Gaussian 09 GINC-KIMIK2033 CBGUSER 000025425 EM64L-G09RevD.01 29-Apr-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 142.09109999999998 0 1 AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6554.inp" -scrdir="/scratch/" chk=000025425.chk nprocshared=4 mem=7GB #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 000025425 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 16 16 14 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 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 1.0078250 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 11 9 10 9 10 23 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 11 24 25 26 1.2278 1.2279 1.3963 1.3935 1.0173 1.5317 1.5288 1.0967 1.0967 1.5279 1.0973 1.0973 1.5204 1.0963 1.0962 1.5202 1.0969 1.0967 1.0947 1.0947 1.0945 1.5053 1.0936 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 1 1 3 2 2 3 10 10 10 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 23 23 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 3 7 7 3 11 11 24 25 26 25 26 26 124.7773 117.6318 117.5901 111.2282 109.5867 109.4352 109.7035 109.617 107.1812 112.3752 109.7192 109.3357 109.252 109.4751 106.511 111.5023 109.8758 109.8512 109.0735 109.2153 107.2202 113.7221 109.6171 109.6456 107.8067 108.1532 107.7084 111.0021 110.9886 110.2612 108.3205 108.0805 108.0822 125.2725 123.3125 111.4013 126.0271 122.0015 111.9688 109.6752 110.0221 109.722 109.5259 109.0637 108.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 23 23 9 9 23 23 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 1 7 1 7 2 11 2 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 24 25 26 24 25 26 -0.0141 178.6728 -179.6849 -0.998 0.005 -179.4193 179.6759 0.2516 178.8554 57.0973 -59.3723 -59.6696 178.5722 62.1027 57.5906 -64.1675 179.3629 -178.8637 -57.8065 59.9169 59.7295 -179.2133 -61.4899 -57.7053 63.3519 -178.9247 176.9871 56.2411 -61.8003 -60.9891 178.2649 60.2235 55.2942 -65.4518 176.5068 60.3165 -60.208 -179.9425 -61.2075 178.268 58.5335 -178.0945 61.381 -58.3535 -1.2857 179.9971 120.4708 -58.2464 -123.3279 57.9549 -114.5144 124.9491 5.2653 64.9366 -55.6 -175.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4165 LenP2D= 14020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.81D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00349 0.00384 0.00493 0.00504 0.00691 0.01692 0.01749 0.01769 0.03469 0.03504 0.03524 0.03553 0.03639 0.04260 0.04808 0.04831 0.04896 0.05346 0.05550 0.05606 0.07178 0.07465 0.08326 0.08381 0.08459 0.09415 0.12085 0.12232 0.12266 0.13042 0.15958 0.15995 0.16000 0.16006 0.16037 0.16305 0.16412 0.20766 0.21852 0.21923 0.21977 0.23469 0.24411 0.24994 0.25086 0.27262 0.29349 0.29562 0.29676 0.30877 0.31569 0.32205 0.33886 0.33995 0.34017 0.34047 0.34061 0.34084 0.34105 0.34128 0.34280 0.34290 0.34346 0.34417 0.34482 0.35991 0.44331 0.46360 0.46997 0.85616 0.91955 RFO step: Lambda=-1.77106512D-07. 1 2 3 0.00216644 0.00000343 0.00000000 0.00000217 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.36435 2.36439 2.69492 2.69165 1.93579 2.91804 2.92149 2.09902 2.09899 2.91051 2.09090 2.09072 2.91725 2.09536 2.09529 2.90640 2.09866 2.09845 2.09097 2.09099 2.08871 2.89326 2.09028 2.08967 2.07726 2.24460 2.01752 2.02106 1.96925 1.91493 1.91470 1.90327 1.90321 1.85492 1.96275 1.91998 1.92035 1.90515 1.90465 1.84729 1.97090 1.90453 1.90452 1.91330 1.91322 1.85366 1.96907 1.91801 1.91902 1.89922 1.90112 1.85367 1.93783 1.93783 1.94539 1.87841 1.88078 1.88079 2.15847 2.16404 1.96068 2.16366 2.15555 1.96397 1.93446 1.94668 1.89773 1.88654 1.89644 1.90115 -0.00196 3.13836 -3.14008 0.00024 0.00810 -3.12812 -3.13697 0.00999 -3.13951 1.01617 -1.01239 -1.01359 -3.14109 1.11353 1.01799 -1.10951 -3.13808 -3.14095 -1.00853 1.00992 1.00975 -3.14102 -1.12257 -1.00880 1.12363 -3.14111 3.14031 1.01749 -1.01689 -1.00698 -3.12980 1.11901 1.00429 -1.11853 3.13028 1.04422 -1.04481 3.14129 -1.08328 3.11088 1.01379 -3.11154 1.08262 -1.01447 -0.01181 3.13107 2.12160 -1.01871 -2.14787 0.99501 -2.00328 2.17696 0.08019 1.13298 -0.96998 -3.06674 0.00004 0.00003 0.00003 0.00000 0.00005 0.00006 0.00001 0.00003 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00003 0.00012 0.00003 0.00004 0.00004 0.00004 0.00004 0.00006 0.00004 0.00005 0.00006 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00007 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00005 0.00007 -0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00004 -0.00005 0.00000 0.00003 0.00003 -0.00003 0.00003 0.00003 -0.00004 0.00003 0.00003 -0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00002 0.00004 0.00004 0.00001 -0.00012 -0.00001 0.00002 0.00006 0.00004 0.00001 -0.00007 0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00015 0.00007 0.00007 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00003 0.00003 0.00002 0.00005 -0.00009 -0.00001 0.00006 -0.00006 0.00003 0.00000 -0.00010 0.00000 0.00003 0.00004 -0.00013 0.00009 -0.00011 0.00011 -0.00032 0.00031 -0.00034 0.00029 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00004 -0.00002 -0.00005 0.00000 -0.00002 0.00003 0.00004 0.00002 0.00007 -0.00001 -0.00003 0.00002 -0.00019 -0.00016 -0.00023 -0.00024 -0.00021 -0.00027 -0.00017 -0.00014 -0.00021 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00021 0.00002 -0.00021 0.00002 -0.00021 0.00034 0.00031 0.00033 -0.00029 -0.00032 -0.00030 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00020 0.00005 0.00002 0.00002 0.00008 -0.00001 0.00006 0.00003 0.00002 0.00003 0.00029 0.00003 0.00005 0.00005 0.00004 0.00008 0.00009 0.00005 0.00008 0.00011 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00002 -0.00004 -0.00005 0.00004 -0.00007 0.00010 -0.00011 -0.00001 0.00015 -0.00005 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00010 0.00004 0.00010 -0.00012 0.00019 -0.00018 -0.00004 -0.00004 -0.00002 -0.00002 0.00006 0.00002 0.00001 -0.00020 0.00012 0.00008 -0.00007 0.00009 -0.00002 0.00005 -0.00005 -0.00011 0.00001 0.00011 -0.00001 0.00047 0.00064 0.00032 0.00049 0.00015 0.00018 0.00030 0.00033 0.00018 0.00018 0.00024 0.00016 0.00015 0.00022 0.00024 0.00024 0.00030 0.00011 0.00006 0.00018 0.00009 0.00003 0.00016 0.00009 0.00003 0.00016 0.00212 0.00177 0.00183 0.00218 0.00184 0.00189 0.00220 0.00186 0.00191 -0.00016 -0.00019 -0.00018 -0.00013 -0.00016 -0.00014 -0.00019 -0.00022 -0.00021 0.00301 0.00283 0.00330 0.00313 0.00326 0.00309 -0.00078 -0.00080 -0.00069 -0.00081 -0.00082 -0.00071 0.00005 0.00003 0.00002 0.00001 0.00007 0.00015 0.00005 0.00006 0.00006 0.00005 0.00002 0.00008 -0.00001 0.00005 0.00006 0.00026 0.00007 0.00008 0.00008 0.00008 0.00010 0.00009 0.00008 0.00011 0.00013 -0.00001 0.00000 0.00001 -0.00011 0.00004 0.00004 0.00000 -0.00001 0.00005 -0.00019 0.00009 -0.00008 0.00004 0.00019 -0.00004 -0.00007 0.00003 0.00004 -0.00004 -0.00006 0.00011 -0.00011 0.00017 -0.00005 0.00021 -0.00016 -0.00005 -0.00004 -0.00002 -0.00010 0.00008 0.00005 0.00004 -0.00018 0.00018 0.00000 -0.00007 0.00015 -0.00008 0.00008 -0.00004 -0.00022 0.00001 0.00014 0.00004 0.00034 0.00074 0.00021 0.00061 -0.00017 0.00048 -0.00004 0.00061 0.00015 0.00016 0.00020 0.00010 0.00012 0.00015 0.00021 0.00022 0.00026 0.00011 0.00004 0.00021 0.00013 0.00005 0.00023 0.00008 0.00000 0.00018 0.00193 0.00162 0.00160 0.00194 0.00163 0.00162 0.00203 0.00172 0.00170 -0.00013 -0.00018 -0.00016 -0.00010 -0.00015 -0.00012 -0.00017 -0.00022 -0.00020 0.00302 0.00262 0.00331 0.00291 0.00328 0.00288 -0.00045 -0.00049 -0.00036 -0.00110 -0.00114 -0.00102 2.36441 2.36442 2.69494 2.69166 1.93586 2.91819 2.92154 2.09907 2.09905 2.91056 2.09093 2.09081 2.91724 2.09540 2.09535 2.90666 2.09873 2.09854 2.09105 2.09107 2.08881 2.89336 2.09036 2.08978 2.07739 2.24459 2.01752 2.02107 1.96914 1.91497 1.91474 1.90327 1.90320 1.85497 1.96256 1.92007 1.92027 1.90519 1.90484 1.84726 1.97082 1.90456 1.90457 1.91326 1.91315 1.85377 1.96896 1.91818 1.91897 1.89943 1.90096 1.85363 1.93779 1.93781 1.94530 1.87849 1.88083 1.88084 2.15829 2.16422 1.96067 2.16358 2.15570 1.96388 1.93454 1.94664 1.89751 1.88656 1.89658 1.90118 -0.00162 3.13909 -3.13987 0.00084 0.00793 -3.12764 -3.13701 0.01060 -3.13937 1.01633 -1.01219 -1.01349 -3.14098 1.11368 1.01820 -1.10929 -3.13782 -3.14084 -1.00849 1.01013 1.00988 -3.14096 -1.12234 -1.00871 1.12363 -3.14093 -3.14095 1.01911 -1.01529 -1.00504 -3.12817 1.12063 1.00632 -1.11681 3.13198 1.04409 -1.04499 3.14113 -1.08337 3.11073 1.01367 -3.11171 1.08240 -1.01467 -0.00878 3.13369 2.12492 -1.01579 -2.14459 0.99789 -2.00372 2.17647 0.07982 1.13188 -0.97112 -3.06776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.009610 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.674993e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 11 9 10 9 10 23 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 11 24 25 26 1.2512 1.2512 1.4261 1.4244 1.0244 1.5442 1.546 1.1108 