Gaussian 09 GINC-KIMIK2121 CBGUSER 000017813 EM64L-G09RevD.01 22-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 176.13049999999993 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2933.inp" -scrdir="/scratch/" chk=000017813.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 000017813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 5 12 13 14 5 6 10 7 8 15 9 16 9 17 18 11 19 13 14 20 21 22 1.3636 1.4257 1.1606 1.1606 1.395 1.3949 1.4568 1.3949 1.3949 1.0875 1.3949 1.0867 1.3948 1.086 1.0861 1.3548 1.0895 1.4278 1.4274 1.0946 1.0943 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 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 5 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 4 4 11 10 10 13 1 1 1 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 6 10 10 4 7 7 8 15 15 9 16 16 9 17 17 8 18 18 11 19 19 13 14 14 20 21 22 21 22 22 116.973 119.994 121.06 118.946 121.2018 118.8038 119.9944 120.0035 120.9582 119.0383 120.0099 120.4257 119.5644 120.0023 120.007 119.9908 119.9959 120.0066 119.9975 126.6381 113.8182 119.5419 119.0129 121.622 119.3553 110.3884 111.0192 108.22 109.9822 108.584 108.5762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 2 3 2 3 13 14 13 14 11 11 11 11 22 5 22 5 -1 -1 -2 -2 180.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1789 180.0976 179.8734 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 12 12 5 5 5 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 15 15 5 5 16 16 6 6 17 17 4 4 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 4 7 20 21 22 1 7 1 7 8 15 8 15 11 19 11 19 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 18 13 14 13 14 90.007 -90.0111 63.3961 -58.8371 -177.9001 179.9856 0.004 -0.0182 -179.9998 -0.009 179.9701 179.9947 -0.0262 88.7453 -91.7327 -91.2584 88.2636 -179.9809 -0.0415 0.0012 179.9406 0.0089 -179.996 -179.9706 0.0245 -0.0013 179.9803 -179.9412 0.0403 -0.0038 -179.9853 -179.9989 0.0196 -179.7595 -0.9014 0.7432 179.6012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4718 LenP2D= 16502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.49D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00363 0.01258 0.01810 0.01874 0.02126 0.02140 0.02156 0.02158 0.02165 0.02201 0.02264 0.02328 0.02421 0.03880 0.04303 0.07882 0.08441 0.09311 0.10010 0.10679 0.13990 0.15376 0.15925 0.15974 0.16027 0.16087 0.16229 0.16771 0.20325 0.21895 0.21970 0.23526 0.24295 0.24629 0.25716 0.29505 0.34195 0.34337 0.34536 0.34852 0.35085 0.35262 0.35280 0.35368 0.36948 0.39679 0.41120 0.41811 0.41906 0.42583 0.45065 0.46142 0.46616 0.48056 0.51405 0.53753 0.73542 1.16192 1.27792 RFO step: Lambda=-4.15561829D-08. 1 2 3 0.00154567 0.00000131 0.00000000 0.00000094 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.61115 2.77538 2.26194 2.26237 2.71658 2.70094 2.75231 2.67552 2.65554 2.07241 2.66563 2.06658 2.67558 2.06712 2.07003 2.62972 2.07863 2.73226 2.72122 2.08946 2.08983 2.07655 2.09574 2.04825 2.19675 2.03803 2.01302 2.16172 2.10785 2.12974 2.06452 2.08868 2.09362 2.09969 2.08976 2.08183 2.09963 2.10173 2.10379 2.08359 2.09572 2.34427 1.96872 1.96961 2.05008 2.25109 1.98003 1.93547 1.93193 1.82231 1.92764 1.91411 1.92996 3.13914 3.25368 3.13233 3.16869 -3.03315 0.14548 0.95028 -1.19557 3.01048 -3.05267 0.05313 0.06977 -3.10762 -0.05079 3.11526 3.10819 -0.00895 0.31167 -2.87009 -2.84897 0.25245 3.07993 -0.04547 -0.02270 3.13508 0.01727 -3.12452 3.13408 -0.00771 -0.01270 -3.14027 3.11280 -0.01477 0.01557 -3.14014 -3.12582 0.00165 -3.13672 0.07768 0.04506 -3.02373 0.00009 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 0.00000 -0.00001 -0.00001 -0.00008 0.00000 0.00007 0.00008 