Gaussian 09 GINC-KIMIK2029 CBGUSER 000033659 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27602.inp" -scrdir="/scratch/" chk=000033659.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 000033659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 6 25 3 4 6 5 7 8 12 13 10 14 15 9 11 16 17 18 19 11 23 20 21 22 24 1.3625 0.9725 1.3949 1.4956 1.3947 1.4935 1.3949 1.5249 1.0939 1.0978 1.5256 1.0937 1.0984 1.3949 1.3949 1.0869 1.0955 1.0947 1.0943 1.3949 1.0867 1.0956 1.0947 1.0942 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 3 3 4 2 2 5 2 2 2 8 8 12 3 3 3 10 10 14 1 1 2 3 3 11 4 4 4 17 17 18 6 6 11 5 5 5 20 20 21 7 7 9 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 25 4 6 6 5 7 7 8 12 13 12 13 13 10 14 15 14 15 15 2 9 9 11 16 16 17 18 19 18 19 19 11 23 23 20 21 22 21 22 22 9 24 24 109.0748 120.2504 120.0003 119.7493 121.0363 120.0023 118.9613 112.2157 112.2358 109.9634 109.7802 108.6826 103.5671 112.2847 112.497 109.1273 110.1132 108.3426 104.0726 120.8332 119.162 120.0047 119.993 120.8465 119.1604 111.0686 110.0848 112.0698 107.84 107.6003 108.0203 119.9949 120.8038 119.2014 111.0322 110.0891 112.0518 107.8662 107.6015 108.0462 120.0048 119.9981 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 7 7 7 2 2 5 5 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 2 2 3 3 16 16 6 6 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 6 6 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 2 9 5 7 5 7 8 12 13 8 12 13 1 9 1 9 10 14 15 10 14 15 11 16 11 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 9 24 9 24 7 24 7 24 -179.9388 -0.0189 -0.0422 179.9712 179.986 -0.0006 -90.0036 34.1826 148.8996 89.9683 -145.8455 -31.1285 179.9312 0.0121 -0.0407 -179.9599 -89.9891 34.8986 149.8716 89.9976 -145.1147 -30.1416 -0.0062 179.8514 -179.9931 -0.1355 -61.0799 179.5515 59.3079 173.3802 54.0115 -66.2321 60.7509 -58.6177 -178.8613 -60.5314 -179.9123 59.8202 173.2793 53.8984 -66.3691 60.0621 -59.3188 -179.5862 -179.9372 0.0658 -0.0167 179.9864 0.0016 179.9725 -179.8584 0.1125 0.0098 -179.9611 -179.9931 0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4321 LenP2D= 15283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.09D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00421 0.00440 0.00876 0.01619 0.01652 0.02058 0.02145 0.02157 0.02157 0.02161 0.02162 0.02173 0.02376 0.04229 0.04325 0.05479 0.05542 0.05555 0.05594 0.05613 0.05665 0.09344 0.09450 0.12805 0.12889 0.15110 0.15943 0.16000 0.16000 0.16000 0.16001 0.16012 0.16039 0.16400 0.16566 0.20720 0.21841 0.22250 0.22623 0.24190 0.24902 0.25339 0.29819 0.29888 0.30526 0.32930 0.33802 0.33926 0.34004 0.34173 0.34241 0.34276 0.34313 0.34323 0.34336 0.34541 0.35114 0.35178 0.35300 0.35632 0.42154 0.43135 0.44250 0.46742 0.47344 0.49003 0.51120 0.53660 RFO step: Lambda=-1.03005748D-07. 