1.1107 1.5402 1.1065 1.1064 1.5437 1.1088 1.1088 1.538 1.1106 1.1105 1.1065 1.1065 1.1053 1.531 1.1061 1.1058 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 10 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 1 1 3 2 2 3 10 10 10 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 23 23 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 3 7 7 3 11 11 24 25 26 25 26 26 128.6063 115.5952 115.7982 112.8297 109.7173 109.7043 109.0491 109.0458 106.2793 112.4573 110.0068 110.0282 109.1571 109.1281 105.8421 112.924 109.1215 109.1212 109.624 109.6194 106.2067 112.8193 109.8939 109.9519 108.8172 108.9263 106.2077 111.0297 111.0297 111.4628 107.6248 107.7607 107.7614 123.6712 123.9902 112.3386 123.9683 123.5038 112.5271 110.8364 111.5367 108.7318 108.0909 108.6577 108.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 23 23 9 9 23 23 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 10 10 10 10 10 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 1 7 1 7 2 11 2 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 24 25 26 24 25 -0.1121 179.8145 -179.9131 0.0135 0.4641 -179.2282 -179.7352 0.5724 -179.8808 58.2223 -58.0058 -58.0746 -179.9715 63.8004 58.3265 -63.5703 -179.7985 -179.9633 -57.7845 57.8641 57.8543 -179.967 -64.3184 -57.7997 64.379 -179.9724 -180.0737 58.2979 -58.2635 -57.6957 -179.3241 64.1145 57.5416 -64.0868 179.3518 59.8293 -59.8633 179.9826 -62.0671 178.2403 58.0862 -178.2781 62.0294 -58.1247 -0.6764 179.3972 121.5588 -58.3675 -123.0637 57.0099 -114.7793 124.7303 4.5945 64.9148 -55.5756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.815533 0.000000 2.331835 2.337205 0.000000 4.352119 6.821574 4.951957 0.000000 2.833995 5.409820 3.778488 1.531653 0.000000 5.228123 7.914798 6.267504 1.528841 2.525681 0.000000 2.422602 4.395456 2.410418 2.542075 1.527902 3.894272 0.000000 6.672299 9.282895 7.472315 2.520551 3.879644 1.520449 5.062165 0.000000 1.227830 2.916260 1.396346 3.910553 2.552358 5.077833 1.520242 6.392539 0.000000 2.903706 1.227917 1.393518 6.284316 5.012813 7.533839 3.754055 8.798340 2.472131 0.000000 4.372243 2.394338 2.403616 7.289193 6.179516 8.652338 4.765579 9.803661 3.747804 1.505318 0.000000 4.753704 7.040438 5.073528 1.096734 2.162185 2.161206 2.782891 2.761560 4.185985 6.417012 7.309214 0.000000 4.803727 7.088015 5.077998 1.096716 2.160235 2.160089 2.764231 2.744200 4.203154 6.441467 7.320541 1.765280 0.000000 2.812239 5.462244 4.086186 2.164281 1.097276 2.743694 2.155013 4.155615 2.805035 5.204609 6.450114 3.069099 2.518728 0.000000 2.724007 5.390204 4.061352 2.159430 1.097349 2.755897 2.157924 4.173058 2.764876 5.158179 6.417200 2.501639 3.064411 1.758578 0.000000 5.209896 7.941194 6.447259 2.163041 2.750534 1.096254 4.172201 2.145435 5.200897 7.652182 8.835767 3.068646 2.515250 2.511720 3.079885 0.000000 5.185726 7.918009 6.456993 2.162670 2.766946 1.096175 4.194995 2.147192 5.203356 7.647179 8.838840 2.503920 3.067533 3.081545 2.542918 1.764901 0.000000 3.103462 4.734953 2.635539 2.755681 2.159434 4.184086 1.096942 5.180225 2.129402 3.966945 4.780967 2.544211 3.060665 3.062518 2.523199 4.706575 4.394688 0.000000 3.121932 4.759875 2.638609 2.799823 2.159616 4.200849 1.096698 5.207465 2.133724 3.982655 4.795648 3.156994 2.572421 2.485482 3.064153 4.367234 4.741450 1.771405 0.000000 6.999771 9.509242 7.590344 2.782887 4.195421 2.168652 5.211372 1.094653 6.605918 8.943724 9.862527 3.128259 2.553972 4.370259 4.729228 2.501071 3.065819 5.387193 5.123933 0.000000 6.982690 9.490574 7.598828 2.781824 4.206593 2.168483 5.229669 1.094653 6.608329 8.939823 9.865371 2.571600 3.100780 4.723462 4.397315 3.064502 2.504088 5.114918 5.447736 1.774778 0.000000 7.373330 10.073894 8.383856 3.471258 4.679123 2.159242 5.984087 1.094516 7.229249 9.674956 10.747957 3.762280 3.749783 4.820483 4.841588 2.472728 2.473700 6.157017 6.173940 1.771978 1.771998 0.000000 3.204060 3.206540 1.017316 4.907589 3.991377 6.342387 2.476922 7.396655 2.074212 2.071225 2.477653 4.912356 4.889316 4.422800 4.424588 6.611189 6.637246 2.450965 2.440168 7.421801 7.444886 8.378320 0.000000 4.770239 3.066962 2.708910 7.317386 6.322347 8.722041 4.876866 9.798764 4.039518 2.137845 1.093574 7.172968 7.399753 6.765476 6.495359 9.036911 8.862786 4.642332 4.996458 9.898333 9.738597 10.771237 2.558430 0.000000 4.760862 3.125632 2.644002 7.261230 6.262504 8.666419 4.804010 9.740774 3.992410 2.142299 1.093673 7.335651 7.128227 6.472078 