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00008 0.00002 -0.00001 0.00005 -0.00001 -0.00016 0.00003 -0.00002 -0.00001 0.00009 -0.00008 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00008 0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 -0.00020 0.00009 0.00010 0.00000 -0.00024 0.00024 -0.00001 0.00004 0.00006 0.00000 0.00004 -0.00013 0.00023 -0.00060 -0.00057 0.00015 0.00009 0.00048 0.00087 0.00085 0.00094 0.00075 0.00037 0.00103 0.00065 -0.00018 -0.00008 -0.00044 -0.00033 0.00042 0.00025 0.00070 0.00053 -0.00070 -0.00067 -0.00028 -0.00025 -0.00009 -0.00015 -0.00019 -0.00026 0.00000 0.00010 -0.00003 0.00007 0.00018 0.00008 0.00025 0.00015 -0.00023 -0.00009 -0.00006 0.00009 0.00005 -0.00005 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00005 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00009 0.00006 0.00003 0.00000 -0.00006 0.00005 0.00007 -0.00002 0.00008 -0.00002 -0.00010 -0.00001 0.00003 -0.00005 -0.00019 -0.00016 -0.00001 -0.00038 0.00029 0.00027 0.00026 -0.00013 0.00023 0.00000 0.00037 -0.00011 -0.00005 -0.00023 -0.00018 0.00068 0.00054 0.00082 0.00067 0.00017 0.00013 -0.00022 -0.00026 -0.00003 0.00004 -0.00008 -0.00001 0.00008 -0.00008 0.00012 -0.00004 0.00004 0.00021 -0.00003 0.00014 -0.00028 -0.00013 -0.00014 0.00001 0.00023 -0.00005 -0.00002 -0.00003 -0.00011 0.00003 0.00010 0.00008 -0.00002 -0.00001 -0.00005 -0.00001 0.00005 0.00001 -0.00001 0.00004 -0.00002 -0.00008 -0.00001 -0.00004 0.00005 -0.00001 -0.00022 0.00002 0.00002 -0.00004 0.00012 -0.00014 0.00002 -0.00006 0.00000 0.00005 -0.00004 -0.00008 0.00012 0.00003 -0.00001 -0.00003 0.00000 0.00006 -0.00006 -0.00029 0.00015 0.00013 0.00000 -0.00031 0.00029 0.00006 0.00002 0.00014 -0.00002 -0.00006 -0.00014 0.00026 -0.00065 -0.00076 -0.00001 0.00008 0.00010 0.00116 0.00112 0.00120 0.00062 0.00060 0.00104 0.00101 -0.00029 -0.00013 -0.00067 -0.00051 0.00111 0.00079 0.00152 0.00120 -0.00052 -0.00053 -0.00050 -0.00051 -0.00012 -0.00011 -0.00027 -0.00027 0.00008 0.00002 0.00009 0.00003 0.00022 0.00029 0.00022 0.00028 -0.00051 -0.00022 -0.00019 0.00010 2.61139 2.77533 2.26192 2.26234 2.71647 2.70096 2.75241 2.67560 2.65552 2.07240 2.66557 2.06657 2.67563 2.06713 2.07002 2.62976 2.07861 2.73218 2.72121 2.08942 2.08989 2.07654 2.09552 2.04828 2.19677 2.03800 2.01313 2.16157 2.10788 2.12968 2.06452 2.08873 2.09358 2.09961 2.08988 2.08186 2.09962 2.10171 2.10379 2.08365 2.09567 2.34399 1.96887 1.96974 2.05007 2.25078 1.98032 1.93553 1.93196 1.82244 1.92762 1.91405 1.92982 3.13940 3.25302 3.13158 3.16868 -3.03307 0.14558 0.95144 -1.19444 3.01168 -3.05205 0.05372 0.07081 -3.10660 -0.05108 3.11513 3.10752 -0.00946 0.31277 -2.86930 -2.84746 0.25365 3.07941 -0.04600 -0.02321 3.13456 0.01716 -3.12463 3.13381 -0.00798 -0.01261 -3.14025 3.11289 -0.01474 0.01579 -3.13985 -3.12561 0.00193 -3.13723 0.07746 0.04487 -3.02364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.005372 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.430197e-08 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 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 5 12 13 14 5 6 10 7 8 15 9 16 9 17 18 11 19 13 14 20 21 22 1.3818 1.4687 1.197 1.1972 1.4376 1.4293 1.4565 1.4158 1.4053 1.0967 1.4106 1.0936 1.4159 1.0939 1.0954 1.3916 1.1 1.4458 1.44 1.1057 1.1059 1.0989 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 4 4 11 10 10 13 1 1 1 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 6 10 10 4 7 7 8 15 15 9 16 16 9 17 17 8 18 18 11 19 19 13 14 14 20 21 22 21 22 22 120.0772 117.3562 125.8648 116.7706 115.3373 123.8573 120.7711 122.0248 118.2881 119.6723 119.9559 120.3032 119.7345 119.2798 120.2997 120.4205 