Gaussian 09 GINC-KIMIK2120 CBGUSER 000112961 EM64L-G09RevD.01 8-Aug-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 126.0917 1 1 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-403.inp" -scrdir="/scratch/" chk=000112961.chk nprocshared=8 mem=21GB #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 000112961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 2 8 3 7 4 5 6 11 12 13 14 15 16 17 18 19 9 20 9 10 21 22 23 24 1.3877 1.3763 1.4947 1.338 1.5402 1.5404 1.5412 1.0957 1.0951 1.0958 1.0952 1.0958 1.0958 1.0955 1.0958 1.0958 1.4158 1.0792 1.3919 1.4717 1.0798 1.0945 1.0943 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 4 4 5 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 9 1 1 9 7 7 8 8 8 8 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 3 7 7 4 5 6 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 9 10 10 8 21 21 22 23 24 23 24 24 101.9835 121.8267 113.9049 124.2683 109.5757 109.5892 113.05 109.774 107.4029 107.3805 111.423 111.6257 110.7041 107.4296 108.1242 107.3496 111.6014 111.4301 110.6973 107.4519 107.3435 108.1333 111.8369 110.7537 110.7583 108.053 108.0547 107.2115 106.6815 124.6184 128.7001 113.0007 115.2069 131.7923 104.4293 128.5298 127.0409 111.1974 110.5316 110.5257 108.0629 108.053 108.368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 2 2 1 1 1 7 7 7 1 1 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 20 20 1 1 10 10 1 1 1 9 9 9 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 8 8 3 3 3 3 3 3 7 7 7 7 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 7 9 10 4 5 6 4 5 6 9 20 9 20 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 21 8 21 7 21 7 21 22 23 24 22 23 24 179.8898 0.0076 -0.0088 179.9918 -119.8766 119.6144 -0.1216 59.9932 -60.5159 179.7482 -0.0036 179.9902 -179.8826 0.1113 177.8071 -62.0818 57.4406 -61.7963 58.3148 177.8373 54.6492 174.7603 -65.7173 61.9769 -177.8953 -57.5173 -58.4115 61.7162 -177.9057 -174.8711 -54.7433 65.6347 -179.9958 -59.4075 59.4106 -59.0011 61.5872 -179.5947 59.0079 179.5962 -61.5857 -0.002 -179.9958 -179.9955 0.0107 0.007 -179.999 -179.9937 0.0002 179.9903 -59.9857 59.9825 -0.0089 120.0151 -120.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3794 LenP2D= 13420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00241 0.00437 0.01140 0.01293 0.01604 0.01913 0.02028 0.02147 0.02236 0.03953 0.05154 0.05250 0.05253 0.05538 0.05713 0.05717 0.05787 0.06345 0.07456 0.07553 0.15029 0.15302 0.15385 0.15567 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16044 0.16357 0.16697 0.18736 0.23641 0.24921 0.26077 0.28491 0.28824 0.29642 0.33846 0.34143 0.34152 0.34153 0.34159 0.34180 0.34189 0.34224 0.34271 0.34280 0.34304 0.34316 0.35518 0.35962 0.36076 0.36568 0.40807 0.44591 0.45957 0.50666 0.53980 RFO step: Lambda=-3.29667138D-06. 1 2 3 0.00240169 0.00000323 0.00000000 0.00000177 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.71269 2.66146 2.89044 2.54487 2.93100 2.93104 2.91628 2.08421 2.08661 2.08439 2.08659 2.08422 2.08440 2.08382 2.08279 2.08275 2.68415 2.05721 2.63534 2.80940 2.05244 2.07961 2.08765 2.08765 1.85618 2.06458 1.89136 2.32725 1.86395 1.86417 1.89989 1.95049 1.94070 1.94070 1.89242 1.95789 1.94567 1.87492 1.88613 1.90409 1.95769 1.89257 1.94558 1.87513 1.90404 1.88614 1.87722 1.95611 1.95614 1.88425 1.88417 1.90310 1.91612 2.11133 2.25573 1.89999 2.02652 2.35668 1.86113 2.20819 2.21387 1.91680 1.94110 1.94112 1.89411 1.89412 1.87510 -3.14066 -0.00015 0.00008 -3.14147 -2.10347 2.09038 -0.00661 1.03954 -1.04980 3.13639 0.00015 -3.14146 3.14044 -0.00117 -3.13466 -1.06698 1.07433 -1.10192 0.96576 3.10707 1.07808 -3.13742 -0.99611 1.06607 3.13399 -1.07496 -0.96654 1.10138 -3.10757 3.13664 -1.07862 0.99561 -3.14128 -1.07288 1.07359 -1.09257 0.97583 3.12230 1.09292 -3.12186 -0.97540 -0.00010 3.14144 3.14151 -0.00013 0.00001 -3.14154 3.14155 0.00001 3.14143 -1.04478 1.04442 -0.00011 2.09686 -2.09711 0.00023 -0.00029 0.00049 -0.00042 -0.00024 -0.00024 0.00008 -0.00005 0.00011 0.00009 0.00011 -0.00005 0.00009 -0.00006 0.00009 0.00009 0.00060 0.00000 -0.00012 0.00010 0.00002 -0.00004 0.00004 0.00005 0.00005 0.00032 -0.00006 -0.00026 -0.00006 -0.00006 0.00008 0.00005 -0.00001 -0.00001 -0.00003 0.00010 0.00004 -0.00003 0.00000 -0.00009 0.00009 -0.00003 0.00004 -0.00002 -0.00008 -0.00001 0.00013 0.00008 0.00009 -0.00009 -0.00009 -0.00012 0.00008 0.00011 -0.00020 0.00016 -0.00005 -0.00011 -0.00024 0.00016 0.00008 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00004 0.00003 0.00005 0.00005 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00079 -0.00010 0.00117 -0.00049 -0.00005 -0.00005 -0.00060 -0.00010 -0.00018 -0.00016 -0.00018 -0.00010 -0.00016 -0.00003 -0.00014 -0.00014 0.00024 -0.00007 -0.00024 -0.00001 -0.00011 -0.00012 -0.00016 -0.00016 -0.00018 -0.00030 -0.00001 0.00031 -0.00024 -0.00022 -0.00072 0.00042 0.00034 0.00034 0.00036 0.00009 0.00002 -0.00025 -0.00012 -0.00011 0.00008 0.00036 0.00002 -0.00024 -0.00011 -0.00012 0.00009 0.00004 0.00004 -0.00012 -0.00012 0.00006 0.00001 0.00004 -0.00004 0.00008 -0.00023 0.00015 0.00010 -0.00012 0.00002 0.00058 -0.00019 -0.00019 -0.00013 -0.00013 0.00005 0.00008 -0.00001 0.00001 0.00002 -0.00020 -0.00044 -0.00033 -0.00008 -0.00033 -0.00021 0.00001 -0.00001 -0.00009 -0.00011 -0.00011 -0.00013 -0.00020 -0.00029 -0.00032 -0.00038 0.00071 0.00069 0.00062 0.00023 0.00022 0.00031 0.00042 0.00041 0.00050 -0.00058 -0.00059 -0.00050 0.00004 -0.00003 0.00011 -0.00049 -0.00056 -0.00042 0.00055 0.00048 0.00062 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00011 0.00000 0.00010 -0.00009 0.00056 -0.00061 0.00185 -0.00074 -0.00105 -0.00103 0.00035 -0.00011 0.00036 0.00030 0.00036 -0.00010 0.00030 -0.00013 0.00028 0.00026 0.00135 0.00004 -0.00024 0.00026 0.00008 -0.00012 0.00016 0.00016 -0.00016 0.00125 -0.00023 -0.00102 -0.00113 -0.00104 0.00098 0.00021 0.00042 0.00046 -0.00030 0.00065 0.00022 -0.00011 0.00000 -0.00049 0.00054 -0.00022 0.00020 -0.00001 -0.00051 -0.00003 0.00094 0.00050 0.00051 -0.00053 -0.00054 -0.00094 0.00056 0.00076 -0.00131 0.00091 -0.00042 -0.00049 -0.00108 0.00075 0.00032 0.00024 0.00004 0.00003 -0.00026 -0.00026 0.00020 0.00047 -0.00009 0.00008 0.00010 -0.00321 -0.00233 -0.00282 -0.00247 -0.00159 -0.00208 0.00008 0.00007 -0.00061 -0.00062 -0.00116 -0.00111 -0.00111 -0.00297 -0.00292 -0.00292 -0.00189 -0.00183 -0.00183 0.00083 0.00101 0.00096 0.00270 0.00287 0.00282 0.00164 0.00182 0.00176 0.00057 0.00081 0.00033 0.00003 0.00027 -0.00021 0.00096 0.00120 0.00073 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00003 -0.00018 0.00012 -0.00001 -0.00015 0.00015 0.00136 -0.00071 0.00302 -0.00122 -0.00110 -0.00108 -0.00025 -0.00021 0.00018 0.00014 0.00018 -0.00020 0.00015 -0.00016 0.00014 0.00012 0.00159 -0.00003 -0.00048 0.00024 -0.00004 -0.00024 0.00000 0.00000 -0.00034 0.00094 -0.00023 -0.00071 -0.00137 -0.00126 0.00026 0.00063 0.00075 0.00080 0.00006 0.00073 0.00024 -0.00036 -0.00012 -0.00060 0.00061 0.00014 0.00022 -0.00024 -0.00062 -0.00015 0.00104 0.00053 0.00055 -0.00065 -0.00066 -0.00087 0.00056 0.00080 -0.00136 0.00099 -0.00065 -0.00034 -0.00098 0.00063 0.00035 0.00081 -0.00015 -0.00016 -0.00039 -0.00039 0.00025 0.00055 -0.00011 0.00008 0.00011 -0.00340 -0.00277 -0.00314 -0.00255 -0.00191 -0.00229 0.00009 0.00006 -0.00070 -0.00073 -0.00127 -0.00124 -0.00131 -0.00327 -0.00323 -0.00330 -0.00118 -0.00115 -0.00121 0.00107 0.00123 0.00126 0.00312 0.00329 0.00332 0.00106 0.00122 0.00126 0.00060 0.00077 0.00044 -0.00047 -0.00030 -0.00063 0.00151 0.00168 0.00135 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00002 -0.00007 -0.00006 -0.00004 -0.00009 0.00001 0.00000 -0.00005 0.00005 2.71405 2.66075 2.89346 2.54364 2.92991 2.92996 2.91603 2.08400 2.08679 2.08452 2.08677 2.08402 2.08455 2.08366 2.08292 2.08287 2.68574 2.05718 2.63487 2.80965 2.05240 2.07937 2.08766 2.08765 1.85584 2.06552 1.89112 2.32654 1.86258 1.86291 1.90015 1.95111 1.94145 1.94149 1.89249 1.95862 1.94591 1.87456 1.88601 1.90349 1.95830 1.89271 1.94580 1.87489 1.90341 1.88599 1.87826 1.95664 1.95668 1.88361 1.88351 1.90222 1.91669 2.11213 2.25437 1.90098 2.02587 2.35634 1.86015 2.20882 2.21421 1.91762 1.94095 1.94095 1.89372 1.89373 1.87535 -3.14011 -0.00025 0.00017 -3.14135 -2.10687 2.08760 -0.00976 1.03699 -1.05172 3.13411 0.00024 -3.14139 3.13973 -0.00190 -3.13594 -1.06822 1.07302 -1.10519 0.96253 3.10377 1.07690 -3.13857 -0.99732 