Gaussian 09 GINC-KIMIK2022 CBGUSER 000186378 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30302.inp" -scrdir="/scratch/" chk=000186378.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 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 (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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 21 4 4 5 9 6 7 10 8 11 12 13 14 15 16 17 18 19 20 1.4241 0.9819 1.2009 1.3392 1.5082 1.4879 1.5439 1.5258 1.1301 1.5242 1.1107 1.1093 1.0961 1.0965 1.1016 1.0963 1.0958 1.0974 1.1115 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 2 3 3 3 6 6 7 5 5 5 8 8 11 5 5 5 13 13 14 6 6 6 16 16 17 1 1 1 3 3 19 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 21 5 9 9 3 6 7 10 7 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 111.5475 123.7399 115.622 120.6198 118.7217 110.2326 111.6486 105.6737 113.0466 107.4697 108.3937 114.9755 108.8109 108.0351 109.4257 109.5571 105.6163 110.7473 112.7163 111.7065 107.1283 107.5151 106.7433 111.8692 111.714 110.7853 108.0545 107.1938 106.9838 109.7414 103.3509 109.8971 111.0703 110.6687 111.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 5 5 5 11 11 11 12 12 12 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 19 20 2 2 6 7 10 6 7 10 1 19 20 1 19 20 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 63.6945 -177.7675 -58.223 0.661 179.1105 -85.1817 148.2931 30.6494 96.4428 -30.0824 -147.7262 -95.5874 150.7611 25.8682 82.9144 -30.7371 -155.6299 -62.2283 60.8826 175.0868 63.5097 -173.3794 -59.1752 -176.9269 -53.816 60.3882 -161.2648 78.7347 -41.4507 73.7609 -46.2396 -166.425 -45.2696 -165.2701 74.5445 -54.815 66.4703 -174.3563 -177.5971 -56.3118 62.8616 67.0496 -171.6651 -52.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 3081 NPrTT= 15450 LenC2= 3006 LenP2D= 10895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.24D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00266 0.00377 0.00437 0.00567 0.00748 0.01297 0.03319 0.03500 0.03861 0.04688 0.04805 0.05406 0.05429 0.05643 0.05777 0.06159 0.06708 0.07727 0.08727 0.12108 0.12508 0.14199 0.15720 0.15939 0.16000 0.16002 0.16020 0.16080 0.16272 0.18257 0.18620 0.21876 0.22338 0.24664 0.25531 0.27998 0.29443 0.30138 0.30753 0.31860 0.32489 0.32564 0.32643 0.32788 0.33382 0.33641 0.33977 0.34025 0.34099 0.34150 0.34337 0.35832 0.42525 0.51353 0.58422 0.73299 RFO step: Lambda=-2.77963964D-06. 1 2 3 0.00159701 0.00000214 0.00000000 0.00000221 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.76257 1.87304 2.43021 2.63395 2.82926 2.77272 2.94517 2.91171 2.09673 2.91636 2.08875 2.09386 2.08717 2.08646 2.08351 2.08924 2.08964 2.08752 2.07480 2.08923 1.90114 2.12450 1.96397 2.19059 2.00199 1.92870 1.95268 1.82304 1.98185 1.86204 1.90623 2.00846 1.88835 1.86669 1.91544 1.91587 1.86308 1.89466 1.96502 1.94468 1.87582 1.89802 1.88348 1.95928 1.94240 1.92408 1.88980 1.87241 1.87239 1.98000 1.82402 1.94777 1.91987 1.85899 1.93462 1.19335 -2.99853 -0.90669 0.02563 3.07487 -1.37407 2.68235 0.62245 1.87236 -0.35441 -2.41431 -1.63898 2.60837 0.51065 1.40610 -0.62973 -2.72745 -1.07549 1.07342 3.07466 1.13514 -2.99913 -0.99789 -3.04724 -0.89833 1.10291 -2.96044 1.24816 -0.87077 1.12477 -0.94981 -3.06875 -0.95088 -3.02545 1.13880 -1.06864 1.05275 3.12818 3.08014 -1.08166 0.99378 1.03770 -3.12410 -1.04866 0.00000 0.00014 -0.00002 0.00050 0.00006 0.00001 0.00005 -0.00003 -0.00014 0.00002 0.00000 0.00002 0.00005 0.00006 0.00005 0.00006 0.00008 0.00007 -0.00005 0.00002 0.00004 0.00003 0.00006 -0.00009 0.00116 0.00001 -0.00008 0.00001 0.00008 -0.00003 0.00000 