120.5383 119.3807 120.0761 134.3171 112.7995 112.8504 117.4607 128.9779 113.4473 110.8943 110.6917 104.4105 110.4458 109.6703 110.5786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 2 3 2 13 14 13 11 11 11 22 5 22 -1 -1 -2 179.8595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.4219 179.4695 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 12 12 5 5 5 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 15 15 5 5 16 16 6 6 17 17 4 4 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 4 7 20 21 22 1 7 1 7 8 15 8 15 11 19 11 19 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 18 13 14 13 -173.7866 8.3353 54.4471 -68.5009 172.4876 -174.9053 3.0439 3.9975 -178.0533 -2.9098 178.4913 178.0861 -0.5128 17.8572 -164.4442 -163.2342 14.4644 176.4672 -2.6053 -1.3008 179.6268 0.9895 -179.0218 179.5695 -0.4418 -0.7274 -179.9241 178.3504 -0.8463 0.8921 -179.9168 -179.0965 0.0946 -179.7206 4.4506 2.5816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511124 0.000000 4.401683 4.464926 0.000000 2.403396 4.888370 3.730496 0.000000 1.363628 5.721527 4.181093 1.394968 0.000000 3.670312 5.694461 4.231627 1.394935 2.416054 0.000000 2.374493 7.078426 5.003510 2.416040 1.394914 2.789648 0.000000 4.153256 7.056606 5.045796 2.416136 2.789831 1.394929 2.415857 0.000000 3.651492 7.657315 5.387462 2.789915 2.416130 2.415998 1.394854 1.394794 0.000000 2.854169 3.455817 3.495641 1.456778 2.482955 2.456638 3.757637 3.740381 4.246530 0.000000 3.515641 2.588424 2.587963 2.512630 3.385712 3.372853 4.655558 4.646257 5.170783 1.354810 0.000000 1.425710 5.836038 5.661962 3.241540 2.378179 4.472909 3.210030 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13215 0.85960 0.92978 0.89001 1.32709 0.97072 1.19360 0.45159 0.12054 0.39334 1.16040 0.82961 0.95275 0.74661 1.03881 0.84594 0.84168 0.14895 0.20241 0.19667 1.16041 0.82959 0.95404 0.75336 0.81431 0.90111 1.00686 0.19664 0.18762 0.15948 1.17423 0.81385 0.75315 0.39088 0.89567 0.90516 0.85966 -0.08766 -0.01575 0.09406 1.17435 0.81383 0.77044 0.30912 0.92260 0.81770 0.83198 -0.01275 0.05619 0.11169 1.17436 0.81399 0.75371 0.53686 0.92073 0.87717 0.83359 0.09554 0.12536 0.22443 1.17434 0.81402 0.75431 0.52206 0.90847 0.89354 0.83759 0.09899 0.13038 0.21714 1.17437 0.81413 0.75570 0.51368 0.90815 0.89612 0.82478 0.01715 0.16886 0.16246 1.17439 0.81411 0.75774 0.51627 0.93637 0.87267 0.81343 0.14380 0.03768 0.13843 1.17443 0.81381 0.76258 0.57804 0.93122 0.77500 0.88210 0.03650 0.21307 0.19198 1.17423 0.81413 0.75554 0.32976 0.90902 0.87300 0.88308 -0.12322 0.09128 -0.06619 1.17431 0.81431 0.74917 0.67182 0.97770 0.77915 0.90356 0.19486 0.09514 0.16643 1.17451 0.81362 0.78104 0.31256 0.93279 0.82010 0.82085 0.16712 0.20881 0.22691 1.17450 0.81359 0.77840 0.32222 0.80993 0.85414 0.91043 0.23822 0.18130 0.16114 0.51777 0.22866 0.51491 0.22610 0.51890 0.23937 0.51911 0.24071 0.51457 0.20993 0.51822 0.25896 0.52039 0.26976 0.51591 0.23782 -5.2513 -1.7785 3.3366 6.4709 -89.9065 -73.4302 -86.4927 0.6744 0.0244 5.6881 -6.6300 9.8463 -3.2162 0.6744 0.0244 5.6881 -113.6994 -18.0279 13.6514 -14.7239 21.6094 -28.4672 -3.4420 -4.0294 15.5605 4.5600 -2723.2528 -847.6174 -503.5724 40.2867 -80.5428 -1.7494 35.8902 20.5737 20.7655 -541.5562 -522.2612 -251.8070 42.8909 -1.9512 -20.5775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570653 0.000000 2.977351 4.337787 0.000000 2.382423 4.963183 4.265484 0.000000 1.381764 5.876220 4.023479 1.437553 0.000000 3.679938 5.799370 5.641282 1.429275 2.449021 0.000000 2.468540 7.255794 5.231842 2.480667 1.415827 2.819955 0.000000 4.215253 7.187576 6.558715 2.479460 2.837026 1.405254 2.454386 0.000000 