1.06713 3.13521 -1.07370 -0.96341 1.10467 -3.10425 3.13771 -1.07740 0.99687 -3.14068 -1.07210 1.07402 -1.09304 0.97554 3.12166 1.09443 -3.12018 -0.97405 -0.00014 3.14139 3.14150 -0.00016 -0.00003 -3.14155 3.14148 -0.00005 3.14138 -1.04488 1.04444 -0.00012 2.09681 -2.09706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000596 0.000116 0.008427 0.002402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.823907e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 2 8 3 7 4 5 6 11 12 13 14 15 16 17 18 19 9 20 9 10 21 22 23 24 1.4355 1.4084 1.5296 1.3467 1.551 1.551 1.5432 1.1029 1.1042 1.103 1.1042 1.1029 1.103 1.1027 1.1022 1.1021 1.4204 1.0886 1.3946 1.4867 1.0861 1.1005 1.1047 1.1047 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-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 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 2 1 1 3 2 2 2 4 4 5 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 9 1 1 9 7 7 8 8 8 8 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 3 7 7 4 5 6 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 9 10 10 8 21 21 22 23 24 23 24 24 106.3514 118.2918 108.3668 133.3413 106.7963 106.8092 108.8554 111.7547 111.1937 111.1939 108.4279 112.1785 111.4786 107.4248 108.0676 109.0964 112.1672 108.4363 111.4734 107.4371 109.0932 108.0679 107.5568 112.0766 112.0783 107.9598 107.9548 109.0394 109.7858 120.9705 129.2438 108.8612 116.1108 135.028 106.6348 126.52 126.8452 109.8247 111.2168 111.2179 108.5243 108.5251 107.4352 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 8 8 2 2 1 1 1 7 7 7 1 1 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 20 20 1 1 10 10 1 1 1 9 9 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 8 8 3 3 3 3 3 3 7 7 7 7 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 9 9 9 9 9 9 9 9 10 10 10 10 10 3 7 9 10 4 5 6 4 5 6 9 20 9 20 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 21 8 21 7 21 7 21 22 23 24 22 23 -179.9464 -0.0084 0.0048 -179.9929 -120.5199 119.7697 -0.3788 59.5611 -60.1493 179.7022 0.0089 -179.9921 179.9337 -0.0673 -179.6028 -61.1335 61.5547 -63.1353 55.334 178.0222 61.7697 -179.761 -57.0728 61.0811 179.5641 -61.5909 -55.3786 63.1044 -178.0506 179.7165 -61.8005 57.0445 -179.9822 -61.4713 61.5121 -62.5998 55.9111 178.8945 62.6196 -178.8696 -55.8862 -0.0058 179.9913 179.9953 -0.0076 0.0004 -179.9967 179.9974 0.0003 179.9905 -59.8617 59.8411 -0.0064 120.1413 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.387740 0.000000 2.519447 1.494687 0.000000 3.566883 2.479736 1.540231 0.000000 3.565305 2.480081 1.540401 2.520016 0.000000 2.840047 2.532480 1.541243 2.483493 2.483274 0.000000 2.284900 1.337968 2.505263 3.060059 3.064580 3.808036 0.000000 1.376252 2.147787 3.592301 4.464734 4.465651 4.184530 2.219078 0.000000 2.308388 2.209597 3.661032 4.300901 4.304730 4.695045 1.415843 1.391947 0.000000 2.405229 3.532758 4.887289 5.787218 5.787163 5.176797 3.677177 1.471686 2.614147 0.000000 4.471191 3.442984 2.192190 1.095704 2.793461 2.689651 4.093095 5.481889 5.369122 6.771660 0.000000 4.030044 2.766475 2.194291 1.095135 2.768299 3.458959 2.841733 4.653985 4.154445 6.061774 1.765994 0.000000 3.501383 2.716148 2.183201 1.095761 3.481062 2.771119 3.324320 4.347480 4.326944 5.536908 1.774327 1.765135 0.000000 4.027426 2.765692 2.194159 2.768755 1.095162 3.458731 2.845370 4.653432 4.156990 6.060241 3.137831 2.565616 3.772253 0.000000 4.470348 3.443384 2.192470 2.792983 1.095757 2.690227 4.096398 5.482958 5.372276 6.772062 2.619612 3.135991 3.807471 1.766311 0.000000 3.498791 2.717088 2.183328 3.481070 1.095845 2.770063 3.332292 4.349586 4.334286 5.537177 3.807545 3.772366 4.332131 1.765155 1.774540 0.000000 3.931183 3.484820 2.198119 2.731296 2.731009 1.095531 4.672330 5.264288 5.687649 6.271481 2.475839 3.727675 3.138078 3.727888 2.476310 3.136729 0.000000 2.772015 2.798411 2.184737 2.736778 3.454600 1.095784 4.081411 4.098537 4.778423 4.923370 3.027727 3.770853 2.571271 4.329198 3.713871 3.774537 1.773406 0.000000 2.770518 2.798505 2.184796 3.454750 2.736501 1.095784 4.083606 4.099100 4.780650 4.923220 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1.08203 1.10503 1.12489 1.14996 1.20255 1.28104 