Gaussian 09 GINC-KIMIK2121 CBGUSER 000138265 EM64L-G09RevD.01 12-Jul-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 150.11309999999997 0 1 AuxInfo=1/0/N:6,4,3,12,11,10,9,5,8,7,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21100.inp" -scrdir="/scratch/" chk=000138265.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 000138265 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 16 14 12 12 12 12 12 12 12 12 12 12 1 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 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 2 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 5 7 8 26 27 4 5 13 14 6 15 16 17 18 19 20 21 8 9 10 11 22 12 23 12 24 25 1.4209 1.3843 1.4119 1.0113 1.0114 1.526 1.5222 1.0973 1.0973 1.5203 1.0963 1.0962 1.0974 1.0958 1.0947 1.0947 1.0945 1.3841 1.3847 1.395 1.3949 1.0853 1.3949 1.087 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 26 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 17 4 4 4 19 19 20 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 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 11 11 11 12 12 12 7 26 27 27 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21 8 9 9 7 10 10 11 22 22 12 23 23 12 24 24 11 25 25 119.4361 120.163 119.752 120.0845 111.669 110.2883 110.2205 109.4261 109.2384 105.8244 111.4983 109.9187 109.8516 109.007 109.2413 107.221 108.846 111.172 109.0438 108.2634 110.2352 109.2737 111.0117 110.9888 110.2562 108.3075 108.0834 108.0874 120.1564 118.3268 121.5169 121.361 119.3952 119.2438 119.2359 122.7744 117.9718 120.0026 120.7438 119.2536 120.0016 120.0308 119.9665 119.9992 120.0087 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 26 26 27 27 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 9 9 1 1 8 8 2 2 7 7 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 1 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 7 7 8 8 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 17 18 8 9 7 10 7 10 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 2 10 2 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 150.8115 31.6477 -88.8938 -150.0065 30.0066 179.9144 -0.103 0.1954 -179.822 178.2363 57.2364 -60.5138 -59.864 179.1362 61.3859 56.6226 -64.3772 177.8725 -179.3574 -58.3925 61.0866 58.2474 179.2123 -61.3086 -57.1777 63.7871 -176.7338 -60.348 60.1667 179.9045 61.1825 -178.3028 -58.565 178.0476 -61.4378 58.3001 -0.0102 -179.9928 179.9763 -0.0064 179.9987 1.5674 0.0119 -178.4194 -179.9811 -0.0149 0.0019 179.9681 -0.0131 -179.6494 178.4935 -1.1428 -0.0033 179.9066 -179.9699 -0.0601 0.0089 -179.901 179.6455 -0.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4840 LenP2D= 16415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.02D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00421 0.00498 0.00502 0.01417 0.01533 0.01788 0.02020 0.02157 0.02157 0.02164 0.02184 0.02212 0.02238 0.02266 0.02420 0.03621 0.03650 0.04887 0.04924 0.05450 0.05543 0.05565 0.05620 0.08272 0.08352 0.10970 0.12033 0.12203 0.13417 0.14559 0.15914 0.16000 0.16000 0.16003 0.16008 0.16023 0.16051 0.16105 0.21045 0.21794 0.21970 0.22218 0.22407 0.22614 0.24429 0.25013 0.29068 0.30001 0.30178 0.30872 0.33930 0.33989 0.34035 0.34103 0.34145 0.34210 0.34277 0.34289 0.34646 0.35147 0.35266 0.35357 0.35487 0.37131 0.41509 0.42761 0.43746 0.45698 0.45783 0.46263 0.46547 0.46791 0.50657 0.52972 RFO step: Lambda=-4.04782701D-08. 1 2 0.00095970 0.00000086 0.00000056 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.77916 2.67392 2.63227 1.91685 1.92008 2.92288 2.89231 2.09242 2.09241 2.91737 2.09595 2.09590 2.09871 2.09877 2.09027 2.09027 2.08850 2.70723 2.65945 2.68025 2.68107 2.06843 2.67304 2.07300 2.66623 2.06892 2.07056 2.05317 2.11364 2.07345 2.09609 1.95601 1.91712 1.91704 1.90192 1.90253 1.86698 1.96173 1.91080 1.91062 1.91020 1.91049 1.85705 1.87614 1.91053 1.91093 1.93665 1.93627 1.89319 1.93693 1.93707 1.94379 1.87921 1.88215 1.88209 1.98209 2.18818 2.11292 2.06921 2.15061 2.06337 2.09291 2.10361 2.08667 2.10655 2.07953 2.09711 2.08802 2.09026 2.10490 2.10261 2.08426 2.09632 3.14072 1.03562 -1.03759 -3.13919 0.00221 -3.13917 0.00317 -0.00076 3.14158 3.13985 1.01311 -1.01633 -1.02653 3.12991 1.10047 1.02233 -1.10442 -3.13386 3.13852 -1.05614 1.04971 1.01299 3.10152 -1.07582 -1.01882 1.06971 -3.10762 -1.04378 1.04516 -3.14089 1.08331 -3.11094 -1.01380 3.11234 -1.08191 1.01522 0.00047 3.14135 -3.14094 -0.00006 -3.14140 0.00028 -0.00002 -3.14152 3.14082 -0.00043 -0.00002 -3.14128 0.00017 -3.14157 -3.14151 -0.00007 0.00018 -3.14156 3.14143 -0.00031 -0.00025 3.14149 3.14149 0.00005 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00020 0.00004 -0.00013 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 0.00003 0.00006 0.00009 0.00002 0.00003 0.00000 0.00016 -0.00002 0.00008 -0.00007 0.00005 -0.00007 0.00003 0.00003 0.00000 0.00001 -0.00007 0.00012 -0.00012 0.00000 -0.00010 -0.00002 0.00007 0.00008 -0.00012 0.00010 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00008 0.00014 0.00003 -0.00007 0.00005 -0.00023 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00007 0.00001 0.00006 -0.00001 0.00014 -0.00013 0.00001 -0.00030 0.00028 0.00003 -0.00017 0.00013 -0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00005 0.00073 0.00068 0.00085 -0.00145 -0.00131 -0.00054 -0.00061 0.00026 0.00018 0.00023 0.00021 0.00027 0.00025 0.00023 0.00029 0.00040 0.00038 0.00044 0.00107 0.00126 0.00096 0.00111 0.00129 0.00099 0.00101 0.00120 0.00090 0.00010 0.00007 0.00008 0.00011 0.00008 0.00009 0.00007 0.00003 0.00004 -0.00014 -0.00007 -0.00027 -0.00021 0.00002 -0.00005 0.00017 0.00010 0.00017 0.00013 0.00010 0.00006 -0.00003 -0.00012 0.00005 -0.00004 0.00004 0.00005 0.00009 0.00009 -0.00008 -0.00008 0.00001 0.00001 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00007 0.00007 -0.00011 -0.00005 0.00006 0.00010 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00011 0.00003 0.00008 -0.00001 0.00005 -0.00004 -0.00005 0.00005 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00015 0.00021 0.00012 0.00035 0.00008 -0.00068 -0.00092 0.00031 0.00008 0.00078 0.00078 0.00080 0.00084 0.00084 0.00085 0.00076 0.00077 0.00078 0.00050 0.00051 0.00064 0.00047 0.00048 0.00061 0.00051 0.00052 0.00065 0.00009 0.00008 0.00010 0.00009 0.00007 0.00009 0.00006 0.00004 0.00006 -0.00031 -0.00008 -0.00005 0.00018 0.00026 0.00025 -0.00003 -0.00004 0.00018 0.00005 -0.00005 -0.00018 -0.00024 0.00013 -0.00023 0.00014 -0.00022 -0.00009 -0.00009 0.00005 0.00037 0.00023 0.00000 -0.00014 -0.00020 0.00010 -0.00015 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00008 0.00005 0.00001 0.00001 0.00001 0.00016 -0.00005 0.00003 -0.00006 0.00002 -0.00008 0.00002 0.00003 -0.00001 0.00002 -0.00007 0.00017 -0.00015 -0.00002 -0.00007 -0.00003 0.00005 0.00011 -0.00011 0.00005 0.00008 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00021 -0.00008 -0.00012 0.00011 -0.00013 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00018 0.00004 0.00014 -0.00001 0.00018 -0.00017 -0.00004 -0.00025 0.00029 0.00003 -0.00013 0.00010 -0.00005 0.00006 -0.00002 0.00009 -0.00004 -0.00006 0.00088 0.00089 0.00097 -0.00110 -0.00123 -0.00122 -0.00153 0.00057 0.00026 0.00101 0.00099 0.00106 0.00109 0.00107 0.00114 0.00116 0.00114 0.00122 0.00157 0.00177 0.00160 0.00158 0.00177 0.00161 0.00152 0.00171 0.00155 0.00019 0.00015 0.00017 0.00020 0.00016 0.00018 0.00012 0.00008 0.00010 -0.00045 -0.00016 -0.00032 -0.00003 0.00028 0.00020 0.00014 0.00005 0.00035 0.00018 0.00005 -0.00013 -0.00027 0.00001 -0.00018 0.00009 -0.00018 -0.00004 0.00000 0.00014 0.00029 0.00015 0.00001 -0.00013 2.77896 2.67403 2.63212 1.91685 1.92009 2.92290 2.89235 2.09242 2.09240 2.91736 2.09596 2.09593 2.09879 2.09881 2.09028 2.09028 2.08850 2.70739 2.65940 2.68028 2.68100 2.06845 2.67297 2.07302 2.66627 2.06891 2.07058 2.05309 2.11381 2.07331 2.09607 1.95594 1.91709 1.91709 1.90203 1.90242 1.86703 1.96181 1.91077 1.91064 1.91019 1.91049 1.85699 1.87616 1.91073 1.91085 1.93654 1.93638 1.89306 1.93690 1.93707 1.94380 1.87918 1.88217 1.88210 1.98191 2.18822 2.11305 2.06919 2.15080 2.06320 2.09287 2.10336 2.08696 2.10657 2.07940 2.09721 2.08797 2.09033 2.10488 2.10271 2.08422 2.09626 -3.14158 1.03652 -1.03661 -3.14028 0.00098 -3.14039 0.00165 -0.00020 -3.14134 3.14086 1.01410 -1.01527 -1.02544 3.13098 1.10161 1.02349 -1.10328 -3.13264 3.14009 -1.05437 1.05131 1.01457 3.10329 -1.07421 -1.01730 1.07143 -3.10608 -1.04358 1.04531 -3.14072 1.08351 -3.11078 -1.01362 3.11246 -1.08184 1.01532 0.00002 3.14119 -3.14125 -0.00008 -3.14112 0.00048 0.00012 -3.14146 3.14117 -0.00025 0.00002 -3.14140 -0.00010 -3.14156 3.14149 0.00003 0.00000 3.14159 3.14142 -0.00018 0.00004 -3.14155 3.14150 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.003512 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 5 7 8 26 27 4 5 13 14 6 15 16 17 18 19 20 21 8 9 10 11 22 12 23 12 24 25 1.4707 1.415 1.3929 1.0144 1.0161 1.5467 1.5305 1.1073 1.1073 1.5438 1.1091 1.1091 1.1106 