Gaussian 09 GINC-KIMIK2123 CBGUSER 000089540 EM64L-G09RevD.01 17-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 130.0804 0 1 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28318.inp" -scrdir="/scratch/" chk=000089540.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 000089540 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 5 7 8 25 4 6 7 5 11 12 9 13 8 14 15 16 17 10 18 19 20 21 22 23 24 1.4374 1.4374 1.4261 0.9725 1.4592 1.454 1.4606 1.521 1.0942 1.0979 1.5163 1.0976 1.5248 1.0987 1.0984 1.0945 1.0965 1.5226 1.0954 1.094 1.0952 1.0954 1.0939 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 5 8 4 4 6 3 3 3 5 5 11 1 1 1 4 4 9 3 3 3 8 8 14 1 1 1 3 3 16 2 2 2 6 6 10 5 5 5 19 19 20 8 8 8 22 22 23 1 2 3 3 3 4 4 4 4 4 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 10 10 10 10 10 10 7 25 6 7 7 5 11 12 11 12 12 4 9 13 9 13 13 8 14 15 14 15 15 3 16 17 16 17 17 6 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 105.3349 107.5628 112.8974 102.5708 113.0265 100.2265 112.7806 111.4837 112.179 110.8565 109.1198 104.8849 109.9071 107.5539 113.5044 110.881 109.8447 111.4258 111.6547 109.749 109.5986 108.8317 105.3721 108.6829 108.277 106.5502 111.4707 112.9669 108.6786 108.5904 108.7103 106.9408 111.1662 111.8037 109.4884 111.2237 110.3104 111.0744 108.7254 108.8107 106.5526 112.3166 111.0701 110.0523 108.8011 108.0339 106.3432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 25 25 25 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 6 6 6 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 9 13 3 16 17 6 10 18 5 11 12 5 11 12 8 14 15 8 14 15 1 16 17 1 16 17 1 9 13 1 9 13 1 9 13 19 20 21 19 20 21 19 20 21 2 10 18 2 10 18 2 10 18 22 23 24 22 23 24 22 23 24 -22.3705 -144.7244 95.7221 -3.5918 -124.8298 118.4267 60.7338 -178.1935 -60.0702 -162.5974 77.9427 -45.2236 -40.6441 -160.104 76.7297 -178.214 58.8643 -57.5963 65.9224 -56.9994 -173.4599 29.0392 148.2972 -88.9882 150.9047 -89.8373 32.8773 39.7616 159.7479 -76.0498 159.6583 -80.3554 43.8469 -78.0767 41.9096 166.1119 178.687 -60.5853 57.3313 61.5953 -177.677 -59.7605 -63.1671 57.5606 175.4772 -179.5819 60.8696 -61.8285 -55.491 -175.0396 62.2624 59.2638 -60.2848 177.0171 175.6216 -62.273 55.2197 -64.9013 57.204 174.6967 59.1219 -178.7727 -61.28 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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= 4095 NPrTT= 20355 LenC2= 3916 LenP2D= 13746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.05D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00440 0.00539 0.00865 0.00896 0.01086 0.01345 0.02338 0.03880 0.04101 0.04261 0.04357 0.04430 0.05184 0.05543 0.05697 0.05702 0.05795 0.05805 0.05925 0.06399 0.07515 0.07624 0.07994 0.08480 0.08890 0.09403 0.11050 0.11381 0.12794 0.14755 0.15215 0.15467 0.15820 0.16000 0.16003 0.16066 0.16095 0.16269 0.16806 0.19085 0.20080 0.21852 0.23831 0.28842 0.30001 0.30216 0.31052 0.32247 0.33809 0.33875 0.33930 0.33965 0.34078 0.34161 0.34172 0.34209 0.34246 0.34265 0.34310 0.34386 0.34406 0.34768 0.35935 0.37325 0.38066 0.39630 0.43440 0.52674 RFO step: Lambda=-5.66714014D-07. 1 2 3 0.00238308 0.00000331 0.00000000 0.00000352 0.00000232 0.00000232 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 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 A44 A45 A46 A47 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 2.83105 2.77453 2.79468 1.87479 2.80782 2.78338 2.81141 2.90991 2.08551 2.11409 2.88631 2.09536 2.92669 2.12735 2.08905 2.09015 2.11690 2.88759 2.10355 2.08982 2.08513 2.08630 2.08522 2.08753 2.08444 1.88634 1.90312 2.01569 1.83709 2.00584 1.77844 1.92746 1.96727 1.96795 1.92005 1.90152 1.80150 1.89255 1.88181 2.02816 1.91422 1.93588 1.96477 1.94457 1.89958 1.89581 1.88245 1.87348 1.85370 1.91225 1.88772 1.93907 1.95795 1.91135 1.90507 1.85431 1.90870 1.97003 1.90744 1.91704 1.93000 1.92290 1.93126 1.88856 1.90071 1.88935 1.91776 1.91482 1.93042 1.89692 1.91303 1.89037 -0.35212 -2.51300 1.67295 -0.05876 -2.15453 2.04622 1.02833 -3.12570 -1.05762 -2.90492 1.28349 -0.84787 -0.67299 -2.76776 1.38406 -2.95286 1.19560 -0.86688 1.18546 -0.94926 -3.01175 0.46676 2.54501 -1.59222 2.70461 -1.50032 0.64564 0.62350 2.69227 -1.37836 2.68959 -1.52482 0.68773 -1.46712 0.60165 2.81420 -3.11540 -1.02848 1.06023 1.14950 -3.04676 -0.95805 -1.05221 1.03472 3.12343 -3.09342 