0.00007 -0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00006 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00011 0.00009 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00009 -0.00008 0.00018 0.00007 -0.00022 -0.00013 0.00024 0.00003 0.00001 0.00018 -0.00001 -0.00007 -0.00004 0.00004 -0.00001 -0.00002 -0.00008 -0.00003 -0.00006 0.00000 0.00009 0.00047 -0.00004 -0.00055 0.00133 0.00015 -0.00047 -0.00018 -0.00009 0.00054 0.00009 0.00026 0.00020 -0.00024 -0.00005 -0.00016 -0.00004 0.00009 0.00005 -0.00002 0.00004 -0.00013 -0.00003 -0.00002 0.00002 0.00020 -0.00002 -0.00014 -0.00004 0.00006 -0.00014 0.00055 -0.00032 -0.00011 -0.00006 -0.00052 -0.00098 -0.00083 0.00285 0.00154 -0.00090 -0.00054 -0.00030 0.00057 0.00093 0.00117 -0.00030 0.00005 0.00036 -0.00163 -0.00127 -0.00097 -0.00117 -0.00089 -0.00096 -0.00176 -0.00148 -0.00154 -0.00133 -0.00105 -0.00112 0.00099 0.00085 0.00086 0.00125 0.00111 0.00112 0.00055 0.00042 0.00043 0.00133 0.00130 0.00139 0.00092 0.00088 0.00097 0.00108 0.00105 0.00114 -0.00018 0.00028 -0.00070 0.00032 0.00054 0.00026 -0.00026 -0.00018 -0.00041 -0.00018 0.00004 0.00015 0.00019 0.00010 0.00014 0.00017 0.00034 0.00021 -0.00010 0.00004 -0.00001 -0.00056 0.00034 0.00030 0.00142 -0.00021 0.00032 0.00009 0.00061 -0.00087 -0.00005 0.00001 -0.00029 0.00028 0.00022 0.00002 -0.00027 -0.00042 0.00026 -0.00005 0.00003 0.00034 -0.00015 0.00011 0.00001 -0.00041 0.00003 0.00036 -0.00010 0.00012 0.00056 -0.00051 0.00013 -0.00029 0.00001 0.00096 0.00154 0.00161 -0.00052 0.00043 -0.00070 -0.00159 -0.00175 -0.00178 -0.00267 -0.00284 0.00016 -0.00070 -0.00060 0.00111 0.00025 0.00034 -0.00015 -0.00008 -0.00039 0.00059 0.00066 0.00035 0.00031 0.00038 0.00007 -0.00083 -0.00075 -0.00071 -0.00130 -0.00122 -0.00118 -0.00056 -0.00048 -0.00043 -0.00245 -0.00233 -0.00271 -0.00224 -0.00212 -0.00250 -0.00206 -0.00193 -0.00231 -0.00010 0.00020 -0.00052 0.00039 0.00031 0.00012 -0.00002 -0.00015 -0.00040 -0.00001 0.00003 0.00008 0.00015 0.00014 0.00013 0.00014 0.00026 0.00018 -0.00015 0.00004 0.00008 -0.00009 0.00030 -0.00025 0.00275 -0.00006 -0.00016 -0.00008 0.00052 -0.00032 0.00004 0.00027 -0.00009 0.00004 0.00017 -0.00014 -0.00031 -0.00033 0.00031 -0.00007 0.00007 0.00021 -0.00017 0.00009 0.00003 -0.00021 0.00000 0.00022 -0.00014 0.00018 0.00042 0.00005 -0.00020 -0.00039 -0.00005 0.00043 0.00056 0.00078 0.00234 0.00197 -0.00161 -0.00213 -0.00205 -0.00122 -0.00174 -0.00166 -0.00014 -0.00065 -0.00025 -0.00052 -0.00102 -0.00062 -0.00132 -0.00097 -0.00135 -0.00116 -0.00082 -0.00120 -0.00102 -0.00067 -0.00105 0.00016 0.00010 0.00016 -0.00005 -0.00011 -0.00005 -0.00001 -0.00006 -0.00001 -0.00112 -0.00103 -0.00132 -0.00133 -0.00124 -0.00153 -0.00097 -0.00088 -0.00118 2.76247 1.87323 2.42970 2.63434 2.82958 2.77284 2.94515 2.91157 2.09633 2.91636 2.08879 2.09394 2.08732 2.08660 2.08364 2.08938 2.08990 2.08770 2.07465 2.08927 1.90122 2.12442 1.96427 2.19034 2.00474 1.92864 1.95253 1.82296 1.98237 1.86171 1.90627 2.00874 1.88825 1.86673 1.91561 1.91573 1.86277 1.89433 1.96532 1.94461 1.87588 1.89823 1.88330 1.95937 1.94243 1.92387 1.88980 1.87263 1.87225 1.98018 1.82444 1.94781 1.91967 1.85859 1.93457 1.19379 -2.99797 -0.90591 0.02796 3.07684 -1.37567 2.68022 0.62040 1.87114 -0.35615 -2.41597 -1.63913 2.60772 0.51040 1.40558 -0.63075 -2.72807 -1.07681 1.07245 3.07331 1.13398 -2.99995 -0.99909 -3.04825 -0.89900 1.10186 -2.96029 1.24827 -0.87061 1.12471 -0.94992 -3.06880 -0.95088 -3.02552 1.13879 -1.06976 1.05172 3.12687 3.07881 -1.08290 0.99225 1.03672 -3.12498 -1.04984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001163 