6.677445 8.806294 8.985339 4.889516 4.582842 9.677909 9.841882 10.713809 2.439725 1.786481 0.000000 5.009426 2.526854 3.334675 8.279611 7.094778 9.598767 5.740318 10.799679 4.585917 2.138346 1.093452 8.331417 8.336564 7.293178 7.269174 9.734445 9.744103 5.804914 5.798593 10.877742 10.886682 11.718517 3.547151 1.781197 1.778477 0.000000 4.1372523 0.3162301 0.2970897 -9.91172 -9.90721 -9.89020 -9.88808 -9.88512 -9.87584 -0.99122 -0.96608 -0.87307 -0.74165 -0.71080 -0.69028 -0.63948 -0.58775 -0.54147 -0.53545 -0.52006 -0.45301 -0.44767 -0.42759 -0.42642 -0.40792 -0.38073 -0.37666 -0.36971 -0.36556 -0.35864 -0.35466 -0.34220 -0.31897 -0.31693 -0.29654 -0.29061 -0.28123 -0.28066 -0.25530 -0.23192 -0.19355 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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 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 -18.75051 -18.74945 -14.05114 -10.01679 -10.01469 -9.91172 -9.90721 -9.89020 -9.88808 -9.88512 -9.87584 -0.99122 -0.96608 -0.87307 -0.74165 -0.71080 -0.69028 -0.63948 -0.58775 -0.54147 -0.53545 -0.52006 -0.45301 -0.44767 -0.42759 -0.42642 -0.40792 -0.38073 -0.37666 -0.36971 -0.36556 -0.35864 -0.35466 -0.34220 -0.31897 -0.31693 -0.29654 -0.29061 -0.28123 -0.28066 -0.25530 -0.23192 -0.19355 -0.06376 0.00024 0.03229 0.07721 0.09031 0.09394 0.10620 0.12114 0.12948 0.13324 0.14759 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AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922142 0.000000 2.361703 2.363415 0.000000 4.394744 6.951838 5.026712 0.000000 2.860476 5.525215 3.829943 1.544158 0.000000 5.300432 8.081447 6.368201 1.545986 2.574289 0.000000 2.466253 4.503644 2.463019 2.563892 1.540176 3.946917 0.000000 6.771352 9.473288 7.602014 2.575349 3.954349 1.543742 5.139240 0.000000 1.251163 3.014261 1.426093 3.940314 2.564165 5.138425 1.538000 6.479625 0.000000 3.009379 1.251180 1.424360 6.404582 5.119026 7.687899 3.851759 8.975312 2.568546 0.000000 4.493445 2.454460 2.458435 7.399270 6.280859 8.795625 4.853893 9.965382 3.848148 1.531048 0.000000 4.832977 7.200752 5.160111 1.110751 2.185297 2.178247 2.798482 2.799021 4.233526 6.553487 7.423641 0.000000 4.838742 7.200366 5.157820 1.110737 2.185119 2.178194 2.800260 2.798534 4.235388 6.552098 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9.118452 10.022629 3.162808 2.612596 4.478321 4.817604 2.549077 3.108738 5.488556 5.192346 0.000000 7.095560 9.692795 7.729737 2.843286 4.280102 2.198510 5.299325 1.106505 6.698422 9.120123 10.023417 2.613411 3.162506 4.818515 4.479479 3.108816 2.548748 5.190505 5.488391 1.786085 0.000000 7.489120 10.284508 8.528555 3.538249 4.771521 2.203062 6.078357 1.105298 7.333413 9.871187 10.929539 3.815034 3.814519 4.939251 4.938358 2.529433 2.529587 6.254185 6.256025 1.786659 1.786676 0.000000 3.229101 3.231468 1.024376 4.967198 4.025920 6.425324 2.503375 7.509426 2.084536 2.085219 2.505545 4.969286 4.964317 4.445523 4.453330 6.697717 6.701681 2.491050 2.474991 7.547854 7.551736 8.505114 0.000000 4.902351 3.146463 2.783580 7.450057 6.436311 8.881354 4.976201 9.980268 4.149278 2.184585 1.106127 7.309165 7.533503 6.859049 6.615772 9.195298 9.013170 4.747252 5.081147 10.082672 9.915999 10.969341 2.606301 0.000000 4.897699 3.205258 2.724458 7.361807 6.368097 8.803078 4.896291 9.888620 4.106767 2.193157 1.105805 7.426168 7.220351 6.569608 6.795838 8.952420 9.119179 4.978490 4.661194 9.823751 9.977368 10.883810 2.489605 1.790521 0.000000 5.136640 2.576055 3.383794 8.395988 7.203575 9.751211 5.835123 10.969651 4.690871 2.152530 1.099239 8.457048 8.440726 7.375860 7.396173 9.882297 9.896659 5.907650 5.880565 11.042480 11.055704 11.909824 3.576337 1.791594 1.794356 0.000000 3.9730703 0.3053335 0.2866187 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4144 LenP2D= 13903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -517.994497571603 -518.099566510868 -0.105068939265 -518.223014030240 -0.123447519372 -517.553707143627 0.669306886614 -518.349169908346 -0.795462764719 -518.392053524560 -0.042883616214 -518.394034328443 -0.001980803883 -518.394140811865 -0.000106483422 -518.394145796730 -0.000004984865 -518.394147419151 -0.000001622421 -518.394194228417 -0.000046809267 -518.394194316800 -0.000000088383 -518.394194307624 0.000000009177 -518.394194325296 -0.000000017672 -518.394194328768 -0.000000003472 -518.394194328780 -0.000000000011 -518.394194328825 -0.000000000045 -518.394194329 17 