1.13204 -1.00668 -0.93143 -2.98916 1.15530 1.09387 -0.96386 -3.10258 -3.05772 -0.97320 1.11109 -0.97046 1.11407 -3.08482 1.16289 -3.03577 -0.95148 -0.00019 -0.00005 -0.00027 -0.00005 -0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00006 -0.00003 0.00005 0.00010 0.00005 0.00003 0.00004 0.00010 -0.00003 0.00004 -0.00001 0.00003 0.00003 -0.00002 0.00002 0.00005 0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00008 -0.00003 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00007 0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00008 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00003 0.00007 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00006 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00005 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00028 -0.00013 -0.00039 -0.00021 -0.00008 -0.00012 -0.00030 0.00000 0.00006 -0.00003 0.00008 0.00005 0.00001 -0.00006 0.00010 0.00016 0.00011 0.00006 0.00001 -0.00017 0.00014 0.00019 -0.00010 0.00009 0.00022 -0.00014 0.00063 0.00035 -0.00018 0.00002 -0.00011 0.00108 -0.00041 -0.00021 -0.00010 -0.00025 -0.00001 0.00061 0.00001 -0.00005 0.00004 -0.00055 0.00036 -0.00015 0.00036 0.00034 -0.00026 -0.00072 0.00014 -0.00009 0.00021 0.00052 0.00007 -0.00084 0.00023 0.00010 0.00017 -0.00062 0.00016 -0.00003 0.00009 -0.00007 0.00034 0.00012 0.00002 -0.00052 -0.00011 0.00002 0.00069 0.00050 -0.00044 -0.00067 -0.00012 -0.00037 -0.00008 -0.00011 -0.00077 0.00017 0.00075 0.00020 0.00032 -0.00047 -0.00066 -0.00083 -0.00031 -0.00049 -0.00066 0.00106 0.00047 0.00121 0.00096 0.00036 0.00111 0.00030 0.00056 -0.00009 0.00066 0.00093 0.00028 0.00031 0.00103 0.00029 0.00142 0.00214 0.00140 0.00088 0.00160 0.00085 0.00085 0.00101 0.00054 0.00047 0.00063 0.00016 0.00093 0.00109 0.00062 -0.00052 -0.00042 -0.00008 -0.00021 -0.00012 0.00023 -0.00102 -0.00092 -0.00058 0.00205 0.00262 0.00223 0.00204 0.00262 0.00223 0.00181 0.00238 0.00199 -0.00034 -0.00004 -0.00052 0.00003 -0.00014 -0.00025 -0.00005 0.00008 -0.00004 0.00020 -0.00015 0.00010 0.00034 0.00017 0.00002 0.00001 0.00023 -0.00014 0.00006 0.00010 -0.00001 -0.00008 0.00004 -0.00003 -0.00004 0.00007 -0.00017 0.00024 0.00009 -0.00002 -0.00029 -0.00027 0.00027 0.00043 -0.00022 0.00007 0.00012 0.00016 0.00023 0.00005 -0.00042 -0.00008 0.00019 0.00004 -0.00003 -0.00026 -0.00006 0.00012 -0.00024 0.00002 -0.00033 0.00031 0.00006 0.00015 0.00004 0.00009 0.00025 -0.00029 -0.00001 -0.00007 -0.00026 0.00000 0.00007 0.00004 0.00007 0.00008 -0.00021 -0.00040 0.00003 0.00021 0.00018 0.00020 0.00026 0.00006 -0.00006 -0.00053 -0.00077 -0.00077 0.00183 0.00157 0.00167 -0.00063 -0.00085 -0.00093 -0.00040 -0.00062 -0.00070 0.00073 0.00090 0.00075 0.00040 0.00057 0.00043 0.00065 0.00070 0.00116 0.00103 0.00108 0.00155 0.00005 0.00035 -0.00009 -0.00024 0.00006 -0.00038 -0.00001 0.00030 -0.00015 0.00061 0.00050 0.00065 0.00032 0.00021 0.00036 0.00094 0.00083 0.00098 0.00005 0.00008 0.00038 0.00004 0.00007 0.00037 0.00001 0.00004 0.00034 0.00158 0.00146 0.00147 0.00153 0.00141 0.00142 0.00127 0.00115 0.00116 -0.00062 -0.00016 -0.00091 -0.00017 -0.00023 -0.00037 -0.00035 0.00008 0.00001 0.00017 -0.00007 0.00016 0.00035 0.00011 0.00012 0.00017 0.00034 -0.00007 0.00007 -0.00008 0.00012 0.00011 -0.00006 0.00006 0.00018 -0.00007 0.00046 0.00061 -0.00008 0.00001 -0.00040 0.00081 -0.00014 0.00022 -0.00031 -0.00018 0.00010 0.00077 0.00024 0.00000 -0.00038 -0.00062 0.00055 -0.00011 0.00033 0.00008 -0.00032 -0.00060 -0.00009 -0.00007 -0.00012 0.00083 0.00013 -0.00068 0.00027 0.00020 0.00042 -0.00091 0.00016 -0.00010 -0.00017 -0.00007 0.00042 0.00016 0.00009 -0.00044 -0.00032 -0.00038 0.00071 0.00071 -0.00026 -0.00047 0.00014 -0.00031 -0.00014 -0.00064 -0.00154 -0.00060 0.00259 0.00177 0.00198 -0.00110 -0.00150 -0.00176 -0.00071 -0.00112 -0.00137 0.00179 0.00136 0.00196 0.00137 0.00094 0.00154 0.00094 0.00126 0.00107 0.00169 0.00201 0.00182 0.00036 0.00139 0.00019 0.00118 0.00221 0.00102 0.00087 0.00190 0.00071 0.00147 0.00152 0.00119 0.00079 0.00084 0.00052 0.00187 0.00192 0.00160 -0.00047 -0.00034 0.00030 -0.00018 -0.00004 0.00059 -0.00101 -0.00087 -0.00024 0.00363 0.00408 0.00371 0.00357 0.00402 0.00365 0.00307 0.00352 0.00315 2.83044 2.77437 2.79377 1.87461 2.80760 2.78301 2.81106 2.90999 2.08552 2.11426 2.88624 2.09551 2.92703 2.12746 2.08917 2.09032 2.11725 2.88752 