1 2 3 0.00150915 0.00000139 0.00000000 0.00000096 0.00000004 0.00000004 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 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 2.67404 1.86901 2.69364 2.87678 2.68764 2.88260 2.68497 2.93560 2.08716 2.08718 2.93528 2.08915 2.09115 2.67004 2.66436 2.07206 2.08600 2.08961 2.08953 2.66714 2.07533 2.08794 2.08957 2.08857 2.07013 1.92492 2.14806 2.05816 2.07633 2.12036 2.09110 2.07120 1.95769 1.92617 1.90396 1.91057 1.89219 1.87090 1.96142 1.93496 1.90390 1.90521 1.89707 1.85805 2.03153 2.11685 2.13481 2.11370 2.07865 2.09083 1.92454 1.93426 1.94126 1.88765 1.88602 1.88844 2.07722 2.10312 2.10284 1.93171 1.93673 1.93959 1.88928 1.87686 1.88760 2.09130 2.10103 2.09083 3.11502 -0.02799 -0.06303 3.11352 3.11726 0.01063 -1.62712 0.50826 2.55942 1.47538 -2.67242 -0.62126 3.12551 -0.01465 0.02098 -3.11917 -1.51245 0.62500 2.66560 1.59456 -2.55117 -0.51056 -0.00082 -3.13954 -3.10843 0.03603 -1.04958 -3.13915 1.04246 3.08938 0.99982 -1.10176 1.05389 -1.03568 -3.13725 -1.03494 -3.13287 1.04926 3.09407 0.99614 -1.10492 1.07412 -1.02381 -3.12486 -3.13165 0.00627 0.00843 -3.13684 -0.00565 -3.14046 3.13306 -0.00176 0.00193 3.13678 -3.13599 -0.00114 -0.00018 0.00002 0.00004 0.00004 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00002 0.00014 0.00000 0.00004 -0.00005 -0.00002 -0.00008 0.00008 0.00011 -0.00007 0.00012 0.00007 0.00011 0.00011 0.00003 0.00006 0.00007 0.00006 -0.00008 0.00007 0.00009 0.00007 0.00004 0.00002 0.00017 0.00006 0.00012 -0.00019 0.00009 -0.00006 -0.00002 0.00023 -0.00001 -0.00007 -0.00003 -0.00005 -0.00008 0.00028 -0.00013 -0.00007 0.00005 -0.00011 -0.00004 0.00001 0.00012 -0.00013 -0.00004 0.00005 -0.00001 0.00010 -0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00011 -0.00005 0.00005 -0.00004 -0.00004 -0.00004 0.00007 -0.00002 -0.00005 -0.00063 -0.00077 0.00017 -0.00005 0.00025 0.00003 -0.00159 -0.00148 -0.00162 -0.00166 -0.00155 -0.00169 -0.00007 0.00007 0.00001 0.00015 0.00062 0.00079 0.00063 0.00084 0.00101 0.00084 -0.00011 -0.00006 -0.00032 -0.00028 -0.00007 -0.00008 -0.00001 -0.00019 -0.00020 -0.00014 -0.00005 -0.00006 0.00001 -0.00047 -0.00046 -0.00041 -0.00053 -0.00052 -0.00047 -0.00045 -0.00044 -0.00039 0.00004 -0.00012 -0.00010 -0.00027 0.00008 0.00020 0.00003 0.00015 0.00003 -0.00009 0.00019 0.00007 -0.00012 0.00001 -0.00003 0.00012 0.00009 0.00010 0.00002 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 -0.00004 0.00003 -0.00004 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00012 0.00002 -0.00008 0.00006 -0.00015 0.00003 0.00011 0.00001 -0.00010 -0.00005 -0.00007 0.00007 0.00015 0.00000 -0.00004 -0.00004 -0.00014 0.00015 0.00009 -0.00006 0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00015 0.00013 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00004 -0.00002 0.00006 -0.00059 -0.00017 0.00023 0.00037 -0.00005 0.00009 -0.00074 -0.00088 -0.00079 -0.00046 -0.00061 -0.00052 0.00033 -0.00010 0.00007 -0.00036 0.00074 