5.165336422351e+02 -2.404381640299e+03 7.721098100811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79070110e-01 2.44735964e+00 -3.84425142e-02 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004394277 -0.035736120 -0.000210485 0.005727863 -0.037509264 0.000627289 0.000072789 -0.001776522 -0.000897351 0.005089105 -0.008181399 -0.001492029 0.002363183 0.002058202 0.000840366 -0.000252690 0.004921586 0.000222389 -0.003791198 -0.002785566 -0.000525356 -0.006111628 -0.001890152 0.000182481 -0.021285825 0.022015967 0.001594712 0.013707401 0.023853241 0.000070453 0.006208458 0.004302557 -0.001400412 -0.000896910 0.005258009 0.006499043 -0.001376828 0.006109615 -0.005939629 0.000220180 -0.004165350 -0.004187495 0.001251712 -0.004425520 0.003653276 0.001792698 -0.005269158 -0.005598937 0.001665112 -0.005736656 0.005109212 -0.000991655 0.007022206 0.005516341 -0.001037521 0.007266626 -0.005439820 -0.001146772 0.005107794 -0.005239111 -0.001197870 0.004727608 0.005643249 -0.007669220 -0.002181390 -0.000038512 -0.001004868 0.004018795 -0.000183795 0.000872170 0.006791787 0.005487266 0.000342449 0.007655226 -0.004649887 0.003055588 -0.001452123 0.000356741 0.037509264 0.008437669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.401625492628 -518.401680683533 -0.000055190905 -518.401679783688 0.000000899845 -518.401681032704 -0.000001249016 -518.401743076210 -0.000062043506 -518.401743160856 -0.000000084646 -518.401743149001 0.000000011855 -518.401743164735 -0.000000015734 -518.401743166880 -0.000000002145 -518.401743166912 -0.000000000032 -518.401743166932 -0.000000000020 -518.401743166933 -0.000000000001 -518.401743167 12 5.158317761117e+02 -2.383954380641e+03 7.623511116583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.753696 -18.753583 -14.052589 -10.023736 -10.020651 -9.920563 -9.916005 -9.896343 -9.894276 -9.891474 -9.882276 -0.976232 -0.955008 -0.859429 -0.736272 -0.703657 -0.685740 -0.635419 -0.585189 -0.537663 -0.526646 -0.518033 -0.453572 -0.440404 -0.427731 -0.419215 -0.402231 -0.379977 -0.375854 -0.365212 -0.364761 -0.358008 -0.353629 -0.339385 -0.318232 -0.316086 -0.296619 -0.290079 -0.284147 -0.279500 -0.251470 -0.231591 -0.198690 -0.072388 -0.010864 0.032083 0.074520 0.087855 0.088866 0.099983 0.113514 0.123505 0.128622 0.141591 0.148333 0.151124 0.159285 0.167270 0.169910 0.175263 0.178794 0.186114 0.197632 0.204873 0.216476 0.217699 0.236804 0.238315 0.241037 0.246406 0.254211 0.266071 0.276029 0.281858 0.299055 0.302559 0.315461 0.318448 0.336538 0.344568 0.354742 0.367788 0.373095 0.397331 0.436383 0.440307 0.446795 0.456517 0.484041 0.494266 0.523698 0.526433 0.556024 0.566615 0.570217 0.603181 0.685522 0.720289 0.740153 0.759889 0.790142 0.795953 0.826651 0.842601 0.865261 0.897178 0.921701 0.961865 0.972880 0.989337 1.000468 1.016702 1.019067 1.038589 1.067972 1.072457 1.081836 1.118423 1.128513 1.136350 1.142958 1.174895 1.210606 1.242085 1.325718 1.356017 1.486639 1.632649 1.670971 22.384714 22.413346 22.520592 22.581134 22.595541 22.631209 22.665827 22.674752 31.454402 41.523600 41.533865 29.117041 29.116822 22.044472 15.959157 15.958198 15.955925 15.954834 15.957911 15.958347 15.958836 15.957701 2.440241 2.689348 2.185451 1.382887 1.474236 1.430607 1.461711 1.583958 1.503922 1.678168 1.195399 1.503237 0.920808 1.504368 1.035507 0.954666 1.497176 1.323466 1.478307 1.186198 1.641116 2.049888 1.200526 1.244679 1.706017 1.124327 1.267576 1.373141 1.029725 2.105395 2.310667 2.493928 2.153172 2.195500 1.233131 1.060757 1.059174 1.223601 1.185369 1.447837 1.193990 1.056382 1.270463 1.038169 1.313588 1.296649 1.158820 1.021041 1.015074 1.119546 1.710727 1.216601 1.753659 1.435538 1.757295 1.177773 1.509950 1.366029 1.355685 1.641830 1.103217 1.274035 1.578759 1.052406 1.898963 1.187232 1.493995 1.750476 1.699743 2.109967 1.371131 2.096879 2.463381 2.525327 1.269969 1.305288 2.700076 3.345999 2.591269 2.756483 3.079985 1.839437 2.034524 2.014379 2.174438 2.269100 2.223750 2.580980 2.649433 2.615166 2.638863 2.994348 2.833435 2.872053 2.843510 3.088201 2.979403 3.036999 3.026442 2.411309 2.931759 2.957019 2.541602 2.582747 2.613741 2.576494 2.834920 2.579260 2.601263 2.719702 2.552621 2.551414 2.594281 3.692966 2.774467 2.817619 5.095581 5.097842 57.405389 57.407989 57.412794 57.407429 57.389491 57.394906 57.380935 57.371642 80.074848 105.846955 105.846054 5.158317761117D+02 PT697.100S 