2.10362 2.08974 2.08526 2.08641 2.08517 2.08760 2.08462 1.88627 1.90359 2.01630 1.83700 2.00586 1.77804 1.92827 1.96713 1.96817 1.91974 1.90134 1.80160 1.89332 1.88205 2.02816 1.91384 1.93526 1.96532 1.94446 1.89991 1.89589 1.88213 1.87288 1.85361 1.91218 1.88760 1.93990 1.95808 1.91067 1.90535 1.85450 1.90912 1.96912 1.90760 1.91694 1.92983 1.92284 1.93168 1.88872 1.90079 1.88891 1.91744 1.91445 1.93113 1.89764 1.91277 1.88990 -0.35198 -2.51331 1.67281 -0.05940 -2.15606 2.04562 1.03092 -3.12393 -1.05564 -2.90602 1.28199 -0.84963 -0.67370 -2.76888 1.38269 -2.95107 1.19697 -0.86492 1.18682 -0.94832 -3.01021 0.46770 2.54627 -1.59114 2.70630 -1.49831 0.64746 0.62386 2.69366 -1.37817 2.69077 -1.52261 0.68874 -1.46625 0.60355 2.81491 -3.11394 -1.02696 1.06143 1.15029 -3.04592 -0.95753 -1.05034 1.03664 3.12502 -3.09389 1.13170 -1.00638 -0.93161 -2.98921 1.15590 1.09287 -0.96473 -3.10281 -3.05410 -0.96912 1.11480 -0.96688 1.11809 -3.08117 1.16596 -3.03225 -0.94833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000042 0.009017 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060656e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 5 7 8 25 4 6 7 5 11 12 9 13 8 14 15 16 17 10 18 19 20 21 22 23 24 1.4981 1.4682 1.4789 0.9921 1.4858 1.4729 1.4877 1.5399 1.1036 1.1187 1.5274 1.1088 1.5487 1.1257 1.1055 1.1061 1.1202 1.528 1.1132 1.1059 1.1034 1.104 1.1035 1.1047 1.103 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A44 A45 A46 A47 5 8 4 4 6 3 3 3 5 5 11 1 1 1 4 4 9 3 3 3 8 8 14 1 1 1 3 3 16 2 2 2 6 6 10 5 5 5 19 19 20 8 8 8 22 22 23 1 2 3 3 3 4 4 4 4 4 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 10 10 10 10 10 10 7 25 6 7 7 5 11 12 11 12 12 4 9 13 9 13 13 8 14 15 14 15 15 3 16 17 16 17 17 6 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 108.0794 109.0409 115.4906 105.2572 114.9264 101.8968 110.4352 112.7163 112.7551 110.0109 108.9492 103.2183 108.4349 107.8199 116.2052 109.6766 110.9177 112.5731 111.4157 108.8378 108.622 107.8564 107.3424 106.2093 109.5639 108.1585 111.1005 112.1824 109.5125 109.1526 106.244 109.3605 112.8744 109.2882 109.8382 110.581 110.1741 110.653 108.2063 108.9025 108.2516 109.8794 109.7113 110.6048 108.6857 109.6088 108.3101 -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|-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|-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 = 0.0001|-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 7 7 7 5 5 5 25 25 25 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 6 6 6 18 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 7 7 7 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 9 13 3 16 17 6 10 18 5 11 12 5 11 12 8 14 15 8 14 15 1 16 17 1 16 17 1 9 13 1 9 13 1 9 13 19 20 21 19 20 21 19 20 21 2 10 18 2 10 18 2 10 18 22 23 24 22 23 24 22 23 -20.1748 -143.9845 95.8531 -3.3668 -123.4454 117.2397 58.9192 -179.0895 -60.5972 -166.4396 73.5387 -48.5793 -38.5596 -158.5812 79.3008 -169.1863 68.5031 -49.6688 67.9217 -54.3889 -172.5607 26.7434 145.8186 -91.2272 154.9628 -85.962 36.9922 35.7239 154.2558 -78.9745 154.1024 -87.3657 39.404 -84.0598 34.4721 161.2418 -178.4995 -58.9275 60.7467 65.8615 -174.5665 -54.8923 -60.287 59.2851 178.9593 -177.2398 64.8609 -57.6787 -53.3671 -171.2664 66.194 62.6744 -55.2249 -177.7645 -175.1947 -55.76 63.6609 -55.603 63.8317 -176.7474 66.6285 -173.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658766 0.000000 2.354689 3.690755 0.000000 2.345826 4.824673 1.459209 0.000000 1.437427 5.944933 2.287102 1.521005 0.000000 3.609487 2.396991 1.454019 2.427862 3.623249 0.000000 1.437450 4.263400 1.460563 2.278214 2.285897 2.430804 0.000000 4.386119 1.426145 2.461529 3.779716 4.719227 1.524837 2.988875 0.000000 2.418614 7.198939 3.664657 2.540134 1.516315 4.841952 3.553646 6.071378 0.000000 4.903364 2.396909 2.960884 4.294314 5.084711 2.513941 3.652577 1.522560 6.555904 0.000000 3.301719 5.169171 2.136126 1.094199 2.183407 2.871078 3.255457 4.225523 2.988911 4.497535 0.000000 2.756261 4.896690 2.123208 1.097859 2.169742 2.607794 2.675075 4.066664 2.682550 4.890468 1.785919 0.000000 2.054913 6.325567 2.668022 2.169867 1.097618 4.088099 2.814743 5.019788 2.152665 5.055480 2.446740 3.074279 0.000000 3.785338 2.612740 2.121388 2.705825 3.904945 1.098686 2.694993 2.157808 4.888020 3.461831 3.297306 2.421258 4.604560 0.000000 