1.1106 1.1061 1.1061 1.1052 1.4326 1.4073 1.4183 1.4188 1.0946 1.4145 1.097 1.4109 1.0948 1.0957 -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 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 5 8 8 26 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 17 4 4 4 19 19 20 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 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 11 11 11 12 12 12 7 26 27 27 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21 8 9 9 7 10 10 11 22 22 12 23 23 12 24 24 11 25 25 117.6378 121.1027 118.8001 120.097 112.071 109.8428 109.8382 108.9719 109.0072 106.9699 112.3988 109.4808 109.4707 109.4464 109.4632 106.4009 107.4952 109.465 109.4884 110.9619 110.9402 108.4718 110.9778 110.9857 111.3711 107.6708 107.8391 107.8359 113.5653 125.3735 121.0612 118.5567 123.221 118.2223 119.9146 120.5281 119.5573 120.6964 119.1482 120.1555 119.6348 119.7632 120.602 120.4708 119.4192 120.11 -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 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 7 7 7 5 5 26 26 27 27 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 9 9 1 1 8 8 2 2 7 7 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 1 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 7 7 8 8 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 17 18 8 9 7 10 7 10 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 2 10 2 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -180.0499 59.3369 -59.4493 -179.8621 0.1268 -179.8612 0.1819 -0.0438 -180.0007 179.9004 58.0467 -58.2316 -58.8159 179.3304 63.0521 58.5751 -63.2786 -179.557 179.8238 -60.5122 60.144 58.0401 177.704 -61.6397 -58.3739 61.2901 -178.0537 -59.8039 59.8831 -179.9597 62.0693 -178.2436 -58.0865 178.3239 -61.9891 58.1681 0.0271 179.9861 -179.9624 -0.0033 -179.989 0.0162 -0.0009 -179.9957 179.9557 -0.0248 -0.0013 -179.9819 0.0097 -179.9987 180.0046 -0.0039 0.0102 180.0018 179.9906 -0.0178 -0.0144 -180.006 179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,4,3,12,11,10,9,5,8,7,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814323 0.000000 2.394456 4.700016 0.000000 3.756150 6.170536 1.525997 0.000000 1.420942 4.138765 1.522167 2.522109 0.000000 4.912142 7.015396 2.518028 1.520317 3.872889 0.000000 1.384325 2.437883 3.644817 4.886023 2.422571 6.126592 0.000000 2.399380 1.411945 4.613754 5.968159 3.639491 7.059988 1.384062 0.000000 2.377611 3.711456 4.282610 5.224883 2.812600 6.631730 1.384743 2.415970 0.000000 3.667556 2.423420 5.885046 7.151735 4.779166 8.310501 2.397483 1.394954 2.789649 0.000000 3.653327 4.201660 5.629125 6.544229 4.183894 7.949812 2.397891 2.789768 1.394859 2.415886 0.000000 4.152802 3.701797 6.311391 7.399389 4.996978 8.702988 2.768596 2.416091 2.415907 1.394870 1.394767 0.000000 2.630366 4.779917 1.097277 2.166539 2.152214 2.769083 4.007657 4.884579 4.784791 6.231193 6.153223 6.769704 0.000000 2.619115 4.319260 1.097297 2.165696 2.149827 2.742635 3.731646 4.436951 4.559025 5.708007 5.803317 6.291036 1.750639 0.000000 4.050188 6.387172 2.161094 1.096263 2.746718 2.144475 4.954512 6.041159 5.115495 7.097304 6.327995 7.221179 3.072632 2.529293 0.000000 4.072295 6.714851 2.160170 1.096169 2.771526 2.147406 5.187871 6.394530 5.350345 7.546668 6.684892 7.671416 2.509670 3.071162 1.764914 0.000000 2.085574 4.453201 2.137322 2.729591 1.097364 4.130561 2.576472 3.767183 2.638404 4.711226 3.868442 4.752071 3.048065 2.483513 2.495978 3.090571 0.000000 2.058168 4.865381 2.161410 2.780805 1.095827 4.195917 2.919611 4.245748 2.972076 5.294046 4.339791 5.332012 2.498349 3.062275 3.104541 2.579555 1.788548 0.000000 5.060559 6.808182 2.781293 2.168660 4.184093 1.094658 6.207953 6.979421 6.832864 8.215142 8.090900 8.709958 3.134724 2.553168 2.499937 3.066033 4.330927 4.744680 0.000000 5.078433 7.117265 2.779535 2.168411 4.201211 1.094707 6.397381 7.289190 7.012937 8.608957 8.376265 9.090012 2.579647 3.091572 3.063858 2.504757 4.702004 4.418560 1.774681 0.000000 5.838736 8.041525 3.468435 2.159029 4.674602 1.094472 7.002749 8.002913 7.365731 9.207894 8.659749 9.500374 3.769815 3.751191 2.471702 2.473534 4.802185 4.870714 1.771979 1.772064 0.000000 2.647018 4.608095 4.069529 4.756811 2.554818 6.241934 2.173122 3.412410 1.085293 3.874247 2.131568 3.385162 4.611560 4.561659 4.619975 4.707376 2.334330 2.394645 6.587256 6.651227 6.866465 0.000000 4.557477 2.660188 6.730979 8.047828 5.739422 9.121775 3.389397 2.162852 3.876632 1.087050 3.395915 2.146926 