2017-04-29T09:44:34.000+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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.158176 -0.168795 -0.396457 -0.346696 -0.358076 -0.367163 -0.603540 -0.701018 0.260446 0.233895 -0.810229 0.189104 0.186076 0.219115 0.222894 0.203953 0.205066 0.238451 0.236911 0.210560 0.210731 0.220799 0.328969 0.240131 0.231144 0.271905 0.00000 -9.92056 -9.91601 -9.89634 -9.89428 -9.89147 -9.88228 -0.97623 -0.95501 -0.85943 -0.73627 -0.70366 -0.68574 -0.63542 -0.58519 -0.53766 -0.52665 -0.51803 -0.45357 -0.44040 -0.42773 -0.41922 -0.40223 -0.37998 -0.37585 -0.36521 -0.36476 -0.35801 -0.35363 -0.33939 -0.31823 -0.31609 -0.29662 -0.29008 -0.28415 -0.27950 -0.25147 -0.23159 -0.19869 -0.07239 -0.01086 0.03208 0.07452 0.08785 0.08887 0.09998 0.11351 0.12351 0.12862 0.14159 0.14833 0.15112 0.15928 0.16727 0.16991 0.17526 0.17879 0.18611 0.19763 0.20487 0.21648 0.21770 0.23680 0.23832 0.24104 0.24641 0.25421 0.26607 0.27603 0.28186 0.29906 0.30256 0.31546 0.31845 0.33654 0.34457 0.35474 0.36779 0.37309 0.39733 0.43638 0.44031 0.44679 0.45652 0.48404 0.49427 0.52370 0.52643 0.55602 0.56662 0.57022 0.60318 0.68552 0.72029 0.74015 0.75989 0.79014 0.79595 0.82665 0.84260 0.86526 0.89718 0.92170 0.96186 0.97288 0.98934 1.00047 1.01670 1.01907 1.03859 1.06797 1.07246 1.08184 1.11842 1.12851 1.13635 1.14296 1.17490 1.21061 1.24209 1.32572 1.35602 1.48664 1.63265 1.67097 22.38471 22.41335 22.52059 22.58113 22.59554 22.63121 22.66583 22.67475 31.45440 41.52360 41.53386 1 2 3 4 5 6 7 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13255 0.85912 0.98175 0.85400 1.33907 1.04793 0.98092 0.43153 0.19569 0.35197 1.13256 0.85912 0.98224 0.85346 1.30363 1.08420 0.97823 0.40935 0.22308 0.35634 1.15925 0.83103 0.83204 0.73337 0.97263 0.98006 1.14729 0.09118 0.16824 0.50209 1.17431 0.81424 0.72416 0.61476 0.86023 0.87767 0.91264 0.04089 0.14042 0.17827 1.17428 0.81425 0.72422 0.61728 0.84223 0.88455 0.93534 0.02895 0.10403 0.22752 1.17431 0.81428 0.72442 0.60836 0.85052 0.88014 0.91992 0.04427 0.13913 0.20068 1.17426 0.81414 0.72263 0.66890 0.86675 0.89358 0.91862 0.10581 0.18921 0.22845 1.17426 0.81436 0.72482 0.68494 0.88355 0.90023 0.91580 0.16674 0.20086 0.22887 1.17461 0.81407 0.79369 0.25400 0.87728 0.86360 0.71318 0.05397 0.02938 0.15609 1.17462 0.81420 0.79821 0.23599 0.84422 0.89352 0.71836 0.08245 0.03435 0.15758 1.17419 0.81430 0.72533 0.72401 0.91992 0.89434 0.92478 0.22650 0.19146 0.20129 0.51344 0.30492 0.51346 0.30479 0.51142 0.26941 0.51139 0.26874 0.51377 0.28712 0.51378 0.28702 0.50795 0.25521 0.50810 0.25589 0.51093 0.28050 0.51093 0.28049 0.51120 0.26978 0.49761 0.18173 0.50404 0.25499 0.50515 0.26118 0.50465 0.22391 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.174545 -0.182220 -0.417177 -0.337594 -0.352647 -0.356032 -0.582349 -0.694444 0.270115 0.246513 -0.796121 0.181646 0.181753 0.219167 0.219865 0.199114 0.199202 0.236842 0.236010 0.208567 0.208580 0.219017 0.320660 0.240968 0.233675 0.271434 0.00000 -5.94928436e-01 2.50746158e+00 4.91000937e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5122 6.3733 0.1248 6.5515 -69.1540 -71.5662 -66.2439 16.1513 0.3747 -0.1658 -0.1659 -2.5782 2.7441 16.1513 0.3747 -0.1658 34.8397 2.1833 1.6245 7.0870 40.2790 1.4652 12.0196 -3.5136 0.5940 -0.2105 -4553.5163 -390.2709 -103.7545 188.0030 9.5409 2.8632 -3.4510 6.9016 -1.3338 -845.1850 -766.3059 -73.0334 -1.4911 2.5875 -8.4298 0 -518.4017432 4.609E-9 4.305E-5 -0.1233768,-1.9168215,2.0401982,12.0081278,0.2785541,-0.1232336 C01 [X(C8H15N1O2)] -0.5949284 2.5074616 0.0491001 @ 0.000052181 -0.000041206 -0.000023872 -0.000021180 -0.000042192 0.000030848 0.000038338 -0.000031880 0.000040225 -0.000039583 0.000093638 -0.000005688 0.000101509 -0.000095412 -0.000005172 0.000019621 -0.000041533 -0.000006446 -0.000141478 0.000124135 0.000026386 0.000018394 0.000019823 0.000001726 -0.000003721 -0.000082746 0.000024448 0.000027820 -0.000044607 -0.000100109 -0.000016998 0.000098135 0.000056951 0.000003602 0.000010488 0.000024208 -0.000003180 0.000012450 -0.000025454 -0.000010833 -0.000022198 -0.000009334 -0.000020385 -0.000021528 0.000027691 -0.000009048 -0.000008650 -0.000024961 -0.000012993 -0.000002151 0.000037196 0.000014239 0.000044909 0.000008703 0.000013263 0.000008422 -0.000040932 0.000010682 0.000015290 -0.000042572 0.000007044 0.000017192 0.000033382 -0.000022348 -0.000046384 0.000000408 -0.000012733 0.000053987 0.000001442 -0.000016790 0.000028183 0.000025434 -0.000020087 0.000015340 -0.000045324 0.000044661 -0.000061507 -0.000009186 142.09109999999998 AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000025425 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11385.inp" -scrdir="/scratch/" chk=000025425-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 000025425 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 16 16 14 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 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 1.0078250 0 0 2 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 (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| 0.000131 0.000043 0.167429 0.033483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.964467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.3697556084 140 324 140 43 43 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 26 26 26 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 0 142.09109999999998 AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922142 0.000000 2.361703 2.363415 0.000000 4.394743 6.951838 5.026711 0.000000 2.860476 5.525216 3.829942 1.544158 0.000000 5.300432 8.081448 6.368201 1.545986 2.574290 0.000000 2.466253 4.503644 2.463018 2.563892 1.540176 3.946917 0.000000 6.771351 9.473288 7.602013 2.575349 3.954349 1.543742 5.139240 0.000000 1.251163 3.014261 1.426092 3.940314 2.564165 5.138425 1.538000 6.479625 0.000000 3.009380 1.251180 1.424360 6.404582 5.119027 7.687899 3.851759 8.975312 2.568546 0.000000 4.493445 2.454460 2.458435 7.399270 6.280859 8.795625 4.853893 9.965382 3.848148 1.531048 0.000000 4.832977 7.200752 5.160111 1.110751 2.185297 2.178247 2.798482 2.799021 4.233526 6.553487 7.423641 0.000000 4.838742 7.200366 5.157820 1.110737 2.185118 2.178193 2.800260 2.798534 4.235388 6.552098 7.423468 1.777413 0.000000 2.780140 5.528620 4.109136 2.185810 1.106458 2.813208 2.171370 4.253049 2.786959 5.276082 6.529775 3.102714 2.546331 0.000000 2.769864 5.529942 4.113754 2.186014 1.106363 2.811814 2.170924 4.252633 2.785257 5.279276 6.531942 2.548338 3.102689 1.765401 0.000000 5.257875 8.086227 6.541493 2.177751 2.797322 1.108816 4.232191 2.182284 5.253648 7.795713 8.977863 3.092010 2.531618 2.580408 3.126721 0.000000 5.253294 8.087193 6.543724 2.177720 2.797929 1.108779 4.231342 2.182197 5.252676 7.797378 8.978400 2.531237 3.091932 3.130207 2.579608 1.773454 0.000000 3.171783 4.864630 2.708416 2.801875 2.183932 4.243495 1.110562 5.265472 2.168099 4.079005 4.875697 2.577116 3.132785 3.093459 2.535800 4.775269 4.431611 0.000000 3.180610 4.862153 2.699825 2.802466 2.184596 4.245497 1.110453 5.266819 2.169437 4.073517 4.871176 3.129921 2.579758 2.537274 3.093536 4.435837 4.776256 1.776202 0.000000 7.098885 9.691818 7.727569 2.843016 4.279541 2.198502 5.299731 1.106495 6.698992 9.118452 10.022629 3.162808 2.612596 4.478322 4.817605 2.549077 3.108739 5.488556 5.192346 0.000000 7.095560 9.692795 7.729736 2.843286 4.280102 2.198510 5.299325 1.106506 6.698422 9.120123 10.023417 2.613410 3.162505 4.818515 4.479479 3.108816 2.548748 5.190505 5.488390 1.786086 0.000000 7.489120 10.284508 8.528554 3.538249 4.771521 2.203061 6.078357 1.105299 7.333413 9.871187 10.929539 3.815034 3.814518 4.939251 4.938358 2.529433 2.529587 6.254185 6.256025 1.786660 1.786677 0.000000 3.229100 3.231468 1.024375 4.967198 4.025920 6.425324 2.503375 7.509426 2.084536 2.085219 2.505545 4.969286 4.964317 4.445523 4.453329 6.697717 6.701681 2.491051 2.474991 7.547854 7.551736 8.505114 0.000000 4.902351 3.146462 2.783580 7.450057 6.436311 8.881353 4.976201 9.980268 4.149277 2.184584 1.106127 7.309165 7.533503 6.859048 6.615771 9.195298 9.013169 4.747252 5.081147 10.082672 9.915998 10.969340 2.606300 0.000000 4.897699 3.205257 2.724459 7.361806 6.368097 8.803078 4.896291 9.888620 4.106766 2.193156 1.105805 7.426168 7.220351 6.569608 6.795838 8.952420 9.119179 4.978489 4.661195 9.823751 9.977367 10.883810 2.489605 1.790520 0.000000 5.136641 2.576055 3.383795 8.395988 7.203576 9.751211 5.835124 10.969652 4.690872 2.152530 1.099240 8.457048 8.440727 7.375860 7.396173 9.882298 9.896659 5.907651 5.880566 11.042481 11.055704 11.909824 3.576337 1.791595 1.794356 0.000000 C8H15NO2 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 0 142.09109999999998 AuxInfo=1/0/N:8,11,6,4,5,7,10,9,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s3s7;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9730708 