4.382327 2.630473 2.097645 2.666922 4.064762 1.098445 3.373442 2.147795 5.199857 2.744857 2.682105 2.861466 4.425871 1.747436 0.000000 2.061817 4.323065 2.121678 3.206469 3.052353 2.953820 1.094530 2.975372 4.383471 3.358448 4.061558 3.737246 3.273081 3.396670 3.912839 0.000000 2.041240 4.117173 2.141381 2.804197 2.991733 2.564854 1.096543 3.082283 3.975943 4.118375 3.850747 2.772197 3.739311 2.385360 3.599429 1.780211 0.000000 4.144107 2.035725 2.762645 4.133370 4.803924 2.183074 2.712418 1.095397 6.134711 2.151952 4.791107 4.372703 5.156943 2.533146 3.074747 2.475189 2.632122 0.000000 3.375034 7.639755 4.147002 2.824402 2.167245 5.244254 4.361257 6.573588 1.093960 6.964299 2.870629 2.979288 2.525144 5.338720 5.383949 5.207423 4.834914 6.794257 0.000000 2.685257 7.998522 4.412190 3.482630 2.156744 5.691145 4.044442 6.792164 1.095205 7.198282 3.951774 3.709763 2.476279 5.775197 6.135329 4.700205 4.500365 6.735941 1.779182 0.000000 2.671782 7.160919 3.918096 2.808679 2.166512 4.882484 3.675655 6.155458 1.095448 6.874779 3.417850 2.512142 3.070207 4.680804 5.302910 4.617461 3.787708 6.157105 1.780328 1.755871 0.000000 4.324338 3.363382 2.705060 4.022326 4.522230 2.831590 3.248392 2.186213 6.034010 1.093851 4.255751 4.795775 4.324657 3.844511 3.186005 2.795576 3.951121 2.514607 6.473948 6.558498 6.481550 0.000000 5.468783 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1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 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0.26783 0.51279 0.25771 0.50053 0.16709 -0.9554 -1.5149 -0.9641 2.0341 -72.5862 -62.2521 -58.8280 6.1078 -5.0139 1.0255 -8.0307 2.3033 5.7274 6.1078 -5.0139 1.0255 -54.5713 1.1881 -9.4839 6.2592 -0.8688 1.6343 12.1333 -3.0329 2.2290 0.9566 -2279.3490 -300.5531 -228.3599 18.9293 -31.5385 -11.5165 -8.3066 -34.6336 -0.0968 -405.3403 -344.5346 -85.1564 14.1456 -10.0522 -15.2796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.824745 0.000000 2.364003 3.788613 0.000000 2.381291 4.966117 1.485836 0.000000 1.498129 6.125945 2.349936 1.539857 0.000000 3.677801 2.467500 1.472902 2.502167 3.724605 0.000000 1.468218 4.413514 1.487735 2.363151 2.401097 2.495967 0.000000 4.507159 1.478880 2.513822 3.865094 4.848598 1.548736 3.110435 0.000000 2.454470 7.407438 3.732926 2.604069 1.527369 4.966878 3.641031 6.223973 0.000000 5.079136 2.405466 3.088495 4.376336 5.234765 2.563849 3.858162 1.528046 6.719524 0.000000 3.341553 5.217228 2.137918 1.103602 2.214434 2.886711 3.318550 4.206320 3.124316 4.437965 0.000000 2.836558 5.124175 2.177859 1.118726 2.191279 2.743815 2.812143 4.246318 2.711639 5.040357 1.808680 0.000000 2.119096 6.473757 2.747650 2.179550 1.108814 4.176076 2.936182 5.113238 2.184405 5.175125 2.441249 3.089542 0.000000 3.892842 2.653227 2.155830 2.869586 4.076853 1.125746 2.752609 2.186174 5.091154 3.514282 3.434500 2.667223 4.760932 0.000000 4.414699 2.709237 2.107847 2.678533 4.105733 1.105478 3.427890 2.161165 5.273399 2.749218 2.636756 2.905744 4.458149 1.797583 0.000000 2.113435 4.433526 2.149773 3.278932 3.171228 2.989692 1.106061 3.058606 4.480666 3.567244 4.094431 3.871922 3.401789 3.412479 3.952628 0.000000 2.106108 4.315446 2.174097 2.914149 3.123720 2.656124 1.120217 3.268808 4.075829 4.366652 3.947220 2.945052 3.876581 2.443972 3.676642 1.818229 0.000000 4.228228 2.125481 2.754101 4.198977 4.905868 2.185548 2.771990 1.113151 6.263015 2.174515 4.760055 4.564389 5.210696 2.552821 3.083399 2.471254 2.800189 0.000000 3.427115 7.884375 4.262988 2.924125 2.177928 5.417062 4.485845 6.753132 1.105883 7.133078 3.062981 3.026314 2.535143 5.604738 5.507670 5.331425 4.975339 6.946454 0.000000 2.691738 8.184790 4.464157 3.539437 2.170897 5.795472 4.096160 6.922717 1.103404 7.356690 4.080574 3.743935 2.521316 5.947223 6.198572 4.765602 4.561068 6.831229 1.789686 0.000000 2.714178 7.357439 3.942664 2.842079 2.177436 4.976128 3.740368 6.302562 1.104022 7.027516 3.522843 2.511336 3.102890 4.851976 5.337411 4.702430 3.864373 6.302597 1.798026 1.788690 0.000000 4.456794 3.376004 2.732171 3.959105 4.566393 2.777842 3.435588 2.167773 6.086037 1.103452 4.014694 4.807075 4.336730 3.833643 3.037372 3.058353 4.187810 2.552304 6.497863 6.628443 6.533263 0.000000 5.718436 2.606127 3.524078 4.570463 5.611780 2.841131 4.585708 2.166539 7.041815 1.104675 4.383585 5.198665 5.521420 3.800886 