1.57104 22.14991 22.28721 22.35480 22.45831 22.48047 22.48876 22.49520 22.50624 31.21299 41.30089 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 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 -19.07423 -14.30344 -10.17201 -10.15606 -10.12506 -10.10393 -10.05861 -10.03272 -10.03266 -10.02821 -1.30063 -1.05244 -0.95958 -0.90108 -0.83193 -0.79667 -0.77722 -0.76139 -0.73120 -0.72188 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13261 0.85884 0.98387 0.93259 0.97421 1.12741 1.26055 0.12431 0.28004 0.41344 1.15939 0.83079 0.86188 0.66291 0.96115 0.91041 1.13572 0.09039 0.02314 0.38041 1.17443 0.81403 0.74397 0.44316 0.68309 0.93427 0.92123 0.01299 0.05083 0.02090 1.17421 0.81429 0.72728 0.69460 0.93375 0.92306 0.87264 0.20658 0.17652 0.12379 1.17421 0.81429 0.72728 0.69454 0.93358 0.92353 0.87216 0.20609 0.17718 0.12340 1.17419 0.81427 0.72385 0.71040 0.94863 0.83637 0.94936 0.22059 0.09422 0.20203 1.17439 0.81414 0.78537 0.42885 0.95151 0.89505 0.75058 0.01383 0.08260 0.16297 1.17455 0.81392 0.80077 0.28516 0.81548 0.91293 0.77500 -0.11433 -0.01799 0.18564 1.17429 0.81417 0.75369 0.56711 0.91971 0.92503 0.81454 0.10552 0.09606 0.21939 1.17408 0.81436 0.72682 0.71909 0.88223 0.93919 0.96388 0.13546 0.18282 0.20038 0.50688 0.23069 0.51568 0.26366 0.51097 0.24545 0.51566 0.26355 0.50686 0.23089 0.51094 0.24552 0.50693 0.23774 0.51144 0.25001 0.51143 0.24994 0.50183 0.16001 0.50137 0.17908 0.50346 0.22026 0.50199 0.21385 0.50198 0.21388 -1.5969 1.4860 0.0024 2.1814 -30.0668 -48.8170 -57.6535 0.1802 0.0004 0.0003 15.4456 -3.3045 -12.1411 0.1802 0.0004 0.0003 -43.8729 17.4238 -0.0100 -12.2836 -7.6396 0.0246 -0.7276 -3.1748 -0.0084 -0.0014 -1154.0760 -380.1802 -225.4405 -6.4678 0.0331 -15.5581 -0.0212 0.0028 0.0183 -268.3008 -272.9616 -109.1091 0.0174 0.0047 6.0101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435494 0.000000 2.545881 1.529555 0.000000 3.574134 2.473113 1.551019 0.000000 3.568388 2.473335 1.551039 2.568004 0.000000 2.715794 2.499361 1.543230 2.553015 2.553033 0.000000 2.256653 1.346686 2.642083 3.179991 3.184332 3.830209 0.000000 1.408385 2.276519 3.717336 4.572796 4.568773 4.115599 2.257526 0.000000 2.279964 2.264084 3.778383 4.408292 4.408923 4.648322 1.420392 1.394563 0.000000 2.456980 3.666359 4.988126 5.878810 5.872344 5.049324 3.735686 1.486672 2.662416 0.000000 4.472263 3.433180 2.168777 1.102917 2.816224 2.789361 4.216316 5.582332 5.476686 6.847245 0.000000 4.046710 2.747971 2.217631 1.104185 2.812558 3.526699 2.974335 4.788704 4.294006 6.195685 1.779049 0.000000 3.521839 2.740614 2.207966 1.103010 3.533258 2.798648 3.443520 4.457613 4.436971 5.628845 1.785396 1.797989 0.000000 4.040981 2.747633 2.217500 2.812717 1.104176 3.526617 2.978397 4.784113 4.293948 6.188760 3.159221 2.605805 3.829560 0.000000 4.467805 3.433415 2.168908 2.816101 1.102923 2.789766 4.219577 5.579120 5.477205 6.841808 2.614615 3.158510 3.828796 1.779186 0.000000 3.511940 2.741115 2.207924 3.533228 1.103019 2.798372 3.450694 4.450753 4.438362 5.617444 3.828709 3.829610 4.387521 1.797953 1.785412 0.000000 3.814956 3.444106 2.150391 2.781042 2.781224 1.102708 4.719590 5.209610 5.666576 6.146255 2.562226 3.791830 3.138240 3.792100 2.562846 3.138115 0.000000 2.654379 2.781637 2.207910 2.796444 3.525521 1.102163 4.077117 4.003034 4.699986 4.765315 3.128484 3.824335 2.589429 4.393303 3.805662 3.818149 1.783323 0.000000 2.649338 2.781986 2.207917 3.525502 2.796287 1.102145 4.079692 4.000192 4.700699 4.760150 3.805198 4.393426 3.818467 3.823994 3.128691 2.588940 1.783252 1.795001 0.000000 3.291895 2.123093 2.962104 3.172111 3.181675 4.385376 1.088631 3.322793 2.271356 4.784696 4.126947 2.609667 3.617045 2.620914 4.134218 3.631753 5.112155 4.745236 4.749842 0.000000 3.332298 3.308052 4.793003 5.306501 5.308324 5.729315 2.243492 2.222824 1.086103 3.102916 6.385255 5.036620 5.320241 5.037847 6.386751 5.323717 6.736216 5.769054 5.770524 2.755587 0.000000 3.382113 4.404124 5.833791 6.643206 6.638080 6.057671 4.159685 2.128607 2.846912 1.100482 7.664594 6.819223 6.393231 6.813418 7.660237 6.384335 7.159861 5.796431 5.792726 5.112223 2.881615 0.000000 2.762920 4.052447 5.231405 6.335244 5.955345 5.097658 