0.000133 0.005792 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.415652e-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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 21 4 4 5 9 6 7 10 8 11 12 13 14 15 16 17 18 19 20 1.4619 0.9912 1.286 1.3938 1.4972 1.4673 1.5585 1.5408 1.1095 1.5433 1.1053 1.108 1.1045 1.1041 1.1025 1.1056 1.1058 1.1047 1.0979 1.1056 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 4 4 5 2 3 3 3 6 6 7 5 5 5 8 8 11 5 5 5 13 13 14 6 6 6 16 16 17 1 1 1 3 3 19 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 21 5 9 9 3 6 7 10 7 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 108.9272 121.7251 112.5274 125.5115 114.7057 110.5064 111.8804 104.4526 113.5517 106.6868 109.2189 115.0764 108.1942 106.9534 109.7464 109.7715 106.7464 108.556 112.5871 111.4217 107.4763 108.7487 107.9154 112.2584 111.2912 110.2416 108.2773 107.2809 107.2802 113.4458 104.5089 111.5988 110.0004 106.5121 110.8454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 21 21 21 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 5 5 5 11 11 11 12 12 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 19 20 2 2 6 7 10 6 7 10 1 19 20 1 19 20 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 68.3741 -171.8031 -51.9498 1.4682 176.1773 -78.7282 153.6873 35.664 107.2782 -20.3062 -138.3295 -93.9069 149.4485 29.2582 80.5636 -36.081 -156.2713 -61.621 61.5024 176.1648 65.039 -171.8376 -57.1751 -174.5938 -51.4704 63.1921 -169.6209 71.5146 -49.8915 64.4444 -54.4201 -175.8262 -54.4812 -173.3457 65.2482 -61.2286 60.3179 179.2318 176.4788 -61.9746 56.9392 59.4558 -178.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.06569999999999 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.212519 0.000000 2.381858 2.186646 0.000000 3.172138 1.200900 1.339226 0.000000 3.247120 2.761380 1.508210 2.512360 0.000000 4.456943 3.354929 2.503751 3.290791 1.543872 0.000000 3.046682 4.139848 2.510111 3.723248 1.525798 2.560462 0.000000 4.574450 4.387894 3.070548 3.997488 2.587234 1.524175 3.147138 0.000000 1.424050 3.505260 1.487923 2.393915 2.602811 3.463271 2.917384 3.420829 0.000000 3.872216 2.423546 2.114855 2.622822 1.130053 2.169806 2.166385 3.525520 3.433826 0.000000 5.004991 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85954 0.94348 0.88892 1.08246 1.13855 1.24391 0.28360 0.38581 0.46301 1.13254 0.85904 0.98010 0.89494 1.22188 1.16223 0.98445 0.39029 0.39837 0.21041 1.15943 0.83076 0.85081 0.66785 1.01373 1.02817 0.97888 0.22707 0.22316 0.11335 1.16016 0.82989 0.94250 0.79306 1.02104 0.87205 0.90516 0.22233 0.18568 0.04088 1.17438 0.81417 0.73315 0.55562 0.78881 0.85566 0.93413 0.02922 0.02805 0.15593 1.17429 0.81426 0.72634 0.60740 0.87159 0.91377 0.87748 0.10230 0.17358 0.08260 1.17418 0.81431 0.72328 0.70480 0.94812 0.86861 0.91926 0.23451 0.14505 0.19022 1.17420 0.81438 0.72485 0.67838 0.92618 0.92344 0.87653 0.24025 0.21746 0.13039 1.17445 0.81431 0.75953 0.59290 0.87634 0.85660 0.83012 0.17084 0.13483 0.11240 0.50253 0.25055 0.51110 0.25468 0.51163 0.28717 0.51269 0.25506 0.51606 0.27566 0.50570 0.23240 0.51580 0.27402 0.51562 0.26059 0.51299 0.25569 0.51190 0.25332 0.50930 0.24497 0.48738 0.15795 1.3417 -1.4526 -1.8356 2.6981 -51.1914 -59.9797 -60.9048 0.7411 1.0546 -7.7451 6.1672 -2.6210 -3.5462 0.7411 1.0546 -7.7451 -18.9675 35.1422 -29.9389 7.9532 7.4495 -2.4625 6.8259 4.3355 -6.1042 10.8278 -691.1580 -471.0054 -461.3438 22.3114 6.3842 -6.6533 -80.9252 18.3342 -88.8943 -210.8227 -212.8830 -165.0769 -42.5456 2.1719 -5.5055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.309557 