2.574725 4.473738 5.095117 3.087820 7.300558 7.773777 7.365114 1.794147 0.000000 5.860340 2.685071 4.062150 5.418386 6.175503 3.519307 4.597098 2.176679 7.678411 1.103037 5.525963 6.072660 6.075401 4.345331 3.777500 4.097347 5.037393 2.483888 8.146240 8.246171 7.985506 1.803119 1.789583 0.000000 5.853980 0.992095 3.995930 5.073123 6.240204 2.634850 4.455227 2.031911 7.400604 3.279606 5.451934 5.027021 6.742626 2.382095 3.001435 4.603451 4.110371 2.393963 7.926867 8.192418 7.203839 4.148887 3.531104 3.588372 0.000000 3.4138703 0.5746525 0.5618134 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= 128 128 128 128 128 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 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= 4095 NPrTT= 20355 LenC2= 3900 LenP2D= 13627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.37D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.045974239944 -480.108293292215 -0.062319052271 -480.261567087157 -0.153273794942 -480.267233577866 -0.005666490709 -480.270492179508 -0.003258601642 -480.270571232126 -0.000079052618 -480.270576160763 -0.000004928637 -480.270696718026 -0.000120557263 -480.270696823117 -0.000000105091 -480.270696849768 -0.000000026651 -480.270696872214 -0.000000022446 -480.270696873383 -0.000000001169 -480.270696873426 -0.000000000043 -480.270696873432 -0.000000000006 -480.270696873423 0.000000000009 -480.270696873 15 4.787527554773e+02 -2.293085989099e+03 7.482940853638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 4160749568 MDV= 4124421579 LenX= 4124421579 LenY= 4124404238 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75891318e-01 -5.96024044e-01 -3.79323753e-01 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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005217558 0.012381537 -0.008648763 0.028895723 -0.011364060 0.005250825 0.002969812 -0.006238426 0.003927808 -0.006009953 -0.002312524 0.013640505 -0.026166068 -0.019930844 0.010640156 0.003053789 0.001989469 0.008385891 0.012930737 0.026569161 -0.006798591 -0.009407186 0.006219145 0.015066356 -0.005624606 0.004205743 -0.003009655 0.009170211 0.002993104 0.001038832 0.002099828 -0.003396614 0.004434527 -0.004012873 -0.007021404 -0.011092160 0.001105760 -0.002046894 0.009447877 -0.003124861 -0.002602549 -0.017294577 0.002344076 -0.001673145 0.005402026 0.005987562 0.006104131 0.002089015 0.006304845 -0.003148669 -0.014497254 -0.009077053 0.010759274 -0.003191016 -0.002172290 -0.005106217 0.004345572 -0.004777023 0.003574035 0.002209328 0.001911884 -0.002659044 -0.005792871 -0.006143561 0.000635633 0.000211727 -0.001439758 -0.006047209 0.002149001 0.005121280 0.004212932 -0.001311828 0.001277285 -0.006096565 -0.016602729 0.028895723 0.008971042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.283485775602 -480.283584711180 -0.000098935578 -480.283583660627 0.000001050553 -480.283585292533 -0.000001631906 -480.283597379266 -0.000012086733 -480.283597523937 -0.000000144671 -480.283597510316 0.000000013621 -480.283597539342 -0.000000029026 -480.283597540016 -0.000000000674 -480.283597540063 -0.000000000047 -480.283597540055 0.000000000008 -480.283597540 11 4.779440841738e+02 -2.267443201978e+03 7.360959023572e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 4160749568 MDV= 4124421579 LenX= 4124421579 LenY= 4124404238 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= 8515 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 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 -18.758729 -18.758012 -14.001636 -9.966311 -9.953108 -9.952734 -9.929614 -9.928843 -9.889632 -9.876444 -0.945511 -0.924557 -0.833569 -0.714646 -0.693167 -0.633447 -0.619894 -0.556019 -0.536161 -0.512227 -0.462319 -0.455984 -0.441900 -0.416787 -0.399324 -0.389063 -0.378910 -0.362565 -0.346099 -0.338205 -0.332786 -0.328349 -0.320469 -0.313535 -0.308260 -0.274418 -0.273161 -0.219887 -0.202397 -0.175571 0.037924 0.052742 0.066470 0.080666 0.094394 0.109439 0.111946 0.118262 0.127280 0.136609 0.140085 0.147362 0.150433 0.156289 0.165279 0.171630 0.181056 0.189367 0.195978 0.202760 0.213086 0.217577 0.228065 0.238229 0.247974 0.269057 0.277639 0.281862 0.286393 0.306322 0.315082 0.326695 0.337899 0.361404 0.362078 0.374139 0.380878 0.395599 0.417741 0.426742 0.434169 0.456072 0.465470 0.483526 0.527665 0.536009 0.619663 0.672118 