7.027027 6.442852 8.006934 8.503504 5.691781 6.307162 8.942586 9.392420 10.052478 4.961053 0.000000 4.529247 5.287775 6.321716 7.061914 4.835704 8.523158 3.384331 3.875892 2.154470 3.399936 1.086135 2.153703 6.894372 6.584929 6.758073 7.099026 4.415474 4.833324 8.731371 9.001537 9.138044 2.447617 4.290461 0.000000 5.238770 4.575277 7.378137 8.429370 6.053924 9.742784 3.854576 3.400270 3.399981 2.154117 2.153847 1.085981 7.854432 7.336936 8.195418 8.692936 5.746882 6.358003 9.731361 10.157589 10.517594 4.276421 2.469232 2.480149 0.000000 3.825389 1.011282 5.648262 7.115267 5.140723 7.888990 3.346581 2.109782 4.521623 2.626990 4.784829 4.015349 5.704667 5.180867 7.311838 7.698184 5.406123 5.874765 7.604008 7.977127 8.925285 5.486095 2.430250 5.855231 4.715954 0.000000 2.491718 1.011432 4.034957 5.540297 3.748316 6.256872 2.651626 2.105694 4.030656 3.336924 4.790279 4.515697 3.982710 3.627715 5.883372 6.110295 4.231433 4.506898 6.049169 6.269833 7.314777 4.763240 3.667561 5.862162 5.460597 1.752466 0.000000 2.1538966 0.3957145 0.3458843 -9.89103 -9.88762 -9.88523 -9.88495 -9.88331 -9.87935 -9.87882 -0.97194 -0.82456 -0.75805 -0.73001 -0.68013 -0.66011 -0.63986 -0.58249 -0.54707 -0.52704 -0.52303 -0.48204 -0.46171 -0.44302 -0.43874 -0.40261 -0.39713 -0.39383 -0.38431 -0.37370 -0.35286 -0.34667 -0.32051 -0.31868 -0.30682 -0.30185 -0.29435 -0.28570 -0.27148 -0.25879 -0.24920 -0.19443 -0.15485 -0.01594 0.00275 0.05862 0.08579 0.08990 0.09347 0.11227 0.12721 0.13251 0.13697 0.15106 0.15124 0.15445 0.15850 0.16632 0.17871 0.17994 0.19077 0.19914 0.21248 0.21492 0.21955 0.23855 0.23974 0.25286 0.25636 0.26916 0.27802 0.28168 0.28998 0.29760 0.30972 0.31092 0.32501 0.33847 0.34632 0.35819 0.36894 0.37607 0.38627 0.39422 0.40009 0.40948 0.41726 0.42428 0.42626 0.43964 0.44810 0.45832 0.48308 0.49079 0.49846 0.51378 0.52233 0.53635 0.56922 0.62574 0.62813 0.66521 0.67073 0.70043 0.71711 0.73639 0.81529 0.85145 0.85541 0.87589 0.91044 0.92085 0.93677 0.95306 0.97241 0.99531 1.00043 1.01131 1.03137 1.04542 1.08937 1.10738 1.11461 1.13112 1.14977 1.15818 1.17809 1.19303 1.19801 1.25753 1.26266 1.31586 1.43392 1.44031 1.51000 1.81066 22.28797 22.49742 22.55688 22.57949 22.60607 22.64983 22.67797 22.68540 22.70119 22.81882 31.51273 41.58983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77291 -13.98951 -9.94085 -9.94047 -9.93386 -9.89103 -9.88762 -9.88523 -9.88495 -9.88331 -9.87935 -9.87882 -0.97194 -0.82456 -0.75805 -0.73001 -0.68013 -0.66011 -0.63986 -0.58249 -0.54707 -0.52704 -0.52303 -0.48204 -0.46171 -0.44302 -0.43874 -0.40261 -0.39713 -0.39383 -0.38431 -0.37370 -0.35286 -0.34667 -0.32051 -0.31868 -0.30682 -0.30185 -0.29435 -0.28570 -0.27148 -0.25879 -0.24920 -0.19443 -0.15485 -0.01594 0.00275 0.05862 0.08579 0.08990 0.09347 0.11227 0.12721 0.13251 0.13697 0.15106 0.15124 0.15445 0.15850 0.16632 0.17871 0.17994 0.19077 0.19914 0.21248 0.21492 0.21955 0.23855 0.23974 0.25286 0.25636 0.26916 0.27802 0.28168 0.28998 0.29760 0.30972 0.31092 0.32501 0.33847 0.34632 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2.525459 2.526221 4.945995 4.943904 1.787158 1.787121 0.000000 2.790438 4.605439 4.124711 4.800104 2.605415 6.317704 2.177971 3.465891 1.094568 3.924329 2.177855 3.435403 4.650783 4.651957 4.680990 4.682684 2.360789 2.359043 6.709498 6.711235 6.945289 0.000000 4.556091 2.723677 6.965096 8.362343 5.874112 9.523769 3.442011 2.175010 3.926760 1.096983 3.445780 2.182476 6.974491 6.976227 8.558200 8.558011 6.106088 6.109070 9.579493 9.580449 10.490317 5.021309 0.000000 4.679612 5.340797 6.521069 7.299784 4.992342 8.809694 3.436169 3.948847 2.180294 3.447355 1.094827 2.182210 6.937784 6.938583 7.148261 7.150306 4.741450 4.741901 9.161442 9.163662 9.446612 2.502192 4.353557 0.000000 5.323803 4.642003 7.631990 8.759262 6.225841 10.148561 3.913942 3.448373 3.441467 2.173470 2.177677 1.095693 7.848752 7.849868 8.761693 8.762827 6.190761 6.192935 10.357847 10.359700 10.961135 4.343159 2.503787 2.517929 0.000000 3.677629 1.014353 5.733850 7.269348 5.146189 8.120733 3.360447 2.104508 4.566261 2.712688 4.870165 4.115077 5.536815 5.539859 7.653577 7.651611 5.635477 5.637909 8.032457 8.031868 9.184442 5.513602 2.537521 5.953777 4.834439 0.000000 2.255996 1.016060 4.021001 5.566200 3.646568 6.364646 2.593489 2.082383 3.996371 3.374373 4.795766 4.543664 3.819898 3.822951 6.008878 6.006936 4.257226 4.259616 6.287919 6.287340 7.433571 4.699525 3.731047 5.871491 5.505778 1.759248 0.000000 2.2945287 