -0.000000008945 -755.990007774472 -0.000000000317 -755.990007774547 -0.000000000074 -755.990007774537 0.000000000009 -755.990007774552 -0.000000000015 -755.990007775 15 7.527031874636e+02 -3.612229086045e+03 1.181009252036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.822148 -18.821996 -18.793873 -18.793382 -14.232698 -14.083289 -10.051821 -10.051417 -10.007789 -9.974862 -9.973509 -9.971934 -9.970639 -9.968576 -9.954831 -1.131762 -1.010905 -0.993226 -0.977012 -0.911368 -0.850826 -0.784969 -0.748519 -0.709694 -0.665305 -0.635745 -0.606225 -0.571924 -0.546054 -0.507109 -0.494127 -0.490443 -0.479260 -0.463857 -0.455799 -0.443792 -0.434799 -0.424281 -0.408474 -0.402287 -0.392599 -0.380960 -0.377512 -0.367652 -0.366130 -0.292542 -0.289900 -0.284754 -0.277996 -0.268158 -0.263739 -0.259470 -0.247336 -0.167074 -0.137743 -0.101337 -0.039264 -0.009836 0.031699 0.068965 0.071611 0.074621 0.084805 0.102107 0.111780 0.119864 0.125958 0.141371 0.143985 0.155275 0.156490 0.166958 0.185933 0.189675 0.197652 0.228162 0.230009 0.232717 0.241805 0.258722 0.266759 0.272350 0.273653 0.278834 0.284654 0.293833 0.314789 0.322087 0.336301 0.338569 0.348139 0.353149 0.372772 0.381835 0.383682 0.405042 0.418492 0.420673 0.432143 0.448896 0.489439 0.494461 0.498926 0.512883 0.517567 0.531116 0.549761 0.572742 0.585884 0.594498 0.616307 0.649847 0.659348 0.667523 0.696042 0.708697 0.730942 0.742763 0.760114 0.764878 0.782335 0.812698 0.825297 0.856517 0.864436 0.882458 0.894169 0.925657 0.956217 0.978804 0.995765 1.005420 1.041298 1.062233 1.083168 1.090460 1.139843 1.166109 1.184089 1.282197 1.355243 1.381836 1.391452 1.530618 1.642297 1.690940 1.749610 22.201237 22.446232 22.510258 22.518169 22.525814 22.545657 22.634143 22.674885 22.743471 31.323064 31.453207 41.427440 41.504365 41.521639 41.545709 29.116603 29.116706 29.117004 29.116950 22.046728 22.044698 15.955652 15.955800 15.954825 15.951225 15.950783 15.953438 15.954516 15.954455 15.957435 2.500349 2.390457 2.666604 2.819314 2.183759 1.607870 1.778466 1.676669 1.732672 1.867070 2.015867 1.670366 1.727052 1.583798 2.286197 1.550966 1.697220 1.707383 1.169128 2.310646 1.268757 1.773644 2.075685 1.963053 1.059114 2.096508 1.583209 1.476013 1.577483 1.319343 1.889769 1.599961 1.880998 2.382448 2.261835 1.997722 2.591896 2.465486 2.267569 2.191203 1.710414 2.002187 2.205162 2.824032 1.855851 1.959940 1.534860 1.662787 1.675724 1.730585 1.561820 1.726398 1.913595 1.788203 1.659174 1.433269 2.083850 2.423430 1.440524 1.530394 2.404264 1.288787 2.015583 2.114071 1.662640 1.308714 1.489926 1.306488 1.410871 1.443857 2.146606 2.279153 2.240707 1.664132 1.927250 1.953087 1.540098 2.528481 2.132784 1.544499 2.109122 2.014515 1.733313 2.549744 2.264322 2.159685 1.671782 2.462478 2.893081 2.019689 2.809087 2.448570 3.170205 2.348939 2.352734 2.336467 2.276668 2.615791 2.756405 2.496866 2.418623 2.470152 2.242861 2.496844 2.634734 2.469854 2.383215 2.574167 2.762342 3.001474 2.661922 2.774247 2.737775 3.025988 2.735617 2.913468 2.764357 2.774364 2.902149 2.721550 2.813215 2.951228 2.751458 2.727872 2.833474 4.015732 3.760002 3.083686 4.832909 5.164767 5.223169 5.336839 57.411419 57.407253 57.409812 57.393929 57.399954 57.402024 57.396350 57.397607 57.388541 80.066864 80.075026 105.851635 105.843157 105.841784 105.837999 7.527031874636D+02 PT842.900S 