0.000000 2.448848 2.257198 0.000000 3.219192 1.286013 1.393827 0.000000 3.356513 2.720825 1.497182 2.525665 0.000000 4.656117 3.180767 2.511048 3.250625 1.558519 0.000000 3.223734 4.164732 2.516955 3.788565 1.540812 2.592712 0.000000 4.890267 4.239965 3.090084 3.962515 2.617148 1.543272 3.206505 0.000000 1.461889 3.546676 1.467260 2.379635 2.635611 3.602299 2.969110 3.652989 0.000000 3.857257 2.360672 2.074087 2.602957 1.109544 2.157114 2.175021 3.528231 3.375777 0.000000 5.143994 2.610093 2.749501 2.988848 2.174048 1.105321 3.518652 2.180841 4.011969 2.404198 0.000000 5.421679 3.931495 3.441649 4.194113 2.159579 1.108022 2.780611 2.183179 4.528905 2.465310 1.776293 0.000000 4.261612 4.727377 3.448497 4.602441 2.162664 2.858721 1.104483 3.629734 4.063327 2.452715 3.795461 2.597087 0.000000 3.346324 4.838956 2.904490 4.284254 2.213591 2.842781 1.104106 2.883008 2.953276 3.112569 3.876838 3.099521 1.780835 0.000000 2.626016 4.403396 2.720957 3.903230 2.197868 3.550380 1.102545 4.178575 2.890608 2.565330 4.354548 3.808423 1.793961 1.784260 0.000000 4.845143 5.038895 3.517650 4.634891 2.920135 2.212818 2.937810 1.105578 3.790160 3.921607 3.115864 2.551602 3.300932 2.297232 3.909044 0.000000 4.482168 4.058786 2.795117 3.536547 2.898549 2.200859 3.616003 1.105792 3.100571 3.855185 2.551625 3.110893 4.290139 3.245804 4.408202 1.792176 0.000000 5.977292 4.870374 4.077209 4.765221 3.560922 2.186692 4.196927 1.104666 4.696057 4.333672 2.503005 2.524824 4.450730 3.874979 5.217323 1.779937 1.780101 0.000000 2.036374 4.325382 2.111942 3.264811 2.806188 3.520373 2.774731 3.199902 1.097937 3.768978 4.148972 4.369231 3.843516 2.357792 2.886844 3.072497 2.700598 4.245696 0.000000 2.132906 3.670456 2.072977 2.400302 3.464470 4.199807 4.029572 4.099977 1.105572 4.135905 4.390212 5.230982 5.109420 3.968600 3.984716 4.395546 3.297434 5.027910 1.814289 0.000000 0.991169 4.114524 2.713739 3.060323 3.771956 5.126298 3.878384 5.528240 2.014829 4.042091 5.446040 5.917190 4.862369 4.186497 3.216632 5.625052 5.076117 6.589535 2.866860 2.354853 0.000000 1.7146392 1.3417822 0.9887424 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 3004 LenP2D= 10850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.762012712216 -456.833679602136 -0.071666889920 -456.850269669779 -0.016590067643 -456.533603412780 0.316666256999 -456.992573247452 -0.458969834672 -457.011150027145 -0.018576779693 -457.015453591755 -0.004303564610 -457.015564317108 -0.000110725353 -457.015570206657 -0.000005889549 -457.015606423718 -0.000036217061 -457.015606535600 -0.000000111882 -457.015606555528 -0.000000019928 -457.015606568377 -0.000000012849 -457.015606583737 -0.000000015360 -457.015606584180 -0.000000000443 -457.015606584216 -0.000000000036 -457.015606584218 -0.000000000002 -457.015606584 17 4.554117365635e+02 -2.064222391736e+03 6.538805254167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524228. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27860404e-01 -5.71503791e-01 -7.22181185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012063535 -0.023282697 -0.007561467 0.045720720 0.021695924 0.106070915 0.027802029 -0.028176727 -0.031674324 -0.068851098 0.007453726 -0.089623785 -0.002477655 0.002508686 0.016771656 0.005112518 0.005872291 0.011442097 -0.005607936 -0.009075348 -0.001946236 0.002555319 0.001717487 -0.004667182 0.004344342 0.005350307 0.004974507 -0.001149281 0.003477591 -0.012367143 -0.000509860 -0.002135248 -0.000728070 -0.001291190 -0.001450616 -0.000163451 0.005024957 -0.000601051 0.004035586 