0.3719619 0.3227037 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4815 LenP2D= 16258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.42D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.061293954194 -519.147934145990 -0.086640191797 -519.312450591237 -0.164516445247 -519.317721762760 -0.005271171523 -519.329130629830 -0.011408867070 -519.329709306880 -0.000578677051 -519.329724311333 -0.000015004452 -519.329728110677 -0.000003799345 -519.329759061357 -0.000030950680 -519.329759057729 0.000000003628 -519.329759271308 -0.000000213578 -519.329759338057 -0.000000066750 -519.329759340683 -0.000000002625 -519.329759340769 -0.000000000087 -519.329759340800 -0.000000000030 -519.329759340796 0.000000000004 -519.329759341 16 5.173717519855e+02 -2.561107055002e+03 8.484960899522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34410023e-01 -2.46216404e-01 2.35814393e-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 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003349584 -0.042443474 -0.005193861 0.003179001 0.013390407 -0.001139918 -0.003180996 -0.001257179 -0.003587840 -0.000827606 -0.002012698 -0.000688311 0.016287878 0.006560302 0.003364881 0.005536011 0.001315198 0.001045401 0.023694586 0.025626503 -0.007047933 -0.004021490 -0.051810892 0.002159522 -0.011320714 0.016556112 0.001595837 -0.014254249 0.003890521 0.003014491 -0.006131468 0.015256730 0.000974227 -0.010221369 0.002158813 0.002907842 0.001834676 -0.002686911 -0.006169922 -0.001796668 -0.003215272 0.005961180 -0.002640415 0.005441813 0.005641509 0.000371146 0.006182190 -0.005346499 -0.004140538 0.006048672 0.005516153 0.002552614 0.008618709 -0.005326397 -0.000160974 -0.005043845 0.005117422 0.002362463 -0.004515657 -0.005115858 0.007193176 0.002348702 0.001839038 0.006683050 0.000975437 -0.001755806 -0.002350303 -0.006228661 0.001182501 -0.001416249 0.006191259 0.000040021 -0.006163877 0.001314583 0.001771681 -0.001252143 -0.001860413 0.000361878 0.003534044 -0.000800946 -0.001121239 0.051810892 0.010058746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.343861996414 -519.343870275160 -0.000008278746 -519.343870111931 0.000000163229 -519.343870338563 -0.000000226632 -519.343870340474 -0.000000001911 -519.343870341802 -0.000000001329 -519.343870341883 -0.000000000081 -519.343870341886 -0.000000000003 -519.343870341898 -0.000000000012 -519.343870342 9 5.166246381444e+02 -2.538487415386e+03 8.376535376010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782527 -13.992152 -9.949188 -9.944614 -9.936770 -9.899478 -9.896730 -9.891716 -9.886963 -9.886461 -9.886099 -9.883491 -0.956478 -0.825426 -0.746724 -0.724991 -0.671914 -0.653601 -0.634587 -0.579874 -0.541048 -0.523909 -0.522614 -0.472707 -0.461229 -0.443351 -0.436176 -0.394808 -0.391173 -0.390880 -0.378172 -0.367755 -0.352176 -0.343881 -0.322065 -0.318956 -0.306813 -0.300211 -0.291670 -0.286976 -0.274519 -0.262578 -0.257778 -0.192765 -0.152032 -0.013754 -0.001525 0.047329 0.081805 0.084940 0.088589 0.109079 0.125151 0.126918 0.131209 0.141887 0.148566 0.149232 0.151671 0.162382 0.172534 0.174327 0.184035 0.188150 0.189506 0.209388 0.217444 0.234803 0.235238 0.238678 0.260484 0.263816 0.266529 0.281615 0.286011 0.298376 0.298757 0.309647 0.322329 0.332553 0.350606 0.350697 0.365646 0.367554 0.380100 0.396002 0.403185 0.408987 0.414628 0.415190 0.417470 0.430397 0.439875 0.449006 0.469050 0.473638 0.479019 0.497805 0.511320 0.531365 0.564212 0.616306 0.627980 0.632604 0.654427 0.690012 0.705128 0.726442 0.805971 0.843834 0.850771 0.867151 0.908480 0.923447 0.930928 0.957323 0.974694 0.989397 0.996741 1.018951 1.023837 1.061120 1.076165 1.087940 1.092803 1.118597 1.129499 1.140993 1.171291 1.201567 1.207514 1.244059 1.263230 1.308151 1.427369 1.446403 1.518931 1.816878 22.287658 22.490919 22.554825 22.575082 22.601023 22.637225 22.664013 22.671455 22.685086 22.790164 31.511531 41.576073 29.116434 22.047026 15.958924 15.956075 15.956315 15.959159 15.957125 15.955116 15.955461 15.956488 15.957728 15.956301 2.508692 1.879911 1.576042 1.405473 1.567409 1.655594 1.669897 1.503669 1.467081 1.575423 1.285750 1.348809 1.393310 1.620523 0.923480 1.247395 1.037515 1.367447 1.308470 1.283151 1.252945 1.107809 1.510979 1.082311 1.423914 1.218663 1.423251 1.062738 1.994785 1.618715 1.196418 1.456649 1.605952 1.498754 1.572772 1.864491 1.140163 1.112725 1.268617 1.179008 1.150024 1.844129 1.195001 1.386663 1.294318 1.174524 1.257512 1.253519 1.339879 0.829191 