2017-06-20T03:12:07.000+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 O O O O N N C C C C C C C C C H H H H H H -0.171694 -0.171175 -0.190311 -0.185076 -0.158185 0.025394 0.194761 0.169611 0.105372 0.101445 -0.509897 -0.333831 0.424797 -0.377372 -0.611975 0.325855 0.285424 0.298162 0.261398 0.261630 0.255666 0.00000 -14.08329 -10.05182 -10.05142 -10.00779 -9.97486 -9.97351 -9.97193 -9.97064 -9.96858 -9.95483 -1.13176 -1.01091 -0.99323 -0.97701 -0.91137 -0.85083 -0.78497 -0.74852 -0.70969 -0.66530 -0.63575 -0.60623 -0.57192 -0.54605 -0.50711 -0.49413 -0.49044 -0.47926 -0.46386 -0.45580 -0.44379 -0.43480 -0.42428 -0.40847 -0.40229 -0.39260 -0.38096 -0.37751 -0.36765 -0.36613 -0.29254 -0.28990 -0.28475 -0.27800 -0.26816 -0.26374 -0.25947 -0.24734 -0.16707 -0.13774 -0.10134 -0.03926 -0.00984 0.03170 0.06896 0.07161 0.07462 0.08481 0.10211 0.11178 0.11986 0.12596 0.14137 0.14399 0.15528 0.15649 0.16696 0.18593 0.18967 0.19765 0.22816 0.23001 0.23272 0.24180 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85910 0.98080 0.85879 1.32373 1.04984 0.98920 0.43212 0.20757 0.35463 1.13256 0.85911 0.98065 0.85673 1.24008 1.13224 0.99090 0.35790 0.28405 0.35617 1.13277 0.85880 0.99308 0.92998 1.14804 1.10043 1.03443 0.32653 0.30343 0.36623 1.13277 0.85880 0.99370 0.92990 1.35683 0.89307 1.03203 0.43758 0.18875 0.36432 1.15925 0.83098 0.82893 0.70363 0.97360 0.97035 1.12756 0.11279 0.06734 0.43863 1.15966 0.83046 0.89441 0.64978 0.99921 0.94714 0.96154 0.16884 0.05608 0.31117 1.17431 0.81376 0.75005 0.50657 0.92299 0.91375 0.78723 -0.08851 -0.24373 0.23050 1.17434 0.81375 0.75491 0.50435 0.91000 0.93317 0.76925 -0.03456 -0.24647 0.22050 1.17453 0.81391 0.79222 0.22260 0.88292 0.86762 0.73958 0.16579 0.06905 0.16443 1.17453 0.81392 0.79231 0.21884 0.91088 0.84003 0.73994 0.13768 0.09980 0.16557 1.17436 0.81394 0.75464 0.60005 0.91605 0.97398 0.72776 0.15879 0.18535 0.18385 1.17438 0.81401 0.75418 0.57685 0.91042 0.96468 0.73734 0.05049 0.14889 0.20824 1.17443 0.81397 0.77136 0.35980 0.78438 0.94554 0.83213 -0.07469 -0.25565 0.22780 1.17440 0.81404 0.75812 0.57380 0.95343 0.92417 0.72787 0.13467 0.09496 0.20915 1.17422 0.81442 0.73583 0.69984 0.75617 0.97459 0.96974 0.07479 0.18196 0.21619 0.50076 0.17906 0.50853 0.21008 0.50429 0.19780 0.50565 0.23434 0.50590 0.23399 0.50830 0.23779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C H H H H H H -0.188350 -0.190388 -0.193715 -0.187754 -0.213050 0.021700 0.233096 0.200755 0.107363 0.106493 -0.488754 -0.339485 0.420923 -0.364606 -0.597754 0.320179 0.281397 0.297907 0.260017 0.260112 0.253914 0.00000 -1.14805203e+00 6.69788038e-01 -9.84583986e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9181 1.7024 -0.0250 3.3785 -98.3380 -94.1372 -83.3729 9.1238 0.0534 -0.0033 -6.3886 -2.1879 8.5765 9.1238 0.0534 -0.0033 -127.9117 31.7177 -0.8916 34.4518 -17.5064 0.0844 3.8388 -2.7832 0.6185 -0.1304 -3660.6718 -996.4216 -86.0981 123.3218 -1.4855 0.4027 -2.0832 3.2964 0.4448 -833.7023 -553.8636 -173.4577 1.3178 -3.1303 -9.9464 0 -755.9900078 3.933E-9 2.863E-4 -4.7497869,-1.6266167,6.3764036,6.7832913,0.0397059,-0.0024324 C01 [X(C9H6N2O4)] -1.148052 0.669788 -0.0098458 @ 0.000193715 0.000068708 -0.000286213 0.000193179 0.000057627 -0.000268869 -0.000326829 -0.000356587 0.000216990 -0.000090285 0.000479656 0.000221458 0.000266180 0.000148353 -0.000360761 