3.736545 7.816784 6.376455 2.855811 2.447204 2.434245 1.410589 1.415855 0.000000 2.884234 3.508935 3.707666 1.456461 2.577047 2.457512 3.851567 3.770772 4.308677 0.000000 2.998132 2.642808 2.632885 2.624834 3.292287 3.806924 4.688897 5.061112 5.411688 1.391590 0.000000 1.468668 6.798766 3.429757 3.749099 2.469886 4.917465 2.913584 5.161446 4.323400 4.343847 4.303815 0.000000 4.395834 1.196967 3.420779 3.855716 4.698092 4.819872 6.085346 6.175057 6.705318 2.425419 1.445850 5.652788 0.000000 2.608755 3.476758 1.197192 3.316873 3.401099 4.670795 4.747390 5.725533 5.747789 2.555610 1.440010 3.550171 2.412678 0.000000 4.551661 5.522493 6.149661 2.175123 3.440613 1.096673 3.916624 2.168696 3.429194 2.626438 3.981112 5.879000 4.704139 5.079622 0.000000 2.745386 8.026770 5.485617 3.472198 2.182428 3.913370 1.093586 3.441743 2.171611 4.752021 5.410254 2.596565 6.839501 5.218340 5.010031 0.000000 5.308604 7.909805 7.594939 3.467058 3.930872 2.173102 3.445967 1.093873 2.183944 4.630236 5.967902 6.233868 6.973112 6.728655 2.500059 4.344862 0.000000 4.630401 8.911646 7.317060 3.951182 3.436068 3.429045 2.169297 2.181533 1.095412 5.403760 6.495304 4.975192 7.799027 6.765720 4.337101 2.490452 2.518699 0.000000 3.938783 3.317184 4.645911 2.138413 3.476608 2.556128 4.610814 3.958842 4.796142 1.099963 2.082129 5.406408 2.500548 3.457945 2.255537 5.593893 4.620441 5.866705 0.000000 2.130222 7.376320 3.785732 4.070972 2.755175 5.103208 2.874650 5.177469 4.218712 4.804560 4.822952 1.105692 6.210712 4.014913 6.102367 2.394460 6.207479 4.746721 5.872757 0.000000 2.127854 7.504832 4.414588 4.187285 2.847033 5.210147 2.954420 5.277117 4.307332 4.927909 5.047456 1.105893 6.374532 4.454323 6.212000 2.424906 6.304420 4.820905 5.918887 1.816545 0.000000 2.041509 6.601101 2.888633 4.412120 3.318612 5.707450 3.973120 6.116214 5.375499 4.692047 4.320610 1.098863 5.529182 3.302453 6.586019 3.693198 7.203226 6.065118 5.765902 1.802225 1.812397 0.000000 1.1065741 0.4975332 0.3523493 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4694 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.20D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -607.612580135014 -607.664850699743 -0.052270564729 -607.693616203347 -0.028765503604 -607.419748168029 0.273868035317 -607.769633561675 -0.349885393645 -607.788763172049 -0.019129610374 -607.789464384757 -0.000701212708 -607.789536684435 -0.000072299678 -607.789542116085 -0.000005431650 -607.789492348044 0.000049768042 -607.789490280746 0.000002067298 -607.789492736076 -0.000002455330 -607.789492723455 0.000000012621 -607.789492784325 -0.000000060870 -607.789492790235 -0.000000005910 -607.789492791103 -0.000000000867 -607.789492791142 -0.000000000039 -607.789492791143 -0.000000000001 -607.789492791 18 6.056723995084e+02 -2.956273023023e+03 9.721332360771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06601125e+00 -6.99706531e-01 1.31273513e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022412099 -0.007479987 -0.030398796 0.069042293 -0.021911076 0.023320994 -0.006752155 0.041416901 -0.062776242 0.008639380 0.007339076 -0.000946694 -0.017780995 0.006165245 0.002847723 -0.002600504 0.011474654 0.006668083 -0.012093500 -0.001155660 -0.003914045 -0.004932470 0.009885067 0.005896443 -0.009768611 0.001932155 -0.003049254 -0.003471771 -0.010939166 0.012899346 0.001783915 -0.001981552 0.000345691 -0.000959240 -0.015006751 0.005328309 -0.054662797 0.021358568 -0.023134890 0.008587187 -0.034849555 0.052603537 0.005027508 0.001920504 0.002311281 -0.000172697 -0.005008281 -0.004261594 -0.002013240 0.005231725 0.002524645 -0.005932188 0.001353923 -0.001567121 0.008425368 -0.003696380 0.005430659 -0.008438378 -0.003356870 0.004015468 0.002765727 -0.001015590 0.010157988 0.002895068 -0.001676951 -0.004301534 0.069042293 0.018741265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.820915642720 -607.821104439200 -0.000188796480 -607.821104150381 0.000000288819 -607.821104977539 -0.000000827159 -607.821105826366 -0.000000848827 -607.821121996572 -0.000016170206 -607.821122137188 -0.000000140615 -607.821122027591 0.000000109597 -607.821122161765 -0.000000134174 -607.821122172228 -0.000000010463 -607.821122172649 -0.000000000421 -607.821122172665 -0.000000000016 -607.821122172673 -0.000000000008 -607.821122173 13 6.047003840927e+02 -2.938717720556e+03 9.640069621754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V -18.822307 -14.025560 -14.020811 -10.001719 -9.989238 -9.968163 -9.965170 -9.961762 -9.960599 -9.952923 -9.941880 -9.940505 -9.935968 -9.930215 -1.002880 -0.850970 -0.839105 -0.812428 -0.772742 -0.721654 -0.711843 -0.663691 -0.629525 -0.579471 -0.561910 -0.536232 -0.508047 -0.477868 -0.455068 -0.437084 -0.432397 -0.425771 -0.397764 -0.388051 -0.379911 -0.362196 -0.360325 -0.343232 -0.323982 -0.313452 -0.310880 -0.308828 -0.306438 -0.303714 -0.288537 -0.284122 -0.241334 -0.217986 -0.126692 -0.059560 -0.044726 -0.039927 -0.008553 0.006906 0.024583 0.065689 0.073121 0.076324 0.079289 0.091531 0.099652 0.109759 0.122678 0.131570 0.150193 0.157095 0.160338 0.182566 0.192110 0.207356 0.216177 0.222494 0.232225 0.235806 0.247538 0.252612 0.263610 0.271024 0.283395 0.287227 0.301323 0.313925 0.317482 0.321739 0.330448 0.342762 0.355453 0.362570 0.364010 0.374271 0.375892 0.382839 0.392613 0.398208 0.420291 0.424117 0.433748 0.440316 0.451980 0.463938 0.482446 0.494735 0.512656 0.528508 0.553659 0.578823 0.591620 0.596756 0.605827 0.625306 0.637550 0.645902 0.663796 0.688706 0.733522 0.773083 0.786202 0.820361 0.833928 0.850827 0.886784 0.894990 0.916571 0.935829 0.954132 0.992017 1.018532 1.038914 1.049512 1.057167 1.079650 1.106596 1.117125 1.137305 1.161837 1.232258 1.276538 1.301069 1.348095 1.369827 1.442423 1.763773 22.231560 22.440225 22.494800 22.522699 22.545088 22.595012 22.624971 22.638458 22.651211 22.717135 22.746820 31.464441 31.493930 41.534560 29.115734 22.048168 22.047860 15.955518 15.956384 15.958206 15.954289 15.948108 15.947995 15.953950 15.955837 15.954638 15.954199 15.955428 2.545877 2.129013 2.259113 1.569053 1.671702 1.659148 1.699408 1.647317 1.614779 1.429740 1.592283 1.539436 1.433606 1.479985 1.425604 1.227672 1.378818 1.219280 1.364582 1.374115 1.061494 1.134847 1.420618 1.437233 1.695068 1.674503 1.677198 1.702338 1.678200 1.755370 1.281158 1.805747 1.387024 1.672547 1.549782 1.523134 1.873707 1.579069 1.868832 2.003227 1.977006 1.665790 1.493905 1.294628 1.564081 1.599498 1.660222 1.244825 1.180709 1.370841 1.449774 1.299019 1.956706 1.676998 1.440216 1.239170 1.289139 1.469806 1.460476 1.335133 1.418284 1.284506 1.389553 1.569821 1.868967 1.363767 1.402319 1.658260 1.657392 1.695232 1.428190 1.692906 1.900419 1.869683 1.686013 1.500172 1.726780 1.630527 2.014109 2.135300 1.485917 1.630364 1.757582 1.889630 1.915056 1.584330 1.648859 1.788648 1.814141 2.579872 1.970602 2.644338 2.367536 1.872743 2.180572 1.968974 2.101212 2.166364 2.422467 2.193037 2.166589 2.324160 3.130761 3.283274 3.740903 3.193449 3.093646 2.958613 2.980539 3.127266 3.045703 3.029498 3.001351 2.811808 2.776088 2.843929 3.037433 3.005445 2.816760 2.921497 2.738054 2.772595 2.983226 3.481405 3.201603 3.796835 2.904146 5.415709 57.415281 57.409586 57.390637 57.411376 57.404162 57.402274 57.407337 57.399359 57.393980 57.392887 57.380181 