4.298079 2.149277 3.362428 1.104739 7.223118 6.739682 6.192894 6.377826 6.886446 5.511399 6.159778 4.921281 4.578124 5.352079 3.851599 1.789974 0.000000 2.762788 4.052308 5.231644 5.964999 6.329258 5.094873 4.298085 2.149288 3.362505 1.104736 6.894827 6.389392 5.526773 6.734967 7.218162 6.180416 6.157636 4.580542 4.910758 5.352121 3.851724 1.789981 1.781080 0.000000 2.5385544 0.8651207 0.7604955 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= 126 126 126 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3786 LenP2D= 13381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.063524101742 -442.052046079279 0.011478022464 -442.301652912740 -0.249606833461 -442.321141489111 -0.019488576371 -442.345900447081 -0.024758957970 -442.347746874331 -0.001846427249 -442.347789668703 -0.000042794372 -442.347798485806 -0.000008817103 -442.347800885150 -0.000002399345 -442.347954292597 -0.000153407447 -442.347954432412 -0.000000139815 -442.347954451121 -0.000000018709 -442.347954476491 -0.000000025370 -442.347954479102 -0.000000002611 -442.347954479242 -0.000000000139 -442.347954479272 -0.000000000030 -442.347954479264 0.000000000008 -442.347954479 17 4.406814309151e+02 -2.141716184842e+03 6.955428934805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28266483e-01 5.84654227e-01 9.46345592e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000790017 0.007959791 0.000003672 0.066180783 0.016378769 0.000057814 0.035740147 -0.017462571 -0.000083745 -0.009556371 0.006800637 0.007019068 -0.009631204 0.006753753 -0.007054786 -0.019474415 -0.005762250 0.000040594 -0.024647601 -0.004978485 -0.000015860 -0.044857630 0.000589531 0.000026198 0.004524156 -0.005945988 -0.000035213 -0.005319226 -0.000465592 0.000032300 0.002541930 -0.002344685 -0.003052157 0.000936643 0.007411611 0.000352853 -0.000900477 -0.003029998 0.005574824 0.000940786 0.007398951 -0.000418221 0.002507370 -0.002303847 0.003070239 -0.000860405 -0.003054465 -0.005502320 0.002897477 0.004605920 -0.000015640 -0.000559033 -0.003902877 0.005280866 -0.000552246 -0.003925458 -0.005248429 0.007140675 0.001513865 -0.000004100 -0.002839174 0.002375231 -0.000000336 -0.002060714 0.002959232 -0.000007603 -0.001476074 -0.005785652 -0.004484114 -0.001465417 -0.005785423 0.004464096 0.066180783 0.011991966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.362337081373 -442.362365199897 -0.000028118524 -442.362355167818 0.000010032079 -442.362368459688 -0.000013291870 -442.362368886263 -0.000000426575 -442.362368893372 -0.000000007109 -442.362368894462 -0.000000001090 -442.362368894672 -0.000000000210 -442.362368894708 -0.000000000037 -442.362368894709 0.000000000000 -442.362368895 10 4.402284158130e+02 -2.128502470559e+03 6.894042405416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -19.053794 -14.297923 -10.172090 -10.152879 -10.132549 -10.101928 -10.063821 -10.037134 -10.037042 -10.031717 -1.258826 -1.035070 -0.946449 -0.895318 -0.828687 -0.784741 -0.775647 -0.757844 -0.723482 -0.708319 -0.624814 -0.621926 -0.593049 -0.582112 -0.556593 -0.550522 -0.543481 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3.107710 3.432011 5.337926 57.406781 57.406032 57.419047 57.393003 57.398142 57.371778 57.390493 57.391057 80.070334 105.842785 4.402284158130D+02 PT415S Tue Aug 8 23:14:32 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 22 23 24 O N C C C C C C C C H H H H H H H H H H H H H H -0.087869 -0.016187 0.201097 -0.646703 -0.646258 -0.673909 -0.059286 0.368874 -0.389500 -0.738307 0.262426 0.220658 0.243586 0.220792 0.262247 0.243539 0.255329 0.238556 0.238628 0.338154 0.319551 0.276276 0.284166 0.284141 1.00000 -10.10193 -10.06382 -10.03713 -10.03704 -10.03172 -1.25883 -1.03507 -0.94645 -0.89532 -0.82869 -0.78474 -0.77565 -0.75784 -0.72348 -0.70832 -0.62481 -0.62193 -0.59305 -0.58211 -0.55659 -0.55052 -0.54348 -0.53475 -0.52783 -0.51075 -0.49607 -0.48896 -0.48295 -0.47024 -0.46709 -0.45337 -0.45115 -0.41609 -0.26396 -0.19526 -0.17432 -0.08801 -0.07939 -0.06445 -0.04632 -0.03159 -0.02320 -0.02190 -0.01647 -0.01480 -0.00666 0.01748 0.01798 0.02305 0.02663 0.02955 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13264 0.85887 0.98195 0.93942 0.96165 