0.001351174 -0.000206054 -0.004715226 -0.000578586 0.000273357 0.000594269 0.001232398 -0.004369974 -0.003768520 -0.004496356 0.003848435 -0.002377882 0.004179504 0.002083698 -0.000241201 -0.003336909 0.008145646 0.007027640 0.008103314 0.003169110 0.005365464 -0.005063869 0.003701461 0.003552352 0.106070915 0.022284190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.032256202972 -457.032331147189 -0.000074944217 -457.032294696715 0.000036450475 -457.032331825592 -0.000037128877 -457.032334236191 -0.000002410599 -457.032480709587 -0.000146473396 -457.032480915823 -0.000000206236 -457.032480716291 0.000000199532 -457.032480951827 -0.000000235535 -457.032480968268 -0.000000016442 -457.032480970224 -0.000000001956 -457.032480970288 -0.000000000065 -457.032480970285 0.000000000004 -457.032480970 13 4.549422182184e+02 -2.049851886087e+03 6.470522328842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22523254. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.780283 -18.780047 -14.112059 -14.067684 -9.996953 -9.953591 -9.904053 -9.897918 -9.892878 -1.042356 -0.955479 -0.873494 -0.739846 -0.672395 -0.662400 -0.610895 -0.568656 -0.515572 -0.475189 -0.459482 -0.448869 -0.418850 -0.400466 -0.397623 -0.379070 -0.364870 -0.353075 -0.347636 -0.329077 -0.313525 -0.309197 -0.300614 -0.296447 -0.252830 -0.233742 -0.188381 -0.097622 0.032780 0.070206 0.086770 0.088572 0.099049 0.106121 0.108168 0.121305 0.134912 0.137357 0.146727 0.163202 0.176760 0.184595 0.188107 0.196359 0.200229 0.203544 0.222392 0.228538 0.254725 0.273970 0.293991 0.296313 0.310262 0.321089 0.355383 0.371022 0.380663 0.397655 0.404322 0.424255 0.441833 0.459442 0.460310 0.498713 0.516420 0.560860 0.614211 0.649701 0.666288 0.697985 0.708372 0.726871 0.774316 0.830031 0.835065 0.858997 0.877051 0.916436 0.951895 0.983897 1.008016 1.024376 1.041581 1.080465 1.085128 1.113375 1.127280 1.152761 1.182582 1.217277 1.246132 1.266438 1.337403 1.441972 1.601335 1.698666 22.438263 22.490462 22.594423 22.628595 22.654726 31.299904 31.449137 41.457193 41.489921 29.118537 29.117327 22.049449 22.044980 15.960470 15.960017 15.958250 15.956185 15.957716 2.440937 2.482264 2.303714 1.500944 1.612248 1.768600 1.589338 1.497056 1.772090 1.342961 1.539377 1.789113 1.303208 1.340641 1.266915 1.477455 1.394984 1.115980 1.078526 1.936671 1.277208 1.694780 1.725726 1.215031 2.195183 2.176020 2.511206 2.520717 1.490572 1.221628 1.695881 2.029911 1.118594 1.642606 1.364869 1.170817 1.572902 1.502595 1.400383 1.297846 1.455107 1.426920 1.353667 1.848388 1.304878 1.544423 1.165968 1.901216 1.396027 1.593954 1.527286 1.653521 1.500678 1.763944 2.022427 2.541593 1.905011 2.253240 2.036390 1.733761 2.169985 2.157767 2.156763 1.978619 1.971059 2.277894 2.442440 2.519853 2.242181 2.259024 2.373812 2.544884 2.556157 2.652512 3.039937 2.889420 2.817112 3.094279 2.721266 2.737014 2.965729 2.890905 2.687470 2.621910 2.682207 2.610772 2.744249 2.885435 2.745911 3.224580 2.792040 3.157360 2.802452 3.673253 4.846764 4.729146 57.400482 57.412165 57.402276 57.378379 57.384480 80.091234 80.060435 105.851761 105.848134 4.549422182184D+02 PT556.600S Mon Oct 9 14:37:31 2017 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 N N C C C C C H H H H H H H H H H H H -0.421565 -0.234235 -0.093214 0.027248 -0.069131 -0.343596 -0.722350 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85946 0.94904 0.90344 1.05972 1.13170 1.24209 0.28445 0.39869 0.46366 1.13272 0.85894 0.98758 0.92894 1.17439 1.17971 0.94661 0.38848 0.42686 0.24610 1.15947 0.83076 0.85128 0.68533 1.00742 0.99833 