0.00052 0.00058 0.00060 0.00038 0.00044 -0.00002 -0.00009 0.00012 0.00005 -0.00017 -0.00019 -0.00018 -0.00001 -0.00002 -0.00001 -0.00019 -0.00020 -0.00019 -0.00026 -0.00027 -0.00031 -0.00010 -0.00011 -0.00015 -0.00022 -0.00023 -0.00026 -0.00042 -0.00024 0.00003 0.00022 -0.00006 -0.00016 0.00002 -0.00009 0.00005 0.00015 -0.00013 -0.00003 -0.00048 0.00002 0.00011 0.00012 0.00013 0.00005 0.00000 -0.00009 0.00003 0.00008 -0.00008 0.00009 0.00003 0.00014 0.00007 0.00002 0.00002 0.00004 0.00005 -0.00011 0.00005 0.00005 0.00004 0.00005 0.00004 0.00029 0.00009 0.00004 -0.00012 -0.00005 -0.00003 0.00009 0.00024 -0.00011 -0.00012 -0.00010 0.00001 0.00007 0.00029 -0.00017 -0.00011 -0.00010 0.00004 0.00005 -0.00005 0.00016 -0.00011 0.00001 0.00001 -0.00002 0.00007 -0.00008 0.00002 0.00002 -0.00001 -0.00002 0.00006 -0.00016 0.00010 0.00010 -0.00006 0.00006 -0.00002 -0.00007 -0.00001 0.00003 -0.00004 0.00001 -0.00123 -0.00094 0.00040 0.00032 0.00021 0.00013 -0.00232 -0.00236 -0.00241 -0.00213 -0.00216 -0.00221 0.00026 -0.00003 0.00008 -0.00022 0.00136 0.00131 0.00120 0.00143 0.00138 0.00128 -0.00012 -0.00015 -0.00020 -0.00023 -0.00024 -0.00027 -0.00019 -0.00020 -0.00022 -0.00015 -0.00024 -0.00026 -0.00019 -0.00073 -0.00073 -0.00072 -0.00063 -0.00063 -0.00062 -0.00067 -0.00066 -0.00065 -0.00038 -0.00036 -0.00007 -0.00005 0.00002 0.00004 0.00005 0.00007 0.00007 0.00006 0.00005 0.00004 2.67356 1.86903 2.69376 2.87689 2.68777 2.88265 2.68497 2.93551 2.08720 2.08726 2.93520 2.08924 2.09118 2.67019 2.66443 2.07207 2.08602 2.08965 2.08958 2.66702 2.07539 2.08798 2.08962 2.08862 2.07016 1.92520 2.14815 2.05820 2.07621 2.12031 2.09107 2.07129 1.95793 1.92607 1.90384 1.91047 1.89220 1.87097 1.96171 1.93478 1.90379 1.90511 1.89711 1.85810 2.03148 2.11701 2.13469 2.11371 2.07867 2.09081 1.92461 1.93418 1.94127 1.88767 1.88601 1.88842 2.07728 2.10296 2.10294 1.93180 1.93667 1.93965 1.88926 1.87679 1.88759 2.09133 2.10099 2.09084 3.11379 -0.02893 -0.06264 3.11384 3.11747 0.01076 -1.62945 0.50590 2.55701 1.47325 -2.67459 -0.62348 3.12577 -0.01468 0.02106 -3.11939 -1.51110 0.62631 2.66681 1.59600 -2.54978 -0.50929 -0.00094 -3.13970 -3.10863 0.03580 -1.04983 -3.13942 1.04227 3.08918 0.99959 -1.10191 1.05365 -1.03594 -3.13744 -1.03567 -3.13360 1.04854 3.09343 0.99551 -1.10554 1.07345 -1.02447 -3.12552 -3.13203 0.00591 0.00836 -3.13689 -0.00563 -3.14043 3.13311 -0.00169 0.00200 3.13684 -3.13594 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000022 0.005240 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403450e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 6 25 3 4 6 5 7 8 12 13 10 14 15 9 11 16 17 18 19 11 23 20 21 22 24 1.415 0.989 1.4254 1.5223 1.4222 1.5254 1.4208 1.5535 1.1045 1.1045 1.5533 1.1055 1.1066 1.4129 1.4099 1.0965 1.1039 1.1058 1.1057 1.4114 1.0982 1.1049 1.1058 1.1052 1.0955 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 2 2 5 2 