1.12284 1.25450 0.14778 0.30878 0.43042 1.15956 0.83065 0.87074 0.69139 0.94377 0.89083 1.11618 0.08740 0.03337 0.37902 1.17457 0.81394 0.75168 0.46846 0.65783 0.91954 0.91840 0.04077 0.03712 0.01356 1.17423 0.81432 0.72625 0.70509 0.92899 0.92148 0.86698 0.20003 0.17851 0.12313 1.17423 0.81432 0.72627 0.70491 0.92919 0.92212 0.86607 0.19998 0.17929 0.12210 1.17420 0.81428 0.72453 0.71616 0.95047 0.82808 0.94870 0.20812 0.08751 0.20962 1.17442 0.81418 0.78551 0.43447 0.93234 0.90212 0.75363 0.02293 0.08740 0.16795 1.17464 0.81391 0.80174 0.30549 0.78625 0.91784 0.76402 -0.11120 -0.03257 0.18630 1.17430 0.81419 0.75455 0.55792 0.91334 0.92395 0.81701 0.10243 0.09057 0.22588 1.17412 0.81438 0.72605 0.73236 0.87725 0.92626 0.96093 0.13853 0.17311 0.20532 0.50433 0.23733 0.51013 0.26781 0.50715 0.24803 0.51010 0.26759 0.50434 0.23748 0.50716 0.24816 0.50465 0.24773 0.50759 0.25122 0.50760 0.25111 0.49994 0.17634 0.49963 0.18646 0.50047 0.22585 0.49736 0.21826 0.49736 0.21825 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 O N C C C C C C C C H H H H H H H H H H H H H H -0.138842 -0.002906 0.204141 -0.639002 -0.638477 -0.661672 -0.074956 0.393581 -0.374138 -0.728326 0.258346 0.222068 0.244825 0.222305 0.258183 0.244682 0.247625 0.241195 0.241296 0.323720 0.313908 0.273679 0.284379 0.284386 1.00000 -5.66055168e-01 5.74232730e-01 1.37776097e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4388 1.4596 0.0035 2.0495 -28.9479 -48.0313 -57.5203 0.8909 0.0169 0.0164 15.8852 -3.1981 -12.6871 0.8909 0.0169 0.0164 -47.2354 14.1671 -0.0924 -13.3161 -9.2833 -0.0450 -0.0344 -4.4208 -0.0021 -0.0181 -1171.6412 -390.1948 -228.8039 -5.9830 -0.1453 -19.7214 -0.1133 -0.2735 -0.1557 -271.2083 -278.1938 -111.9738 0.0135 -0.0973 3.7631 0 -442.3623689 3.987E-9 2.514E-4 11.8102821,-2.3777082,-9.4325739,0.6623303,0.012537,0.012214 C01 [X(C8H14N1O1)] -0.7270957 0.6170699 0.0004574 @ -0.000558201 0.000012289 -0.000015448 -0.000500196 0.000445096 0.000038062 0.000835357 0.000048298 -0.000021346 -0.000130701 -0.000153950 -0.000363069 -0.000108917 -0.000158133 0.000356454 0.000238251 0.000261868 0.000004289 0.001033265 -0.000566390 -0.000000872 0.000626273 0.000052750 -0.000003174 -0.000821707 0.000090957 -0.000005593 -0.000068669 0.000052857 0.000000867 -0.000049386 0.000004312 -0.000007158 0.000014857 0.000108625 0.000081328 -0.000043270 0.000022830 0.000100257 0.000002314 0.000105925 -0.000077650 -0.000049337 -0.000001720 0.000001600 -0.000043881 0.000020068 -0.000101675 -0.000084075 -0.000093049 0.000001988 -0.000047591 -0.000126640 0.000028555 -0.000041857 -0.000126306 -0.000023849 -0.000123635 0.000081412 0.000006004 -0.000038556 -0.000014780 -0.000000818 0.000009176 -0.000061768 0.000000281 -0.000025079 -0.000002365 -0.000050086 -0.000024436 -0.000002187 0.000051052 126.0917 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000112961 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 1 1 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9860.inp" -scrdir="/scratch/" chk=000112961-Freq.chk nprocshared=8 mem=21GB #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 000112961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001076 0.000256 0.024912 0.007330 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.505513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.5074341817 128 296 128 38 38 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 24 24 24 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 0 126.0917 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435495 0.000000 2.545881 1.529554 0.000000 3.574134 2.473113 1.551019 0.000000 3.568389 2.473335 1.551039 2.568004 0.000000 2.715793 2.499360 1.543230 2.553014 2.553033 0.000000 2.256653 1.346686 2.642083 3.179992 3.184333 3.830209 0.000000 1.408385 2.276520 3.717337 4.572796 4.568773 4.115599 2.257526 0.000000 2.279964 2.264084 3.778383 4.408293 4.408924 4.648322 1.420392 1.394563 0.000000 2.456980 3.666359 4.988126 5.878810 5.872345 5.049324 3.735686 1.486671 2.662415 0.000000 4.472262 3.433179 2.168777 1.102916 2.816224 2.789360 4.216315 5.582332 5.476686 6.847245 0.000000 4.046710 2.747971 2.217631 1.104186 2.812558 3.526699 2.974334 