0.99348 0.21844 0.20445 0.14210 1.16049 0.82963 0.95977 0.84523 0.97660 0.85146 0.85979 0.22507 0.18755 0.06155 1.17439 0.81416 0.73547 0.55679 0.79107 0.85215 0.93405 0.03071 0.02576 0.13508 1.17430 0.81427 0.72581 0.61776 0.86128 0.91644 0.87673 0.09862 0.16804 0.09193 1.17421 0.81432 0.72275 0.71527 0.94138 0.86287 0.91686 0.22800 0.14738 0.19281 1.17424 0.81441 0.72372 0.68635 0.91886 0.91736 0.86991 0.23161 0.22399 0.13752 1.17444 0.81433 0.75786 0.59544 0.84831 0.87774 0.84337 0.15318 0.13876 0.12247 0.50939 0.23652 0.51178 0.24558 0.51204 0.28943 0.50898 0.26540 0.51211 0.27829 0.50674 0.23685 0.51188 0.27510 0.51097 0.27080 0.51013 0.26193 0.51602 0.25111 0.51099 0.24415 0.48583 0.16028 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 N N C C C C C H H H H H H H H H H H H -0.424634 -0.270330 -0.091057 0.042855 -0.049649 -0.345179 -0.715844 -0.697964 -0.325887 0.254087 0.242638 0.198534 0.225613 0.209599 0.256408 0.213021 0.218233 0.227938 0.232872 0.244861 0.353886 0.00000 4.86415153e-01 -5.97501132e-01 -7.08067229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2363 -1.5187 -1.7997 2.6597 -51.0637 -60.9511 -60.2142 -0.6643 0.4107 -7.5857 6.3460 -3.5415 -2.8045 -0.6643 0.4107 -7.5857 -20.9762 34.5888 -26.0460 10.4886 11.2475 1.4297 4.7695 3.7619 -6.1463 10.5154 -736.4577 -502.3960 -423.7818 0.5148 -13.9803 -22.3872 -85.0344 1.7244 -86.9030 -229.4612 -216.9045 -163.9786 -44.8466 -4.4305 -11.0408 0 -457.032481 9.363E-9 1.472E-4 4.7180902,-2.6329999,-2.0850903,-0.4939074,0.3053161,-5.6397509 C01 [X(C5H12N2O2)] 0.4864152 -0.5975011 -0.7080672 @ 0.000100483 -0.000004691 -0.000047922 -0.000278212 0.000384547 0.000032059 -0.000144111 -0.000193953 -0.000585846 0.000344291 -0.000118466 0.000599110 0.000083234 -0.000184119 0.000189737 -0.000071296 0.000077737 -0.000024976 -0.000081284 0.000056528 -0.000009925 0.000062475 -0.000054952 0.000043691 0.000041448 -0.000175776 -0.000104277 0.000022427 0.000012543 -0.000144576 0.000013881 -0.000014200 0.000028012 0.000027192 0.000005034 -0.000002091 0.000048117 -0.000001244 0.000024815 0.000016794 -0.000014975 -0.000071948 -0.000044141 -0.000007806 -0.000020945 -0.000007391 -0.000036041 -0.000033936 -0.000058663 0.000060533 -0.000028065 0.000036650 0.000069295 0.000016394 0.000000005 0.000085284 0.000039977 0.000006906 0.000035793 0.000020126 -0.000118804 0.000018928 0.000080587 120.06569999999999 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000186378 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32032.inp" -scrdir="/scratch/" chk=000186378-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 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 (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| 0.000611 0.000162 0.091154 0.035247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.174938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.8249714907 114 264 114 36 36 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 0 120.06569999999999 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.309557 0.000000 2.448848 2.257198 0.000000 3.219192 1.286013 1.393827 0.000000 3.356513 2.720825 1.497182 2.525666 0.000000 4.656117 3.180767 2.511048 3.250625 1.558519 0.000000 3.223734 4.164731 2.516955 3.788565 1.540811 2.592712 0.000000 4.890266 4.239964 3.090083 3.962515 2.617147 1.543272 3.206505 0.000000 1.461889 3.546676 1.467260 2.379635 2.635612 3.602298 2.969109 3.652988 0.000000 3.857257 2.360672 2.074086 2.602957 1.109544 2.157114 2.175020 3.528230 3.375777 0.000000 5.143994 2.610092 2.749501 2.988847 2.174048 1.105321 3.518652 