2 2 8 8 12 3 3 3 10 10 14 1 1 2 3 3 11 4 4 4 17 17 18 6 6 11 5 5 5 20 20 21 7 7 9 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 25 4 6 6 5 7 7 8 12 13 12 13 13 10 14 15 14 15 15 2 9 9 11 16 16 17 18 19 18 19 19 11 23 23 20 21 22 21 22 22 9 24 24 110.2896 123.0749 117.9237 118.9651 121.4878 119.8115 118.6712 112.1672 110.3616 109.0888 109.4675 108.4147 107.1945 112.3813 110.8648 109.0855 109.1602 108.694 106.4582 116.398 121.2866 122.3153 121.1062 119.098 119.7956 110.2679 110.8248 111.2258 108.1542 108.0607 108.1996 119.0158 120.4998 120.484 110.6787 110.9663 111.1306 108.2479 107.5361 108.1513 119.8227 120.3802 119.796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 25 25 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 7 7 7 2 2 5 5 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 2 2 3 3 16 16 6 6 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 6 6 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 2 9 5 7 5 7 8 12 13 8 12 13 1 9 1 9 10 14 15 10 14 15 11 16 11 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 9 24 9 24 7 24 7 178.4776 -1.6039 -3.6116 178.3917 178.606 0.6093 -93.2273 29.121 146.6438 84.5331 -153.1185 -35.5957 179.0783 -0.8392 1.2022 -178.7153 -86.6572 35.8099 152.7279 91.3617 -146.1712 -29.2532 -0.047 -179.8826 -178.1 2.0644 -60.1367 -179.86 59.7286 177.0085 57.2852 -63.1262 60.3835 -59.3399 -179.7512 -59.2978 -179.5 60.1182 177.277 57.0748 -63.3071 61.5425 -58.6598 -179.0416 -179.4306 0.359 0.483 -179.7275 -0.3236 -179.9353 179.5108 -0.1008 0.1105 179.7245 -179.6791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397825 0.000000 3.666280 1.394923 0.000000 2.838090 1.495577 2.506900 0.000000 4.912682 2.514865 1.493490 2.918407 0.000000 1.362461 1.394745 2.415927 2.500437 3.792208 0.000000 4.152146 2.416053 1.394862 3.787909 2.488698 2.789782 0.000000 3.482103 2.507338 3.338428 1.524925 3.543044 3.331418 4.562405 0.000000 2.377827 2.415933 2.789746 3.783625 4.283078 1.394867 2.416106 4.557196 0.000000 5.609808 3.348381 2.507211 3.546100 1.525627 4.569537 3.321230 4.503118 5.062293 0.000000 3.653188 2.789680 2.415929 4.285248 3.774996 2.415945 1.394912 5.062250 1.394899 4.549821 0.000000 3.811512 2.161381 2.698610 1.093901 2.593376 3.359953 4.063474 2.156626 4.529802 2.845745 4.809332 0.000000 2.482631 2.136138 3.356629 1.097816 3.908352 2.637835 4.512900 2.145483 4.007162 4.302942 4.770828 1.721989 0.000000 5.009342 2.718766 2.162603 2.609127 1.093744 4.081341 3.350905 2.853495 4.817633 2.161348 4.527108 2.226301 3.664808 0.000000 5.712413 3.356997 2.124167 3.911320 1.098414 4.503840 2.602080 4.309471 4.748066 2.142142 3.973262 3.654651 4.938856 1.728301 0.000000 5.238831 3.406610 2.163681 4.668500 2.701273 3.876546 1.086850 5.377398 3.395289 3.390438 2.145797 4.781347 5.465866 3.665280 2.407651 0.000000 3.048829 2.786452 3.787498 2.174048 4.305970 3.159248 4.810695 1.095466 4.333261 