1.266707 1.427376 1.603771 1.433741 1.645730 0.977392 1.664395 1.590958 1.393485 1.079774 1.429187 1.178389 1.219720 1.682082 1.188757 1.236920 1.344411 1.311739 1.412130 1.831050 1.788042 1.304740 1.626939 2.322637 1.356825 1.822530 2.143688 1.524365 2.312258 2.142858 2.236677 2.090797 1.435309 2.228881 2.228671 2.195948 1.829178 2.348050 1.617670 1.977208 2.102520 2.991391 2.156962 2.182866 2.577041 2.825749 2.679789 2.790251 3.066464 2.715215 3.037686 2.942430 2.975371 3.066628 3.044160 2.979512 2.968231 2.419602 2.987958 2.806744 2.642292 2.861509 2.656505 2.617272 2.591583 2.686511 2.562609 2.769232 2.802443 2.647288 2.824158 2.739447 2.797729 3.111392 3.409867 5.391790 57.410783 57.411290 57.406763 57.406341 57.406618 57.388626 57.377730 57.392382 57.394471 57.381385 80.070904 105.841339 5.166246381444D+02 PT862.300S 2017-07-12T16:40:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.288146 -0.702928 -0.388945 -0.351035 -0.292898 -0.692206 0.260063 0.301763 -0.342076 -0.393147 -0.281130 -0.233418 0.211338 0.206262 0.197679 0.199495 0.202969 0.201914 0.213678 0.213126 0.219322 0.248847 0.222942 0.224631 0.224525 0.298265 0.319109 0.00000 -9.89948 -9.89673 -9.89172 -9.88696 -9.88646 -9.88610 -9.88349 -0.95648 -0.82543 -0.74672 -0.72499 -0.67191 -0.65360 -0.63459 -0.57987 -0.54105 -0.52391 -0.52261 -0.47271 -0.46123 -0.44335 -0.43618 -0.39481 -0.39117 -0.39088 -0.37817 -0.36775 -0.35218 -0.34388 -0.32207 -0.31896 -0.30681 -0.30021 -0.29167 -0.28698 -0.27452 -0.26258 -0.25778 -0.19276 -0.15203 -0.01375 -0.00153 0.04733 0.08181 0.08494 0.08859 0.10908 0.12515 0.12692 0.13121 0.14189 0.14857 0.14923 0.15167 0.16238 0.17253 0.17433 0.18403 0.18815 0.18951 0.20939 0.21744 0.23480 0.23524 0.23868 0.26048 0.26382 0.26653 0.28161 0.28601 0.29838 0.29876 0.30965 0.32233 0.33255 0.35061 0.35070 0.36565 0.36755 0.38010 0.39600 0.40318 0.40899 0.41463 0.41519 0.41747 0.43040 0.43987 0.44901 0.46905 0.47364 0.47902 0.49781 0.51132 0.53137 0.56421 0.61631 0.62798 0.63260 0.65443 0.69001 0.70513 0.72644 0.80597 0.84383 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0.27756 0.51113 0.27077 0.51741 0.24289 0.51534 0.26989 0.51646 0.26449 0.51667 0.26627 0.49657 0.20516 0.48771 0.18001 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 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.313702 -0.689036 -0.386646 -0.342072 -0.277635 -0.686592 0.253159 0.273461 -0.323057 -0.378119 -0.278158 -0.221697 0.207465 0.207430 0.194519 0.194655 0.201764 0.201513 0.211750 0.211783 0.218092 0.239700 0.214769 0.219048 0.217060 0.298266 0.332280 0.00000 7.22801385e-01 -2.88052022e-01 1.26326476e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8372 -0.7322 0.0321 1.9780 -66.4376 -63.4122 -77.7821 5.0713 0.2171 -0.1471 2.7730 5.7984 -8.5715 5.0713 0.2171 -0.1471 -43.5509 -21.4070 -16.0054 -28.2824 -8.0489 -5.1844 4.5336 0.1087 -4.5509 0.6185 -3742.2601 -536.3092 -112.2817 47.6324 -25.3727 42.6836 0.6312 -25.0719 3.8640 -698.8241 -698.5422 -140.6721 0.1136 -9.7177 1.2240 0 -519.3438703 3.287E-9 2.225E-5 2.0616842,4.3109985,-6.3726827,3.7703542,0.1614056,-0.1093596 C01 [X(C10H15N1O1)] 0.7228014 -0.288052 0.0126326 @ 0.000047965 -0.000026788 0.000005691 -0.000022056 0.000039484 -0.000040896 -0.000009441 -0.000018328 0.000001863 0.000007839 -0.000008177 0.000001200 -0.000023908 -0.000009108 0.000000105 0.000000341 0.000007912 -0.000006079 -0.000018754 0.000108717 -0.000005961 -0.000008078 -0.000112579 0.000023411 -0.000013947 0.000004055 -0.000006430 -0.000007436 0.000044083 0.000002437 0.000009951 0.000002901 0.000027363 0.000021284 -0.000028362 -0.000016797 0.000010366 0.000003655 -0.000000903 -0.000009331 0.000002104 -0.000003857 0.000002408 -0.000002869 0.000001265 -0.000002035 0.000009545 0.000001799 0.000009371 0.000014459 0.000007207 -0.000015517 -0.000002145 -0.000002589 -0.000001227 -0.000002257 -0.000004034 -0.000000667 0.000001165 -0.000002027 0.000002063 0.000001151 -0.000000528 0.000015824 -0.000013365 -0.000000246 0.000001938 -0.000007903 -0.000000428 -0.000002276 -0.000005501 0.000002675 -0.000004142 0.000000113 0.000003212 0.000005639 -0.000008381 0.000012446 0.000003828 0.000006420 0.000000100 150.11309999999997 AuxInfo=1/0/N:6,4,3,12,11,10,9,5,8,7,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000138265 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:6,4,3,12,11,10,9,5,8,7,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6460.inp" -scrdir="/scratch/" chk=000138265-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138265 