4.788705 4.294005 6.195684 1.779049 0.000000 3.521840 2.740615 2.207967 1.103010 3.533259 2.798649 3.443520 4.457614 4.436971 5.628845 1.785396 1.797989 0.000000 4.040981 2.747633 2.217499 2.812718 1.104176 3.526617 2.978397 4.784113 4.293948 6.188760 3.159221 2.605805 3.829560 0.000000 4.467805 3.433415 2.168908 2.816101 1.102922 2.789766 4.219576 5.579120 5.477205 6.841808 2.614615 3.158511 3.828796 1.779186 0.000000 3.511940 2.741114 2.207924 3.533228 1.103019 2.798372 3.450694 4.450753 4.438361 5.617444 3.828708 3.829610 4.387521 1.797953 1.785412 0.000000 3.814956 3.444106 2.150391 2.781042 2.781224 1.102708 4.719590 5.209610 5.666576 6.146255 2.562226 3.791830 3.138240 3.792100 2.562846 3.138115 0.000000 2.654378 2.781637 2.207910 2.796444 3.525521 1.102163 4.077116 4.003034 4.699986 4.765315 3.128484 3.824335 2.589429 4.393303 3.805662 3.818149 1.783323 0.000000 2.649339 2.781986 2.207917 3.525501 2.796287 1.102145 4.079692 4.000192 4.700699 4.760150 3.805197 4.393426 3.818468 3.823993 3.128691 2.588939 1.783252 1.795001 0.000000 3.291896 2.123093 2.962103 3.172111 3.181676 4.385376 1.088632 3.322794 2.271356 4.784696 4.126946 2.609667 3.617045 2.620913 4.134217 3.631753 5.112154 4.745236 4.749842 0.000000 3.332299 3.308053 4.793003 5.306501 5.308325 5.729315 2.243491 2.222825 1.086103 3.102916 6.385254 5.036620 5.320241 5.037846 6.386750 5.323717 6.736216 5.769054 5.770524 2.755587 0.000000 3.382114 4.404125 5.833791 6.643206 6.638081 6.057671 4.159684 2.128607 2.846911 1.100482 7.664594 6.819223 6.393232 6.813418 7.660237 6.384334 7.159861 5.796431 5.792727 5.112223 2.881616 0.000000 2.762920 4.052448 5.231406 6.335244 5.955346 5.097658 4.298079 2.149276 3.362428 1.104739 7.223117 6.739682 6.192895 6.377826 6.886446 5.511398 6.159778 4.921281 4.578124 5.352080 3.851599 1.789975 0.000000 2.762788 4.052309 5.231645 5.965000 6.329258 5.094873 4.298085 2.149288 3.362504 1.104736 6.894827 6.389392 5.526774 6.734967 7.218162 6.180416 6.157636 4.580542 4.910758 5.352122 3.851724 1.789981 1.781079 0.000000 C8H14NO(1+) 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 0 126.0917 AuxInfo=1/0/N:10,4,5,6,9,7,8,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3/rA:24ONCCCCC3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s2;s1;s7s8;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5385547 0.8651206 0.7604955 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= 3916 NPrTT= 19558 LenC2= 3786 LenP2D= 13381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.097501988566 -442.090896544560 0.006605444006 -442.306337307352 -0.215440762792 -442.318155446290 -0.011818138938 -442.360328146604 -0.042172700314 -442.362166433869 -0.001838287265 -442.362224598320 -0.000058164451 -442.362260951605 -0.000036353284 -442.362265477352 -0.000004525747 -442.362381474283 -0.000115996932 -442.362381590382 -0.000000116099 -442.362381624221 -0.000000033838 -442.362381652863 -0.000000028642 -442.362381656086 -0.000000003223 -442.362381656500 -0.000000000414 -442.362381656531 -0.000000000031 -442.362381656525 0.000000000005 -442.362381657 17 4.402283080841e+02 -2.128502318337e+03 6.894041944151e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35174178. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 1.84D+02 1.03D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 6.28D+01 2.23D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 3.53D-01 7.38D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 4.02D-05 7.25D-04. 32 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 4.93D-09 8.85D-06. 2 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 3.34D-13 6.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 322 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.655 -3.617 92.079 0.002 0.000 66.842 203.182 -9.673 175.312 0.001 -0.001 100.