0.000273202 -0.000086222 -0.000623403 0.000193787 -0.000149032 -0.000268675 0.000268390 0.000012876 -0.000239859 -0.000780186 -0.000122058 0.000816465 -0.000734911 -0.000298370 0.000782660 0.000135419 0.000387671 -0.000016686 -0.000014296 0.000308948 -0.000048160 0.000465903 -0.000345481 0.000189392 -0.000055941 -0.000189987 0.000054282 0.000223880 0.000040738 -0.000111385 -0.000110202 -0.000157014 -0.000004844 0.000026097 0.000056163 -0.000007552 -0.000112267 0.000167032 -0.000001189 0.000061270 0.000062582 0.000019153 0.000060392 -0.000029558 0.000039222 -0.000136496 -0.000056044 -0.000102026 200.1072999999999 AuxInfo=1/0/N:15,14,12,11,13,8,7,10,9,5,6,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:21O1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s7;s8;s6s11;s12s13;s5;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000092321 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,14,12,11,13,8,7,10,9,5,6,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:21O1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s7;s8;s6s11;s12s13;s5;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19211.inp" -scrdir="/scratch/" chk=000092321-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 000092321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000817 0.000287 0.078434 0.018596 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.299643e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.5266711292 162 384 162 53 53 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 21 21 21 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 0 200.1072999999999 AuxInfo=1/0/N:15,14,12,11,13,8,7,10,9,5,6,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:21O1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s7;s8;s6s11;s12s13;s5;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711283 0.000000 6.840201 7.318356 0.000000 5.529680 7.487955 2.282241 0.000000 2.381030 2.382024 7.028074 6.461892 0.000000 5.635537 6.716201 1.289890 1.289394 6.074048 0.000000 2.492439 3.588897 4.771574 4.159883 2.329660 3.754468 0.000000 3.589509 2.491197 4.981086 4.997518 2.329675 4.256239 1.416434 0.000000 1.253185 3.568428 6.212497 5.295241 1.427072 5.115597 1.501236 2.368460 0.000000 3.566164 1.254167 6.482480 6.392940 1.424912 5.735597 2.367843 1.501929 2.367488 0.000000 3.193488 4.877846 3.653671 2.763647 3.702619 2.496653 1.399120 2.459270 2.626534 3.706534 0.000000 4.881973 3.194660 4.182672 4.823823 3.706451 3.797040 2.462107 1.402847 3.710283 2.631742 2.889111 0.000000 4.572967 5.231286 2.384760 2.382054 4.657352 1.491636 2.387146 2.764724 3.843084 4.245764 1.416413 2.443127 0.000000 5.277852 4.580810 2.767850 3.650429 4.689436 2.495784 2.808075 2.413309 4.286981 3.865092 2.492336 1.414992 1.414518 0.000000 2.972914 2.976250 8.487961 7.817191 1.466374 7.507497 3.753030 3.753386 2.553118 2.552004 5.084891 5.089244 6.111423 6.142373 0.000000 3.088975 5.781932 3.994705 2.440798 4.267921 2.714268 2.194050 3.463987 2.963025 4.559846 1.092732 3.981645 2.190859 3.477691 5.516095 0.000000 5.765103 3.050317 4.853108 5.799399 4.239949 4.686554 3.453519 2.175974 4.541356 2.933548 3.982704 1.093708 3.445120 2.193140 5.485548 5.075301 0.000000 6.361916 5.368259 2.399742 3.951551 5.735428 2.671237 3.900013 3.422265 5.379895 4.806738 3.460972 2.197906 2.163608 1.093092 7.174517 4.350257 2.561718 