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 16 14 12 12 12 12 12 12 12 12 12 12 1 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 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 2 0 0 0 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 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| 0.000116 0.000024 0.005727 0.002066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.780352e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.8653717302 150 348 150 45 45 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 27 27 27 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 0 0 150.11309999999997 AuxInfo=1/0/N:6,4,3,12,11,10,9,5,8,7,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665184 0.000000 2.420497 4.785992 0.000000 3.816429 6.308246 1.546720 0.000000 1.470669 4.134953 1.530546 2.552252 0.000000 4.988361 7.231063 2.568161 1.543804 3.929725 0.000000 1.414980 2.429089 3.749041 5.009491 2.468942 6.302267 0.000000 2.382305 1.392938 4.790576 6.194401 3.737915 7.351569 1.432605 0.000000 2.507647 3.725366 4.420001 5.377382 2.916039 6.828062 1.407319 2.472522 0.000000 3.689082 2.473200 6.108193 7.440669 4.912720 8.676336 2.446579 1.418326 2.829777 0.000000 3.780143 4.246105 5.830886 6.786847 4.333955 8.245806 2.446408 2.854025 1.418758 2.452672 0.000000 4.228758 3.755359 6.540779 7.691915 5.149608 9.065213 2.818263 2.461874 2.446047 1.414513 1.410910 0.000000 2.636323 4.653093 1.107263 2.186560 2.161140 2.808356 3.984372 4.844555 4.813497 6.198277 6.180306 6.761171 0.000000 2.639621 4.655589 1.107255 2.186495 2.161590 2.806380 3.986623 4.846848 4.814944 6.200056 6.181451 6.762477 1.779809 0.000000 4.125182 6.675962 2.183283 1.109129 2.782805 2.180280 5.174887 6.429881 5.362931 7.596657 6.730822 7.724106 3.100229 2.540415 0.000000 4.124050 6.674612 2.183134 1.109104 2.784099 2.180478 5.174726 6.429279 5.364009 7.596669 6.732235 7.725002 2.538812 3.100081 1.776219 0.000000 2.117738 4.637119 2.189106 2.821696 1.110590 4.254872 2.750390 4.074510 2.857400 5.103311 4.212796 5.158528 3.094566 2.523002 2.594382 3.154089 0.000000 2.118058 4.639950 2.188854 2.818434 1.110619 4.253610 2.751574 4.076814 2.857645 5.105850 4.213787 5.160575 2.524469 3.094804 3.147111 2.592116 1.802356 0.000000 5.141781 7.192639 2.832446 2.197619 4.252870 1.106124 6.490155 7.434778 7.130236 8.787727 8.538304 9.270757 3.170011 2.618426 2.545656 3.106850 4.469671 4.816047 0.000000 5.141876 7.192625 2.833190 2.197718 4.254449 1.106122 6.490969 7.435350 7.131785 8.788789 8.540167 9.272406 2.621397 3.168024 3.106770 2.545489 4.818537 4.471763 1.786001 0.000000 5.935167 8.275812 3.532514 2.201877 4.747706 1.105184 7.188920 8.315419 7.572780 9.602873 8.977172 9.892912 3.824052 3.822258 2.525459 2.526220 4.945996 4.943904 1.787158 1.787121 0.000000 2.790438 4.605440 4.124711 4.800104 2.605415 6.317703 2.177970 3.465891 1.094567 3.924328 2.177855 3.435403 4.650783 4.651958 4.680989 4.682685 2.360788 2.359043 6.709498 6.711235 6.945289 0.000000 4.556092 2.723677 6.965097 8.362343 5.874112 9.523769 3.442012 2.175010 3.926760 1.096984 3.445780 2.182477 6.974491 6.976228 8.558200 8.558012 6.106088 6.109070 9.579493 9.580450 10.490317 5.021310 0.000000 4.679611 5.340797 6.521069 7.299784 4.992342 8.809694 3.436168 3.948846 2.180294 3.447355 1.094827 2.182210 6.937784 6.938584 7.148260 7.150306 4.741450 4.741900 9.161442 9.163662 9.446612 2.502192 4.353557 0.000000 5.323803 4.642004 7.631991 8.759263 6.225841 10.148561 3.913942 3.448373 3.441468 2.173470 2.177677 1.095693 7.848753 7.849868 8.761692 8.762827 6.190761 6.192935 10.357847 10.359700 10.961135 4.343160 2.503787 2.517929 0.000000 3.677629 1.014352 5.733850 7.269348 5.146189 8.120733 3.360447 2.104507 4.566260 2.712688 4.870165 4.115077 5.536815 5.539859 7.653576 7.651612 5.635476 5.637908 8.032456 8.031868 9.184442 5.513601 2.537521 5.953777 4.834439 0.000000 2.255996 1.016060 4.021001 5.566200 3.646568 6.364646 2.593489 2.082383 3.996371 3.374372 4.795766 4.543664 3.819899 3.822952 6.008878 6.006936 4.257225 4.259616 6.287919 6.287340 7.433571 4.699524 3.731047 5.871490 5.505778 1.759248 0.000000 C10H15NO 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 0 0 150.11309999999997 AuxInfo=1/0/N:6,4,3,12,11,10,9,5,8,7,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s2s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2945287 0.3719620 