0.3053335 0.2866187 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= 4656 NPrTT= 23281 LenC2= 4144 LenP2D= 13903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.010265617522 -518.101282425951 -0.091016808429 -518.226258772795 -0.124976346844 -517.508804458870 0.717454313925 -518.356295789297 -0.847491330426 -518.398083267466 -0.041787478169 -518.401431357614 -0.003348090149 -518.401673454655 -0.000242097041 -518.401680641273 -0.000007186617 -518.401682749514 -0.000002108241 -518.401744792531 -0.000062043018 -518.401744851705 -0.000000059174 -518.401744832043 0.000000019663 -518.401744886904 -0.000000054861 -518.401744891204 -0.000000004300 -518.401744891223 -0.000000000020 -518.401744891265 -0.000000000041 -518.401744891 17 5.158317719088e+02 -2.383954381406e+03 7.623511089970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122591. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.32D+02 6.37D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 6.74D+01 2.29D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.09D-01 6.41D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 8.54D-05 1.09D-03. 36 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 9.57D-09 1.61D-05. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 6.97D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 5.15D-15 1.23D-09 XBig12= 1.88D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.806 1.641 98.157 -0.006 -0.060 70.668 168.307 -5.680 195.727 0.078 -0.026 116.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.400S 2017-04-29T09:47:52.000+02:00 -18.75370 -18.75358 -14.05259 -10.02374 -10.02065 -9.92056 -9.91601 -9.89634 -9.89428 -9.89147 -9.88228 -0.97623 -0.95501 -0.85943 -0.73627 -0.70366 -0.68574 -0.63542 -0.58519 -0.53766 -0.52665 -0.51803 -0.45357 -0.44040 -0.42773 -0.41922 -0.40223 -0.37998 -0.37585 -0.36521 -0.36476 -0.35801 -0.35363 -0.33939 -0.31823 -0.31609 -0.29662 -0.29008 -0.28415 -0.27950 -0.25147 -0.23159 -0.19869 -0.07239 -0.01086 0.03208 0.07452 0.08785 0.08887 0.09998 0.11351 0.12350 0.12862 0.14159 0.14833 0.15112 0.15928 0.16727 0.16991 0.17526 0.17879 0.18611 0.19763 0.20487 0.21647 0.21770 0.23680 0.23831 0.24104 0.24641 0.25421 0.26607 0.27603 0.28186 0.29906 0.30256 0.31546 0.31845 0.33654 0.34457 0.35474 0.36779 0.37309 0.39733 0.43638 0.44031 0.44679 0.45652 0.48404 0.49427 0.52370 0.52643 0.55602 0.56662 0.57022 0.60318 0.68552 0.72029 0.74015 0.75989 0.79014 0.79595 0.82665 0.84260 0.86526 0.89718 0.92170 0.96186 0.97288 0.98934 1.00047 1.01670 1.01907 1.03859 1.06797 1.07246 1.08184 1.11842 1.12851 1.13635 1.14296 1.17489 1.21061 1.24209 1.32571 1.35602 1.48664 1.63265 1.67097 22.38471 22.41335 22.52059 22.58113 22.59554 22.63121 22.66583 22.67475 31.45440 41.52360 41.53387 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.174539 -0.182223 -0.417177 -0.337596 -0.352655 -0.356039 -0.582339 -0.694442 0.270095 0.246524 -0.796118 0.181649 0.181755 0.219170 0.219867 0.199115 0.199204 0.236841 0.236010 0.208567 0.208580 0.219016 0.320661 0.240966 0.233674 0.271433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.174539 -0.182223 -0.096516 0.025807 0.086383 0.042280 -0.109488 -0.058279 0.270095 0.246524 -0.050045 0.00000 5.71608931e-01 -2.51335991e+00 4.97702633e-03 1.34805675e+02 1.64082039e+00 9.81574310e+01 -6.09933650e-03 -5.98640744e-02 7.06682060e+01 -11.5215 -7.2901 -0.0007 0.0005 0.0008 7.3889 26.9335 37.7082 46.5225 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 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 26.6620 34.0759 43.0823 62.1397 63.9151 103.4900 112.1467 139.9899 155.3617 223.2307 223.4517 250.6187 355.5015 393.2665 437.7588 531.2265 536.8333 593.7514 674.2200 705.3530 726.1151 757.8173 846.8306 872.6024 884.3358 905.1260 959.3933 998.1654 1016.8939 1032.1763 1071.1242 1075.7124 1103.8277 1110.8054 1137.5516 1198.2540 1202.3185 1243.9709 1259.9400 1288.4562 1297.0262 1304.1995 1349.7412 1360.7732 1372.9705 1389.4733 1416.5182 1441.2648 1457.8881 1465.2561 1467.2949 1470.6469 1476.5880 1479.5430 1489.3068 1653.2833 1687.1611 2951.1649 2956.7472 2972.9008 2973.7039 2987.1572 2993.3081 3001.0850 3004.5392 3026.5153 3063.2043 3070.4480 3073.1341 3073.8650 3136.7049 3508.8687 1.3812 1.9390 2.5049 4.0398 3.8786 2.0170 2.1897 2.5878 4.1625 1.1321 4.4609 5.3740 3.8713 3.1532 4.1546 2.6222 3.8722 2.6827 1.1265 5.0797 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