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.600S Tue Aug 8 23:18:44 2017 -19.05379 -14.29793 -10.17209 -10.15288 -10.13255 -10.10193 -10.06382 -10.03714 -10.03704 -10.03172 -1.25882 -1.03507 -0.94645 -0.89532 -0.82869 -0.78474 -0.77565 -0.75784 -0.72348 -0.70832 -0.62481 -0.62192 -0.59305 -0.58211 -0.55659 -0.55052 -0.54348 -0.53475 -0.52783 -0.51075 -0.49607 -0.48896 -0.48295 -0.47024 -0.46709 -0.45337 -0.45116 -0.41608 -0.26396 -0.19526 -0.17433 -0.08801 -0.07940 -0.06445 -0.04632 -0.03160 -0.02321 -0.02190 -0.01648 -0.01481 -0.00666 0.01748 0.01797 0.02305 0.02663 0.02955 0.03597 0.04216 0.06129 0.06904 0.06987 0.08700 0.09268 0.09689 0.09867 0.12035 0.13678 0.15122 0.15435 0.16703 0.18737 0.19051 0.19377 0.19548 0.20703 0.22079 0.22851 0.23398 0.23927 0.25930 0.27730 0.28373 0.29467 0.33361 0.33415 0.36927 0.41376 0.46825 0.51412 0.51617 0.56810 0.61284 0.64646 0.65317 0.68693 0.73027 0.75796 0.78640 0.78776 0.80825 0.84161 0.89945 0.90872 0.93282 0.93686 0.94522 0.97385 0.98560 1.00925 1.01588 1.03790 1.08001 1.09945 1.11212 1.14026 1.22093 1.29395 1.54581 22.14143 22.29131 22.34054 22.45233 22.47562 22.47776 22.48878 22.50169 31.21425 41.29959 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 O N C C C C C C C C H H H H H H H H H H H H H H -0.138822 -0.002933 0.204021 -0.638940 -0.638420 -0.661648 -0.075011 0.393625 -0.374145 -0.728344 0.258335 0.222068 0.244820 0.222306 0.258173 0.244678 0.247622 0.241199 0.241301 0.323754 0.313908 0.273683 0.284381 0.284388 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.138822 -0.002933 0.204021 0.086283 0.086737 0.068475 0.248743 0.393625 -0.060237 0.114109 1.00000 -7.02761665e-01 -6.44529661e-01 1.53596293e-04 1.23654954e+02 -3.61683023e+00 9.20788941e+01 1.61322050e-03 1.36170685e-04 6.68415138e+01 -36.9822 -0.0005 -0.0004 0.0001 3.6339 7.0249 10.1224 50.8797 116.9071 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 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 -36.1772 50.7849 116.8867 167.0423 182.7510 231.5053 242.0452 265.0205 279.6413 324.3221 334.6193 356.8159 419.0947 469.3715 525.4946 587.5651 618.8922 655.9336 790.7234 829.1179 884.2481 914.7607 917.9385 922.4209 928.0883 961.8376 980.2640 1005.4528 1029.4076 1038.4121 1044.8450 1097.1029 1170.9664 1194.9948 1212.8726 1229.0587 1252.5179 1367.6850 1388.8266 1394.1652 1409.4841 1420.3743 1445.8568 1454.2824 1454.5753 1456.9621 1460.1308 1475.3764 1481.3380 1481.5077 1492.0993 1574.0251 2998.0803 3000.2921 3002.9239 3012.1632 3084.6396 3096.4091 3101.5389 3109.0192 3111.0772 3118.3622 3118.8001 3129.7273 3235.7691 3265.7607 3.2522 1.0263 3.3762 2.8409 1.0501 3.1156 1.0606 1.0515 2.7025 2.5662 2.8311 2.6943 2.8993 3.1580 2.7480 5.4870 3.1900 4.5850 3.1252 1.1972 6.6084 1.5642 1.5027 3.8745 1.6605 1.2044 2.7362 1.8870 1.4090 1.4214 1.5248 1.7854 2.0588 4.4040 1.5769 3.0072 2.6068 3.4791 1.1749 1.2048 1.2064 1.2044 1.0404 1.1147 1.0481 1.0456 1.0500 2.1663 1.3896 1.0582 1.1092 5.5379 1.0361 1.0364 1.0384 1.0364 1.0977 1.1008 1.1003 1.1014 1.1014 1.0997 1.1018 1.0991 1.0981 1.1048 0.0025 0.0016 0.0272 0.0467 0.0207 0.0984 0.0366 0.0435 0.1245 0.1590 0.1868 0.2021 0.3000 0.4099 0.4471 1.1161 0.7199 1.1623 1.1513 0.4849 3.0443 0.7712 0.7460 1.9423 0.8427 0.6565 1.5491 1.1240 0.8797 0.9030 0.9808 1.2661 1.6632 3.7053 1.3667 2.6765 2.4095 3.8343 1.3352 1.3798 1.4121 1.4316 1.2814 1.3890 1.3066 1.3077 1.3189 2.7783 1.7966 1.3684 1.4550 8.0838 5.4868 5.4965 5.5170 5.5402 6.1537 6.2185 6.2360 6.2723 6.2806 6.3005 6.3141 6.3428 6.7738 6.9423 0.4211 0.4311 4.9380 0.2410 0.2930 5.3807 0.0268 0.2020 0.5714 0.0787 0.3529 3.0398 0.2596 1.1552 6.6963 5.5729 0.5477 1.8607 0.1354 55.2078 1.9349 0.2764 1.8031 15.4671 3.8786 0.2262 0.4451 8.6196 0.9949 1.8108 10.2663 15.8511 85.2851 12.2777 36.7016 14.5791 15.5299 3.4621 23.0716 28.8166 34.9673 8.9111 26.9632 36.1734 0.2421 0.4280 0.2965 50.5426 77.6650 21.1976 13.6780 90.7542 6.0547 8.0555 3.7753 1.9272 0.0232 0.5913 28.3671 5.5003 0.3390 16.2972 16.4734 0.6424 7.9142 16.6665 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.00 0.09 -0.12 0.10 -0.10 0.12 0.10 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.18 0.09 -0.11 0.15 0.11 -0.12 0.20 0.16 -0.21 0.03 -0.11 0.12 0.20 -0.09 0.12 0.15 -0.16 0.21 0.03 0.00 0.00 -0.13 0.04 -0.09 -0.21 -0.04 0.09 -0.21 0.00 0.00 -0.35 0.00 0.00 -0.21 0.00 0.00 0.19 0.05 -0.05 0.22 -0.05 0.06 0.22 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.56 0.27 0.42 -0.30 -0.27 -0.42 -0.30 0.00 0.00 0.22 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