0.3227037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4815 LenP2D= 16258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.42D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.091093578698 -519.164256508209 -0.073162929510 -519.316161045238 -0.151904537030 -519.320324080545 -0.004163035307 -519.342879440611 -0.022555360066 -519.343720579827 -0.000841139216 -519.343753990390 -0.000033410563 -519.343765075542 -0.000011085152 -519.343871789027 -0.000106713485 -519.343871741662 0.000000047365 -519.343871968574 -0.000000226912 -519.343872015737 -0.000000047163 -519.343872021427 -0.000000005689 -519.343872021891 -0.000000000464 -519.343872021949 -0.000000000059 -519.343872021951 -0.000000000001 -519.343872022 16 5.166246313220e+02 -2.538487398183e+03 8.376535231091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862845. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.68D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 7.83D+01 1.90D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 2.90D-01 7.80D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 7.22D-05 9.51D-04. 43 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 1.01D-08 1.60D-05. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 1.38D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 5.96D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.370 -5.855 130.162 0.023 0.002 67.827 254.227 -18.474 265.683 0.075 -0.005 106.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.600S 2017-07-12T16:44:52.000+02:00 -18.78253 -13.99215 -9.94919 -9.94461 -9.93677 -9.89948 -9.89673 -9.89172 -9.88696 -9.88646 -9.88610 -9.88349 -0.95648 -0.82543 -0.74672 -0.72499 -0.67191 -0.65360 -0.63459 -0.57987 -0.54105 -0.52391 -0.52261 -0.47271 -0.46123 -0.44335 -0.43618 -0.39481 -0.39117 -0.39088 -0.37817 -0.36776 -0.35218 -0.34388 -0.32207 -0.31896 -0.30681 -0.30021 -0.29167 -0.28698 -0.27452 -0.26258 -0.25778 -0.19277 -0.15203 -0.01375 -0.00153 0.04733 0.08181 0.08494 0.08859 0.10908 0.12515 0.12692 0.13121 0.14189 0.14857 0.14923 0.15167 0.16238 0.17253 0.17433 0.18403 0.18815 0.18950 0.20939 0.21744 0.23480 0.23524 0.23868 0.26048 0.26381 0.26653 0.28161 0.28601 0.29838 0.29875 0.30965 0.32233 0.33255 0.35061 0.35070 0.36565 0.36755 0.38010 0.39600 0.40318 0.40898 0.41463 0.41519 0.41747 0.43040 0.43987 0.44901 0.46905 0.47364 0.47902 0.49780 0.51132 0.53136 0.56421 0.61631 0.62798 0.63261 0.65443 0.69001 0.70513 0.72644 0.80597 0.84383 0.85077 0.86715 0.90848 0.92345 0.93093 0.95732 0.97469 0.98940 0.99674 1.01895 1.02384 1.06112 1.07617 1.08794 1.09280 1.11860 1.12950 1.14099 1.17129 1.20156 1.20751 1.24406 1.26323 1.30815 1.42737 1.44640 1.51893 1.81688 22.28766 22.49092 22.55482 22.57508 22.60102 22.63722 22.66401 22.67145 22.68509 22.79016 31.51153 41.57607 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 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.313701 -0.689041 -0.386654 -0.342071 -0.277638 -0.686596 0.253152 0.273460 -0.323055 -0.378109 -0.278158 -0.221698 0.207468 0.207434 0.194519 0.194657 0.201767 0.201512 0.211751 0.211783 0.218092 0.239700 0.214767 0.219050 0.217061 0.298266 0.332283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.313701 -0.058491 0.028248 0.047104 0.125641 -0.044970 0.253152 0.273460 -0.083355 -0.163342 -0.059108 -0.004637 0.00000 -7.21487274e-01 2.91594680e-01 -3.63955673e-04 1.62370040e+02 -5.85479193e+00 1.30162401e+02 2.29558756e-02 1.50238178e-03 6.78265274e+01 -0.0008 0.0005 0.0008 8.4560 9.8605 19.3135 41.4497 69.6230 72.9185 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 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|A|A|A|A|A|A 41.4182 69.3609 72.8801 107.9334 143.1962 185.5336 198.5363 226.1834 235.8867 281.2935 334.3570 358.8391 402.8102 443.5096 475.8376 506.0595 532.3461 561.2491 591.9765 722.7102 734.0212 745.6335 760.3602 814.9207 828.7495 832.4579 894.6901 903.2853 943.2098 948.2948 978.1327 1009.9227 1041.7497 1049.2763 1083.8043 1123.5366 1131.6114 1147.8578 1168.3867 1193.5051 1214.6662 1275.1423 1281.6441 1286.7878 1289.0264 1321.1828 1349.7869 1380.1167 1391.3606 1411.3258 1449.1652 1471.5861 1474.6686 1476.6025 1483.8399 1492.5132 1513.5491 1596.6928 1601.8162 1629.8669 2944.2383 2969.0610 2975.9537 2991.9461 2999.0876 3012.7346 3056.5819 3074.3620 3076.4304 3118.3082 3135.4614 3149.2336 3167.6331 3568.0224 3716.8050 4.1869 1.6652 3.7942 2.8013 1.9266 4.7591 3.4156 1.1358 4.2693 2.7555 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