0.000000 3.959351 2.644308 8.976923 8.516112 2.098087 8.088301 4.383951 4.074806 3.394525 2.672319 5.761181 5.281927 6.643312 6.474383 1.101429 6.308424 5.482238 7.443860 0.000000 2.678197 3.940221 8.833744 7.923628 2.101167 7.767920 4.084777 4.380913 2.693907 3.381828 5.291935 5.758425 6.457016 6.677681 1.101442 5.537053 6.266563 7.741144 1.809326 0.000000 3.366794 3.423547 8.938147 8.240616 2.127479 7.956105 4.261415 4.274632 3.071210 3.099828 5.551375 5.575816 6.581477 6.620122 1.104049 5.943507 5.946013 7.640449 1.794414 1.793409 0.000000 C9H6N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,14,12,11,13,8,7,10,9,5,6,2,1,3,4/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:21O1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s7;s8;s6s11;s12s13;s5;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3685137 0.3573750 0.2838886 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= 5253 NPrTT= 27828 LenC2= 4747 LenP2D= 16568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -755.559230521017 -754.759601026811 0.799629494205 -753.630849397296 1.128751629516 -755.694915669827 -2.064066272532 -755.967788114383 -0.272872444556 -755.916852355588 0.050935758795 -755.965514918459 -0.048662562871 -755.989353937132 -0.023839018673 -755.989866981654 -0.000513044522 -755.989949156534 -0.000082174880 -755.989979469449 -0.000030312915 -755.989982152403 -0.000002682954 -755.989983346017 -0.000001193614 -755.990007217616 -0.000023871599 -755.990007096927 0.000000120689 -755.990007294058 -0.000000197131 -755.990007266922 0.000000027136 -755.990007391375 -0.000000124453 -755.990007394466 -0.000000003091 -755.990007394843 -0.000000000377 -755.990007394886 -0.000000000043 -755.990007394891 -0.000000000005 -755.990007395 22 7.527031936870e+02 -3.612229156351e+03 1.181009284140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.75D-15 1.52D-09 XBig12= 6.04D+02 1.33D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 5.19D+02 4.15D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 1.35D+00 1.71D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 1.84D-03 4.70D-03. 58 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 3.23D-07 5.27D-05. 19 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 4.08D-11 6.06D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 7.92D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 331 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.310 0.284 145.934 0.976 -0.205 51.332 361.709 8.219 442.432 1.646 -0.391 77.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853S 2017-06-20T03:15:47.000+02:00 -18.82215 -18.82200 -18.79387 -18.79338 -14.23270 -14.08329 -10.05182 -10.05142 -10.00779 -9.97486 -9.97351 -9.97193 -9.97064 -9.96858 -9.95483 -1.13176 -1.01091 -0.99323 -0.97701 -0.91137 -0.85082 -0.78497 -0.74852 -0.70969 -0.66530 -0.63575 -0.60623 -0.57192 -0.54605 -0.50711 -0.49413 -0.49044 -0.47926 -0.46386 -0.45580 -0.44379 -0.43480 -0.42428 -0.40847 -0.40229 -0.39260 -0.38096 -0.37751 -0.36765 -0.36613 -0.29254 -0.28990 -0.28475 -0.27800 -0.26816 -0.26374 -0.25947 -0.24734 -0.16707 -0.13774 -0.10134 -0.03926 -0.00984 0.03170 0.06896 0.07161 0.07462 0.08480 0.10211 0.11178 0.11986 0.12596 0.14137 0.14399 0.15528 0.15649 0.16696 0.18593 0.18967 0.19765 0.22816 0.23001 0.23272 0.24180 0.25872 0.26676 0.27235 0.27365 0.27883 0.28465 0.29383 0.31479 