0.718541 0.742119 0.815869 0.820926 0.834790 0.846661 0.872757 0.900328 0.916791 0.929167 0.933707 0.954129 0.986805 1.014403 1.024267 1.056808 1.074469 1.077918 1.085788 1.093586 1.111348 1.133704 1.147498 1.169889 1.185432 1.244570 1.297463 1.309918 1.321272 1.539490 1.678551 1.754452 22.448730 22.502777 22.524658 22.598046 22.622351 22.635795 22.647489 31.528054 41.499820 41.544678 29.117935 29.118768 22.048330 15.959558 15.960078 15.960822 15.957184 15.957683 15.956263 15.956089 2.239842 2.514565 2.031507 1.542951 1.597072 1.449464 1.568159 1.600815 1.456516 1.550960 1.292813 1.125919 1.411544 1.078552 1.341538 1.312053 1.170862 1.128463 1.487041 1.317929 1.335767 1.166339 1.453776 1.286833 1.274074 2.009831 2.141838 2.201822 2.193053 1.697434 1.531846 1.811144 1.728091 1.252184 1.247070 1.183728 1.280636 1.241101 1.448713 1.430586 1.559014 1.315802 1.073934 1.578189 1.174695 1.515296 1.081924 1.242007 1.462540 1.132857 1.445642 1.420300 1.816172 1.465753 1.412640 1.572387 1.533971 1.434366 1.334655 1.505627 1.558916 1.638292 1.924099 1.834740 1.767270 1.975076 2.048758 2.156769 2.119222 2.565414 2.012339 2.079267 2.538533 2.069023 1.890374 1.564376 2.374151 2.275975 2.442112 2.507185 2.626253 2.582393 2.916089 2.887999 2.990104 2.827469 2.948488 2.973861 2.775755 2.929055 2.884296 2.808627 2.865042 2.803299 2.651482 2.607546 2.603177 2.596247 2.597917 2.636075 2.713677 2.722485 2.715244 2.634198 3.117697 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0.03154 -0.09379 -0.11100 0.18843 0.16241 -0.60864 -0.03714 1.10063 -0.98159 -0.06528 0.42551 0.26103 1.00139 0.33431 -0.68310 0.04464 -0.09588 -0.01609 0.06830 -0.36140 0.34159 0.19756 0.13688 0.16667 0.09447 0.19306 -0.15585 -0.01765 -0.04624 -0.13851 0.15999 -0.54037 -0.16113 -0.24271 0.02697 -0.02424 -0.01541 0.01054 0.02648 0.02950 0.01909 -0.05398 -0.01778 -0.02613 0.00069 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85932 0.94948 0.90920 0.99790 1.16229 1.23826 0.25155 0.38548 0.39784 1.13239 0.85944 0.94729 0.92322 1.11792 1.27160 1.03731 0.41785 0.48203 0.26001 1.15941 0.83085 0.83337 0.74990 0.91100 0.92654 1.17549 0.09644 0.10311 0.33767 1.17434 0.81418 0.73596 0.62354 0.81061 0.87927 0.94472 0.03869 0.12324 0.24089 1.17450 0.81407 0.74911 0.53506 0.89183 0.76140 0.87573 0.02880 0.07126 0.11151 1.17436 0.81418 0.73566 0.62136 0.81577 0.89747 0.91447 0.04872 0.15014 0.22893 1.17448 0.81416 0.75573 0.60202 0.72727 0.90059 0.92072 0.06984 0.13242 0.15252 1.17449 0.81409 0.74545 0.54412 0.76039 0.87579 0.88947 0.03522 0.08600 0.12240 1.17423 0.81433 0.72805 0.68188 0.87819 0.92039 0.91970 0.15443 0.21595 0.20973 1.17423 0.81432 0.72825 0.67375 0.93045 0.92871 0.85995 0.20382 0.23630 0.12572 0.51449 0.24883 0.51072 0.30172 0.51743 0.26406 0.51016 0.31639 0.51313 0.25170 0.51864 0.25798 0.51456 0.30088 0.51936 0.28455 0.50792 0.28624 0.50871 0.25260 0.50878 0.27052 0.50588 0.26538 0.50805 0.27243 0.50999 0.26261 0.49089 0.17949 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.283758 -0.449052 -0.123756 -0.385445 -0.013273 -0.401080 -0.249775 -0.047416 -0.696877 -0.675495 0.236673 0.187565 0.218510 0.173455 0.235171 0.223380 0.184562 0.196093 0.205839 0.238692 0.220705 0.228741 0.219521 0.227397 0.329623 0.00000 -4.18167185e-01 -6.11239945e-01 -3.02568614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0629 -1.5536 -0.7691 2.0334 -72.4834 -62.5314 -58.5715 6.3758 -5.5996 0.7610 -7.9546 1.9974 5.9572 6.3758 -5.5996 0.7610 -59.4740 1.2704 -7.2412 6.9831 -2.7097 1.7679 12.4893 -3.5865 2.4613 0.8257 -2397.8907 -301.2578 -243.9576 21.1786 -48.7587 -9.2146 -2.6171 -42.0627 5.3032 -424.7692 -362.8606 -88.1842 18.9697 -10.3495 -14.6776 0 -480.2835975 9.893E-9 9.81E-5 -5.9140851,1.4850179,4.4290672,4.7402377,-4.1631903,0.5657795 C01 [X(C7H15N1O2)] -0.4181672 -0.6112399 -0.3025686 @ 0.000004623 -0.000137123 0.000118168 -0.000264514 0.000060674 0.000087459 -0.000068020 -0.000075569 -0.000082849 0.000076545 -0.000022603 0.000178651 0.000031944 0.000266008 -0.000315177 -0.000161334 0.000135539 0.000181025 0.000001637 -0.000085258 0.000163217 0.000381542 -0.000123527 -0.000156651 0.000041087 -0.000061840 0.000097971 -0.000105353 -0.000018775 -0.000006241 -0.000016947 -0.000045341 -0.000014536 -0.000016259 -0.000011497 -0.000054761 -0.000015789 -0.000024553 0.000061335 -0.000007771 -0.000036425 -0.000039702 0.000035378 -0.000040822 -0.000005592 -0.000002019 0.000067950 -0.000069945 -0.000001029 0.000006970 -0.000109350 -0.000020879 0.000035659 -0.000005058 0.000020015 0.000010031 0.000015845 -0.000017623 0.000028182 -0.000029062 -0.000025010 -0.000003595 -0.000027159 0.000001583 0.000024748 -0.000046418 0.000052650 -0.000012719 -0.000019205 0.000031334 0.000039220 0.000038209 0.000044210 0.000024665 0.000039825 130.0804 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000089540 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28029.inp" -scrdir="/scratch/" chk=000089540-Freq.chk nprocshared=8 mem=31GB #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 000089540 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000354 0.000102 0.027312 0.007618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.345931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.1195770540 130 300 130 40 40 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 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.824745 0.000000 2.364003 3.788613 0.000000 2.381292 4.966117 1.485837 0.000000 1.498129 6.125945 2.349937 1.539857 0.000000 3.677801 2.467499 1.472902 2.502167 3.724605 0.000000 1.468217 4.413514 1.487736 2.363151 2.401097 2.495967 0.000000 4.507159 1.478879 2.513822 3.865095 4.848598 1.548737 3.110435 0.000000 2.454471 7.407438 3.732926 2.604070 1.527369 4.966878 3.641031 6.223974 0.000000 5.079136 2.405466 3.088495 4.376337 5.234766 2.563849 3.858163 1.528047 6.719524 0.000000 3.341553 5.217228 2.137918 1.103601 2.214435 2.886711 3.318550 4.206320 3.124317 4.437965 0.000000 2.836558 5.124175 2.177859 1.118726 2.191279 2.743815 2.812144 4.246318 2.711639 5.040357 1.808680 0.000000 2.119096 6.473756 2.747650 2.179550 1.108814 4.176076 2.936182 5.113238 2.184405 5.175126 2.441249 3.089542 0.000000 3.892842 2.653227 2.155830 2.869586 4.076854 1.125746 2.752610 2.186174 5.091154 3.514282 3.434500 2.667223 4.760931 0.000000 4.414699 2.709237 2.107847 2.678533 4.105734 1.105478 3.427891 2.161166 5.273399 2.749218 2.636755 2.905744 4.458148 1.797583 0.000000 2.113435 4.433526 2.149773 3.278933 3.171229 2.989693 1.106061 3.058606 4.480666 3.567244 4.094432 3.871923 3.401789 3.412480 3.952629 0.000000 2.106108 4.315446 2.174097 2.914149 3.123720 2.656124 1.120216 3.268808 4.075829 4.366652 3.947220 2.945052 3.876581 2.443972 3.676642 1.818229 0.000000 4.228228 2.125481 2.754100 4.198977 4.905868 2.185548 2.771990 1.113151 6.263015 2.174515 4.760055 4.564389 5.210696 2.552822 3.083399 2.471254 2.800189 0.000000 3.427116 7.884375 4.262988 2.924125 2.177929 5.417062 4.485846 6.753133 1.105883 7.133078 3.062981 3.026314 2.535144 5.604739 5.507670 5.331426 4.975339 6.946455 0.000000 2.691739 8.184790 4.464158 3.539438 2.170897 5.795473 4.096161 6.922718 1.103405 7.356691 4.080575 3.743936 2.521316 5.947223 6.198573 4.765602 4.561069 6.831229 1.789687 0.000000 2.714179 7.357439 3.942664 2.842079 2.177436 4.976128 3.740369 6.302563 1.104022 7.027516 3.522843 2.511336 3.102891 4.851976 5.337411 4.702431 3.864373 6.302597 1.798026 1.788691 0.000000 4.456793 3.376004 2.732171 3.959106 4.566394 2.777842 3.435589 2.167773 6.086038 1.103452 4.014694 4.807076 4.336730 3.833643 3.037372 3.058353 4.187810 2.552304 6.497864 6.628444 6.533263 0.000000 5.718436 2.606127 3.524078 4.570463 5.611781 2.841132 4.585709 2.166539 7.041816 1.104675 4.383585 5.198666 5.521420 3.800887 2.574726 4.473739 5.095117 3.087820 7.300559 7.773778 7.365115 1.794148 0.000000 5.860340 2.685072 4.062150 5.418387 6.175504 3.519308 4.597098 2.176679 7.678411 1.103037 5.525963 6.072660 6.075401 4.345332 3.777500 4.097347 5.037393 2.483888 8.146240 8.246172 7.985506 1.803119 1.789582 0.000000 5.853980 0.992095 3.995930 5.073123 6.240204 2.634850 4.455228 2.031910 7.400604 3.279606 5.451934 5.027021 6.742626 2.382095 3.001435 4.603451 4.110372 2.393963 7.926867 8.192418 7.203839 4.148887 3.531104 3.588372 0.000000 C7H15NO2 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 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,8,5,3,2,1/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s3;s2s6;s5;s8;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.4138688 0.5746525 0.5618134 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= 4095 NPrTT= 20355 LenC2= 3900 LenP2D= 