2.180841 4.011969 2.404198 0.000000 5.421679 3.931495 3.441649 4.194112 2.159579 1.108022 2.780611 2.183178 4.528905 2.465310 1.776293 0.000000 4.261612 4.727377 3.448496 4.602441 2.162664 2.858721 1.104482 3.629733 4.063327 2.452715 3.795461 2.597087 0.000000 3.346324 4.838957 2.904490 4.284254 2.213591 2.842781 1.104107 2.883008 2.953276 3.112569 3.876838 3.099522 1.780834 0.000000 2.626016 4.403396 2.720957 3.903230 2.197868 3.550380 1.102545 4.178575 2.890608 2.565330 4.354548 3.808423 1.793961 1.784260 0.000000 4.845143 5.038895 3.517651 4.634891 2.920134 2.212818 2.937810 1.105578 3.790160 3.921607 3.115864 2.551602 3.300932 2.297232 3.909045 0.000000 4.482168 4.058786 2.795117 3.536547 2.898548 2.200859 3.616002 1.105792 3.100570 3.855185 2.551624 3.110892 4.290138 3.245805 4.408202 1.792177 0.000000 5.977292 4.870374 4.077209 4.765221 3.560922 2.186693 4.196927 1.104666 4.696057 4.333672 2.503005 2.524824 4.450730 3.874980 5.217324 1.779937 1.780101 0.000000 2.036373 4.325382 2.111942 3.264811 2.806188 3.520373 2.774731 3.199902 1.097937 3.768977 4.148972 4.369231 3.843515 2.357792 2.886843 3.072498 2.700598 4.245696 0.000000 2.132906 3.670456 2.072977 2.400302 3.464470 4.199807 4.029572 4.099977 1.105572 4.135905 4.390212 5.230982 5.109420 3.968600 3.984716 4.395547 3.297434 5.027910 1.814290 0.000000 0.991169 4.114524 2.713739 3.060323 3.771957 5.126299 3.878383 5.528240 2.014829 4.042091 5.446040 5.917191 4.862369 4.186497 3.216631 5.625053 5.076117 6.589536 2.866860 2.354853 0.000000 C5H12N2O2 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 0 120.06569999999999 AuxInfo=1/0/N:8,7,6,9,5,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s1s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7146394 1.3417824 0.9887425 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= 3081 NPrTT= 15450 LenC2= 3004 LenP2D= 10850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.764998614008 -456.818354183547 -0.053355569539 -456.774592142123 0.043762041424 -456.513042300355 0.261549841768 -456.513165684563 -0.000123384209 -456.747062082020 -0.233896397457 -456.860182396181 -0.113120314161 -456.732902367174 0.127280029007 -456.862619455416 -0.129717088242 -457.013472583526 -0.150853128110 -457.027706326086 -0.014233742560 -457.032292241117 -0.004585915031 -457.032486666945 -0.000194425828 -457.032516857684 -0.000030190738 -457.032518260738 -0.000001403055 -457.032518408097 -0.000000147359 -457.032518414480 -0.000000006383 -457.032518414628 -0.000000000148 -457.032518414641 -0.000000000013 -457.032518415 19 4.549420091854e+02 -2.049851586782e+03 6.470520876910e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22523446. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22522226. 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= 6555 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= 4.25D-15 1.52D-09 XBig12= 1.91D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.42D+02 3.31D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 5.21D-01 1.21D-01. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 3.34D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.57D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 4.26D-13 5.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.577 -0.018 86.345 2.320 -2.003 65.318 118.141 -7.426 187.717 9.861 -16.894 106.