0.32209 0.33630 0.33857 0.34814 0.35315 0.37277 0.38184 0.38369 0.40504 0.41849 0.42067 0.43214 0.44890 0.48944 0.49446 0.49892 0.51288 0.51757 0.53112 0.54976 0.57274 0.58588 0.59450 0.61631 0.64984 0.65935 0.66752 0.69604 0.70870 0.73094 0.74276 0.76012 0.76488 0.78234 0.81270 0.82530 0.85652 0.86443 0.88246 0.89417 0.92566 0.95622 0.97880 0.99577 1.00542 1.04130 1.06223 1.08317 1.09046 1.13984 1.16611 1.18409 1.28219 1.35524 1.38184 1.39145 1.53062 1.64229 1.69093 1.74961 22.20124 22.44623 22.51026 22.51817 22.52581 22.54566 22.63414 22.67489 22.74347 31.32306 31.45321 41.42744 41.50436 41.52164 41.54571 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 O O O O N N C C C C C C C C C H H H H H H -0.188356 -0.190384 -0.193716 -0.187755 -0.213061 0.021699 0.233136 0.200726 0.107382 0.106492 -0.488751 -0.339484 0.420909 -0.364603 -0.597749 0.320172 0.281394 0.297907 0.260017 0.260111 0.253913 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 O O O O N N C C C C C C C C C -0.188356 -0.190384 -0.193716 -0.187755 -0.213061 0.021699 0.233136 0.200726 0.107382 0.106492 -0.168579 -0.058090 0.420909 -0.066696 0.176291 0.00000 1.13914889e+00 6.84813478e-01 9.93533490e-03 1.91309706e+02 2.84315487e-01 1.45934278e+02 9.76489702e-01 -2.05437279e-01 5.13321304e+01 -59.1634 -0.0011 -0.0007 -0.0005 2.8696 8.0416 10.2533 54.0429 72.4955 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 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 -59.1311 54.0326 72.4948 124.2530 146.8315 157.7257 205.4965 256.6848 265.8851 286.7078 291.0244 369.3190 420.0167 477.4486 495.2680 503.1998 582.8730 589.8896 636.4917 691.2956 695.5846 702.3435 740.1946 768.7753 788.7371 880.1130 881.9967 956.5750 962.4702 992.3939 1004.9210 1050.1098 1099.8919 1126.3407 1162.3760 1193.9040 1214.5523 1229.1112 1252.8731 1345.0175 1371.0542 1428.6264 1433.2304 1438.0107 1454.0321 1466.5808 1487.4149 1615.0305 1622.7363 1633.1911 1682.9868 3004.8343 3097.6190 3129.1594 3168.4661 3187.2292 3189.1152 1.0177 14.7727 6.3005 4.8881 9.2796 7.1866 6.1325 3.6124 7.3207 11.4069 5.8692 8.9279 3.0900 6.8309 9.7660 5.8319 7.3280 9.6691 6.6588 8.0672 4.4104 6.8296 9.5492 8.8565 5.2308 1.5221 4.6556 1.4744 4.9284 2.9403 1.3726 2.1948 2.2667 1.3214 1.8823 5.2632 10.1033 2.3428 1.4212 6.5836 10.3475 1.4445 5.7108 2.9904 3.0688 1.1188 1.0498 9.0013 8.4397 11.5280 11.6544 1.0344 1.0998 1.1029 1.0908 1.0940 1.0959 0.0021 0.0254 0.0195 0.0445 0.1179 0.1053 0.1526 0.1402 0.3049 0.5525 0.2929 0.7175 0.3212 0.9174 1.4114 0.8700 1.4668 1.9823 1.5894 2.2714 1.2573 1.9849 3.0825 3.0840 1.9173 0.6946 2.1338 0.7949 2.6899 1.7061 0.8167 1.4260 1.6156 0.9877 1.4984 4.4202 8.7810 2.0853 1.3144 7.0173 11.4603 1.7371 6.9116 3.6434 3.8226 1.4177 1.3684 13.8330 13.0940 18.1166 19.4492 5.5025 6.2175 6.3625 6.4519 6.5479 6.5670 0.0957 0.0074 0.4114 11.9967 2.2560 3.8624 0.9028 4.6024 0.3884 3.6399 0.1066 20.7140 1.5775 0.3729 3.1685 2.4566 6.4363 6.2355 0.1258 16.0906 48.4358 0.2866 5.5122 19.2326 0.1061 26.8387 1.9061 18.2754 19.2112 80.0739 0.5132 50.8768 17.5979 6.1756 4.4960 128.1759 155.2672 38.0858 1.2809 177.1351 90.3722 59.5593 20.1961 25.7029 5.9755 19.0612 12.6810 6.7966 65.9674 411.1418 44.4554 25.6890 12.9334 0.9910 1.6018 6.4589 3.7846 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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