80.061051 80.058707 105.842304 6.047003840927D+02 PT2948.600S 2017-04-22T15:02:58.000+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 O N N C C C C C C C C C C C H H H H H H H H -0.268423 0.036171 0.036570 0.216759 0.204855 -0.355733 -0.350835 -0.235396 -0.204895 -0.358721 0.359360 -0.526447 -0.258313 -0.243870 0.253567 0.258990 0.241729 0.240181 0.275499 0.222827 0.209852 0.246273 0.00000 -9.96816 -9.96517 -9.96176 -9.96060 -9.95292 -9.94188 -9.94051 -9.93597 -9.93022 -1.00288 -0.85097 -0.83910 -0.81243 -0.77274 -0.72165 -0.71184 -0.66369 -0.62952 -0.57947 -0.56191 -0.53623 -0.50805 -0.47787 -0.45507 -0.43708 -0.43240 -0.42577 -0.39776 -0.38805 -0.37991 -0.36220 -0.36033 -0.34323 -0.32398 -0.31345 -0.31088 -0.30883 -0.30644 -0.30371 -0.28854 -0.28412 -0.24133 -0.21799 -0.12669 -0.05956 -0.04473 -0.03993 -0.00855 0.00691 0.02458 0.06569 0.07312 0.07632 0.07929 0.09153 0.09965 0.10976 0.12268 0.13157 0.15019 0.15709 0.16034 0.18257 0.19211 0.20736 0.21618 0.22249 0.23222 0.23581 0.24754 0.25261 0.26361 0.27102 0.28339 0.28723 0.30132 0.31392 0.31748 0.32174 0.33045 0.34276 0.35545 0.36257 0.36401 0.37427 0.37589 0.38284 0.39261 0.39821 0.42029 0.42412 0.43375 0.44032 0.45198 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85937 0.94308 0.90364 1.19112 1.04558 1.20203 0.39025 0.22163 0.38331 1.16047 0.82960 0.95704 0.76093 1.02017 0.83354 0.84128 0.15912 0.21966 0.21550 1.16043 0.82962 0.95149 0.77289 0.82680 0.90724 0.97162 0.22025 0.20475 0.18872 1.17430 0.81392 0.75195 0.42360 0.89756 0.88610 0.84062 -0.12480 -0.12112 0.11458 1.17446 0.81380 0.77599 0.34855 0.91558 0.80423 0.80580 0.00761 -0.01294 0.13900 1.17442 0.81400 0.75702 0.55638 0.93224 0.87581 0.79012 0.09121 0.15329 0.21658 1.17431 0.81411 0.74744 0.53033 0.89851 0.90713 0.83541 0.05237 0.14606 0.24158 1.17437 0.81417 0.75070 0.54042 0.91519 0.89187 0.81355 0.02638 0.13881 0.19777 1.17445 0.81409 0.75894 0.54519 0.94712 0.86566 0.77800 0.13630 0.03303 0.16289 1.17445 0.81381 0.75969 0.60644 0.91698 0.82730 0.83215 -0.00286 0.19433 0.17769 1.17423 0.81415 0.74596 0.39222 0.88812 0.88180 0.87405 -0.10696 0.06051 0.01753 1.17435 0.81430 0.74986 0.69570 0.94451 0.80973 0.87975 0.20043 0.12404 0.14193 1.17459 0.81365 0.78313 0.35711 0.92436 0.79975 0.80344 0.15092 0.22395 0.22625 1.17460 0.81357 0.78576 0.33055 0.78157 0.84981 0.88569 0.23210 0.17471 0.15189 0.51478 0.24750 0.51390 0.23682 0.51453 0.24532 0.51462 0.24905 0.51242 0.24935 0.51068 0.26041 0.51126 0.26115 0.50905 0.21612 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 O N N C C C C C C C C C C C H H H H H H H H -0.272312 0.002679 -0.033818 0.343273 0.227904 -0.361067 -0.347238 -0.263219 -0.215672 -0.299974 0.258398 -0.534605 -0.257151 -0.180251 0.237715 0.249279 0.240154 0.236328 0.238235 0.228911 0.227598 0.274833 0.00000 -3.12760750e+00 1.27294274e-01 3.82706895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9496 0.3235 0.9727 8.0154 -94.0261 -73.3490 -84.4213 3.7555 0.9403 3.4711 -10.0940 10.5832 -0.4892 3.7555 0.9403 3.4711 -165.8247 39.8723 -34.6049 -27.5463 7.8035 -31.9303 -17.1967 28.6837 -6.4174 -25.0179 -3085.7002 -813.9682 -572.5628 -31.2800 -82.2343 90.4109 -221.1588 89.4042 -269.0124 -588.1307 -602.2829 -228.5696 -95.8744 32.3014 38.4213 0 -607.8211222 3.843E-9 2.532E-5 -7.5046338,7.8683173,-0.3636836,2.7920937,0.6990614,2.5806592 C01 [X(C11H8N2O1)] -3.1276075 0.1272943 0.3827069 @ 0.000036127 -0.000082894 -0.000034212 -0.000031269 -0.000005014 0.000012652 -0.000016501 0.000003065 0.000023457 -0.000039554 -0.000051476 -0.000021089 -0.000004686 0.000101349 0.000059904 -0.000006985 0.000025733 0.000012250 -0.000042693 0.000002854 -0.000011713 0.000021446 0.000011244 -0.000005845 0.000000395 -0.000033852 -0.000013187 0.000015320 0.000033827 0.000024068 0.000018249 -0.000017240 -0.000001967 0.000014570 0.000044553 -0.000002354 0.000017329 0.000018140 -0.000019631 0.000016033 -0.000009279 -0.000021168 -0.000001762 -0.000003068 -0.000002425 0.000011629 -0.000002720 -0.000007113 -0.000004617 -0.000002374 0.000003472 0.000002413 0.000008085 -0.000003429 -0.000002507 -0.000006762 0.000001051 0.000009666 -0.000016749 0.000004231 -0.000006448 -0.000006619 0.000005527 -0.000006156 -0.000010801 -0.000002481 176.13049999999993 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000017813 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-764.inp" -scrdir="/scratch/" chk=000017813-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000040 0.087558 0.021686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.1892511012 156 368 156 48 48 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 22 22 22 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 0 176.13049999999993 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570653 0.000000 2.977351 4.337787 0.000000 2.382423 4.963184 4.265485 0.000000 1.381763 5.876220 4.023479 1.437553 0.000000 3.679938 5.799371 5.641282 1.429274 2.449021 0.000000 2.468540 7.255795 5.231843 2.480667 1.415827 2.819955 0.000000 4.215253 7.187576 6.558715 2.479459 2.837026 1.405253 2.454386 0.000000 3.736545 7.816785 6.376455 2.855811 2.447204 2.434244 1.410588 1.415856 0.000000 2.884233 3.508936 3.707665 1.456461 2.577047 2.457512 3.851567 3.770772 4.308677 0.000000 2.998131 2.642808 2.632885 2.624834 3.292287 3.806923 4.688898 5.061112 5.411688 1.391589 0.000000 1.468668 6.798766 3.429757 3.749099 2.469886 4.917465 2.913583 5.161446 4.323400 4.343847 4.303815 0.000000 4.395834 1.196967 3.420778 3.855717 4.698092 4.819872 6.085346 6.175057 6.705318 2.425419 1.445850 5.652788 0.000000 2.608755 3.476758 1.197192 3.316874 3.401099 4.670795 4.747391 5.725534 5.747789 2.555610 1.440010 3.550171 2.412678 0.000000 4.551661 5.522494 6.149661 2.175123 3.440613 1.096673 3.916624 2.168695 3.429194 2.626438 3.981112 5.879000 4.704139 5.079622 0.000000 2.745386 8.026770 5.485618 3.472197 2.182428 3.913370 1.093586 3.441744 2.171610 4.752021 5.410254 2.596564 6.839501 5.218340 5.010031 0.000000 5.308604 7.909805 7.594939 3.467058 3.930872 2.173102 3.445968 1.093872 2.183945 4.630236 5.967902 6.233868 6.973112 6.728655 2.500059 4.344862 0.000000 4.630400 8.911646 7.317059 3.951181 3.436068 3.429045 2.169296 2.181533 1.095412 5.403759 6.495304 4.975191 7.799027 6.765720 4.337100 2.490452 2.518699 0.000000 3.938783 3.317184 4.645910 2.138413 3.476608 2.556129 4.610815 3.958842 4.796142 1.099963 2.082128 5.406408 2.500548 3.457945 2.255538 5.593893 4.620441 5.866705 0.000000 2.130222 7.376320 3.785732 4.070972 2.755174 5.103207 2.874650 5.177469 4.218712 4.804559 4.822951 1.105691 6.210711 4.014912 6.102367 2.394460 6.207478 4.746720 5.872757 0.000000 2.127855 7.504832 4.414589 4.187284 2.847032 5.210146 2.954420 5.277117 4.307332 4.927909 5.047456 1.105893 6.374532 4.454323 6.212000 2.424906 6.304420 4.820904 5.918886 1.816545 0.000000 2.041509 6.601101 2.888633 4.412120 3.318612 5.707450 3.973119 6.116214 5.375499 4.692046 4.320610 1.098863 5.529183 3.302453 6.586019 3.693198 7.203225 6.065118 5.765901 1.802224 1.812397 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:12,8,9,6,7,10,13,14,11,4,5,2,3,1/E:(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1065742 0.4975331 0.3523493 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= 5050 NPrTT= 26424 LenC2= 4694 