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.100S Mon Oct 9 14:40:03 2017 -18.78030 -18.78005 -14.11206 -14.06768 -9.99696 -9.95361 -9.90406 -9.89792 -9.89288 -1.04236 -0.95549 -0.87350 -0.73985 -0.67239 -0.66240 -0.61090 -0.56866 -0.51558 -0.47519 -0.45949 -0.44887 -0.41886 -0.40047 -0.39762 -0.37907 -0.36487 -0.35307 -0.34763 -0.32908 -0.31352 -0.30920 -0.30062 -0.29645 -0.25284 -0.23374 -0.18838 -0.09762 0.03278 0.07021 0.08677 0.08857 0.09904 0.10612 0.10817 0.12129 0.13491 0.13734 0.14673 0.16320 0.17676 0.18460 0.18809 0.19636 0.20023 0.20355 0.22239 0.22853 0.25473 0.27398 0.29401 0.29632 0.31025 0.32109 0.35537 0.37102 0.38065 0.39765 0.40427 0.42425 0.44182 0.45942 0.46031 0.49870 0.51640 0.56084 0.61422 0.64970 0.66626 0.69797 0.70835 0.72683 0.77432 0.83000 0.83506 0.85899 0.87704 0.91644 0.95187 0.98389 1.00802 1.02436 1.04158 1.08047 1.08513 1.11337 1.12728 1.15276 1.18258 1.21727 1.24613 1.26642 1.33740 1.44195 1.60135 1.69868 22.43826 22.49046 22.59442 22.62859 22.65472 31.29990 31.44914 41.45718 41.48992 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 N N C C C C C H H H H H H H H H H H H -0.424659 -0.270323 -0.090958 0.042831 -0.050170 -0.345111 -0.715698 -0.697789 -0.325796 0.254188 0.242626 0.198544 0.225627 0.209620 0.256385 0.212988 0.218198 0.227896 0.232856 0.244845 0.353899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.070760 -0.270323 -0.090958 0.042831 0.204018 0.096058 -0.024065 -0.038707 0.151905 0.00000 -3.40872684e-01 -9.76386227e-01 1.59214359e-01 7.85767002e+01 -1.81268199e-02 8.63453340e+01 2.32036266e+00 -2.00256952e+00 6.53181025e+01 -4.4177 -0.0009 -0.0007 -0.0003 10.2527 19.8724 49.2150 74.0547 103.6757 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 48.9045 73.9828 103.6613 141.7300 204.3762 212.6156 225.1083 250.0830 294.8495 327.6046 359.1637 393.2986 416.9455 491.5489 608.5425 699.1761 705.5394 782.0315 836.0672 903.1723 953.5298 970.3445 995.4721 1003.2019 1047.0925 1091.7610 1128.3354 1163.8254 1210.2188 1259.3690 1277.8262 1290.3946 1336.4980 1341.8769 1348.9646 1374.3932 1391.2220 1395.2748 1404.3868 1448.6570 1465.0241 1474.9560 1481.5185 1485.6241 1493.0731 2979.9223 2981.4008 2994.5318 2996.1818 3026.3456 3049.0091 3077.2983 3079.0079 3085.5864 3105.6528 3137.0268 3561.5376 3.7439 2.5167 3.4113 2.8038 1.3060 1.5983 3.0431 1.9744 2.0921 3.0221 2.8522 2.3913 1.6416 4.0058 3.3360 5.0514 3.5318 1.2636 2.3982 2.5755 4.5332 1.7896 1.4867 1.6080 1.8519 1.7001 2.0883 1.9253 2.9730 1.4420 1.4620 1.6848 1.5608 1.6130 1.6257 1.5433 1.2342 1.2231 1.1929 1.0725 1.0601 1.0625 1.0471 1.0543 1.0496 1.0435 1.0698 1.0499 1.0542 1.0651 1.0989 1.0991 1.1003 1.0989 1.1000 1.1002 1.0662 0.0053 0.0081 0.0216 0.0332 0.0321 0.0426 0.0909 0.0728 0.1072 0.1911 0.2168 0.2179 0.1681 0.5703 0.7279 1.4549 1.0358 0.4553 0.9877 1.2378 2.4284 0.9928 0.8680 0.9535 1.1963 1.1939 1.5665 1.5365 2.5655 1.3475 1.4065 1.6529 1.6426 1.7112 1.7429 1.7176 1.4074 1.4030 1.3862 1.3261 1.3405 1.3619 1.3542 1.3710 1.3787 5.4594 5.6027 5.5469 5.5760 5.7474 6.0192 6.1321 6.1457 6.1641 6.2508 6.3788 7.9683 0.6388 0.4571 9.0589 0.5243 0.5294 2.7873 3.8004 0.1657 19.8559 7.4638 28.2222 50.2123 69.5698 17.0356 1.7641 15.8714 37.4214 8.4247 3.7823 199.1801 61.8459 17.1263 0.5331 25.1965 54.9403 20.9926 1.9518 8.1470 53.7798 68.0611 19.2842 20.8259 38.2998 38.4056 21.4108 6.7168 21.7058 11.7376 14.4646 11.9028 7.0427 19.4685 8.0348 18.1349 6.4295 25.1167 6.1206 18.8711 29.6079 30.8415 0.2323 40.8723 56.7848 32.4346 14.2904 10.7619 10.9133 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.09 -0.13 -0.10 -0.05 0.14 0.00 -0.06 0.03 -0.06 -0.05 0.10 0.04 -0.07 -0.02 0.00 0.05 -0.13 -0.01 -0.11 0.11 -0.06 0.25 -0.03 0.08 -0.06 -0.06 0.13 -0.14 -0.06 0.00 0.07 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