13627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.37D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.071786485628 -480.124342629907 -0.052556144279 -480.271059796885 -0.146717166977 -480.279446381239 -0.008386584354 -480.283452553169 -0.004006171930 -480.283584320942 -0.000131767773 -480.283589081613 -0.000004760671 -480.283574854782 0.000014226831 -480.283574922964 -0.000000068182 -480.283574998762 -0.000000075798 -480.283575022097 -0.000000023336 -480.283575023029 -0.000000000931 -480.283575023211 -0.000000000183 -480.283575023224 -0.000000000013 -480.283575023 14 4.779441656616e+02 -2.267443274452e+03 7.360959567127e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452190. IVT= 71340 IEndB= 71340 NGot= 4160749568 MDV= 4124421359 LenX= 4124421359 LenY= 4124404018 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= 8515 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388170. 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= 8515 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= 4.62D-15 1.28D-09 XBig12= 8.20D+01 1.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 7.78D+00 3.75D-01. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.63D-02 1.40D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 2.51D-06 1.42D-04. 33 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 1.24D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 5.70D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.219 2.516 79.093 -3.502 0.109 79.528 144.709 -0.551 131.083 -7.024 -2.128 130.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT528S 2017-06-17T09:19:55.000+02:00 -18.75873 -18.75801 -14.00162 -9.96631 -9.95311 -9.95273 -9.92961 -9.92884 -9.88963 -9.87644 -0.94551 -0.92456 -0.83357 -0.71465 -0.69317 -0.63345 -0.61989 -0.55602 -0.53616 -0.51223 -0.46232 -0.45598 -0.44190 -0.41678 -0.39932 -0.38906 -0.37891 -0.36256 -0.34610 -0.33820 -0.33278 -0.32835 -0.32047 -0.31353 -0.30826 -0.27442 -0.27316 -0.21988 -0.20240 -0.17556 0.03793 0.05274 0.06647 0.08066 0.09440 0.10944 0.11196 0.11826 0.12728 0.13661 0.14008 0.14736 0.15044 0.15629 0.16528 0.17163 0.18106 0.18937 0.19598 0.20276 0.21309 0.21758 0.22807 0.23823 0.24797 0.26906 0.27764 0.28187 0.28639 0.30632 0.31508 0.32669 0.33790 0.36140 0.36208 0.37414 0.38088 0.39560 0.41773 0.42675 0.43417 0.45607 0.46547 0.48353 0.52766 0.53601 0.61967 0.67212 0.71855 0.74212 0.81587 0.82093 0.83480 0.84667 0.87276 0.90034 0.91679 0.92917 0.93371 0.95414 0.98680 1.01440 1.02427 1.05680 1.07448 1.07792 1.08579 1.09359 1.11135 1.13371 1.14750 1.16989 1.18543 1.24457 1.29747 1.30993 1.32127 1.53949 1.67855 1.75445 22.44873 22.50278 22.52466 22.59804 22.62235 22.63579 22.64749 31.52806 41.49982 41.54468 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.283758 -0.449072 -0.123693 -0.385442 -0.013269 -0.401052 -0.249906 -0.047359 -0.696862 -0.675523 0.236665 0.187565 0.218503 0.173428 0.235164 0.223410 0.184617 0.196072 0.205832 0.238688 0.220701 0.228743 0.219519 0.227404 0.329622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.283758 -0.119449 -0.123693 0.038788 0.205234 0.007541 0.158122 0.148713 -0.031641 0.000143 0.00000 -4.25898690e-01 -5.85878392e-01 -3.39530699e-01 1.08218535e+02 2.51601867e+00 7.90930137e+01 -3.50222605e+00 1.08901972e-01 7.95281029e+01 -22.9286 -12.4011 -6.1832 -0.0005 0.0003 0.0008 26.0283 56.2843 68.1018 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 24.2220 56.2424 67.8975 98.9273 161.6492 201.7879 209.0429 261.8304 298.6541 310.5434 337.2669 358.8650 416.5154 450.5249 461.3397 590.6126 652.6731 776.9778 836.7447 858.1633 892.5710 908.2011 928.5618 941.2445 988.8888 1042.5088 1061.2022 1065.6601 1078.2083 1096.4660 1122.4478 1137.2729 1140.2722 1161.7181 1188.1989 1207.5635 1232.4834 1257.6191 1286.2496 1296.6638 1319.8945 1356.2922 1359.8077 1373.4541 1377.2854 1390.5345 1400.6073 1453.2899 1460.4265 1460.4526 1471.4849 1477.9902 1478.9172 1501.5121 2798.8578 2844.1329 2872.2243 2937.7446 2983.7746 2989.9262 2995.0162 3006.7204 3041.7231 3052.3125 3086.6183 3095.7373 3100.2789 3106.2527 3540.6752 3.3936 3.1946 2.6520 3.5451 2.6450 1.0866 1.0921 2.6268 2.7500 1.3934 2.5385 2.1623 2.8047 2.2598 2.3698 3.7190 5.9530 3.6086 2.7222 4.1804 1.9376 1.6228 1.7675 1.5105 3.1468 2.2245 2.2375 1.8994 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