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.20D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -607.662835162157 -607.704144658093 -0.041309495936 -607.727846396824 -0.023701738731 -607.488994183068 0.238852213756 -607.806311479508 -0.317317296440 -607.820336476351 -0.014024996844 -607.821060884258 -0.000724407906 -607.821107982534 -0.000047098276 -607.821116909777 -0.000008927243 -607.821119159991 -0.000002250214 -607.821108883485 0.000010276506 -607.821108559982 0.000000323502 -607.821109090327 -0.000000530345 -607.821109177428 -0.000000087101 -607.821109259172 -0.000000081744 -607.821109262488 -0.000000003316 -607.821109263098 -0.000000000610 -607.821109263136 -0.000000000038 -607.821109263138 -0.000000000002 -607.821109263 19 6.047004881951e+02 -2.938717993817e+03 9.640071452574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.51D-15 1.45D-09 XBig12= 9.54D+02 2.29D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 2.67D+02 2.71D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 2.53D+00 2.20D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 1.36D-03 3.33D-03. 52 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 3.14D-07 7.49D-05. 11 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 3.85D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 4.16D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.509 6.118 151.538 -2.741 3.202 60.650 521.080 33.422 327.842 -5.781 15.859 95.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.400S 2017-04-22T15:46:48.000+02:00 -18.82230 -14.02556 -14.02081 -10.00171 -9.98924 -9.96816 -9.96517 -9.96176 -9.96060 -9.95292 -9.94188 -9.94050 -9.93597 -9.93021 -1.00288 -0.85097 -0.83910 -0.81243 -0.77274 -0.72165 -0.71184 -0.66369 -0.62952 -0.57947 -0.56191 -0.53623 -0.50805 -0.47787 -0.45507 -0.43708 -0.43239 -0.42577 -0.39776 -0.38805 -0.37991 -0.36219 -0.36032 -0.34323 -0.32398 -0.31345 -0.31088 -0.30883 -0.30644 -0.30371 -0.28854 -0.28412 -0.24133 -0.21798 -0.12669 -0.05956 -0.04473 -0.03992 -0.00855 0.00691 0.02459 0.06569 0.07312 0.07633 0.07929 0.09154 0.09966 0.10976 0.12268 0.13156 0.15020 0.15708 0.16035 0.18257 0.19212 0.20736 0.21617 0.22250 0.23222 0.23581 0.24756 0.25263 0.26364 0.27104 0.28340 0.28722 0.30134 0.31392 0.31747 0.32178 0.33046 0.34277 0.35545 0.36258 0.36401 0.37429 0.37591 0.38284 0.39263 0.39821 0.42028 0.42413 0.43376 0.44030 0.45198 0.46394 0.48246 0.49477 0.51266 0.52851 0.55366 0.57883 0.59162 0.59676 0.60583 0.62531 0.63756 0.64590 0.66380 0.68870 0.73353 0.77306 0.78618 0.82037 0.83392 0.85084 0.88679 0.89499 0.91657 0.93582 0.95415 0.99202 1.01853 1.03892 1.04951 1.05719 1.07965 1.10660 1.11713 1.13729 1.16184 1.23226 1.27653 1.30107 1.34810 1.36982 1.44242 1.76378 22.23156 22.44023 22.49480 22.52270 22.54509 22.59501 22.62497 22.63846 22.65121 22.71713 22.74682 31.46444 31.49394 41.53457 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 O N N C C C C C C C C C C C H H H H H H H H -0.272382 0.002694 -0.033825 0.343330 0.228100 -0.361096 -0.347247 -0.263190 -0.215701 -0.300027 0.258397 -0.534653 -0.257172 -0.180228 0.237712 0.249240 0.240129 0.236330 0.238249 0.228897 0.227580 0.274864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.272382 0.002694 -0.033825 0.343330 0.228100 -0.123383 -0.098007 -0.023062 0.020629 -0.061777 0.258397 0.196688 -0.257172 -0.180228 0.00000 -3.14668004e+00 -2.82622757e-04 -2.06489574e-01 2.32509389e+02 6.11804113e+00 1.51537950e+02 -2.74099533e+00 3.20236102e+00 6.06503516e+01 -10.2464 -6.6511 -3.5109 -0.0007 -0.0003 0.0003 14.1273 68.0441 91.8724 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 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