5.376024 5.035678 3.071507 2.498457 3.743207 4.994295 5.706596 0.000000 4.222653 3.450170 4.275521 2.161082 4.254079 4.271880 5.567974 1.094694 5.565115 5.009231 6.111208 2.455704 2.469574 3.420967 5.048681 6.349493 1.770077 0.000000 4.215771 2.787445 3.173589 2.185604 3.108210 3.774197 4.341520 1.094293 4.798017 4.278958 5.032189 2.562320 3.074511 2.288973 3.657632 4.996585 1.767052 1.771155 0.000000 5.939403 3.786749 2.782278 4.300417 2.174287 4.804254 3.144050 5.370066 5.022631 1.095565 4.316012 3.729300 4.980740 3.074606 2.489266 3.003369 6.145292 5.970409 5.161609 0.000000 6.579399 4.289755 3.449524 4.265826 2.161759 5.578698 4.256468 5.017947 6.110824 1.094700 5.553290 3.424200 5.048313 2.460816 2.469917 4.169347 5.983295 5.369842 4.672096 1.770458 0.000000 5.206437 3.188762 2.791627 3.112284 2.185964 4.358879 3.775010 4.277527 5.045696 1.094241 4.804527 2.284062 3.649473 2.568327 3.072205 4.087204 5.165649 4.661180 4.313640 1.767104 1.771410 0.000000 2.627812 3.406073 3.876395 4.661820 5.369625 2.163133 3.395459 5.368388 1.086725 6.113238 2.146123 5.473737 4.715412 5.887659 5.809616 4.282701 4.981167 6.343942 5.687383 6.018509 7.173789 6.048019 0.000000 4.529010 3.875716 3.400113 5.371283 4.641733 3.400117 2.154087 6.112772 2.154065 5.348191 1.086036 5.875730 5.835563 5.459469 4.664280 2.467489 6.034767 7.173741 6.030563 4.950257 6.315779 5.684971 2.468074 0.000000 0.972528 3.196459 4.331132 3.801367 5.681931 1.915244 4.555283 4.388664 2.378834 6.381124 3.768272 4.762175 3.428786 5.864605 6.409139 5.620296 3.837712 5.136928 5.075385 6.598663 7.389954 6.011217 2.198863 4.467562 0.000000 1.3374068 1.0615398 0.6702529 -9.89330 -9.88650 -9.88336 -9.88053 -9.87689 -9.87084 -0.98812 -0.78399 -0.71780 -0.70375 -0.65411 -0.64627 -0.57856 -0.56429 -0.54392 -0.51220 -0.47403 -0.43878 -0.43516 -0.39736 -0.38155 -0.37618 -0.36845 -0.36573 -0.34504 -0.33737 -0.32681 -0.32367 -0.31237 -0.29954 -0.29086 -0.28126 -0.27598 -0.26956 -0.20777 -0.18754 -0.02388 -0.01156 0.04088 0.09041 0.10115 0.10742 0.11518 0.13410 0.13574 0.13892 0.15236 0.16004 0.16518 0.16666 0.17619 0.18274 0.19390 0.20283 0.20511 0.22034 0.22132 0.22833 0.24615 0.24917 0.26391 0.27908 0.28488 0.29022 0.29867 0.30535 0.31407 0.34462 0.36163 0.36397 0.37084 0.37870 0.38453 0.40705 0.41577 0.42388 0.42763 0.43812 0.44535 0.45597 0.46755 0.48571 0.49378 0.50485 0.52773 0.53188 0.57124 0.59448 0.60941 0.64340 0.66374 0.67830 0.72990 0.74120 0.76508 0.77657 0.80345 0.87797 0.90874 0.93866 0.95725 0.96381 1.00914 1.01886 1.02221 1.05980 1.07906 1.08510 1.10518 1.12032 1.12217 1.14984 1.15696 1.16741 1.21860 1.24311 1.24868 1.28140 1.35553 1.45629 1.47362 1.74344 22.31813 22.56042 22.59560 22.60136 22.61920 22.67390 22.69203 22.70424 22.73655 22.83870 41.53235 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 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 -18.78853 -9.95299 -9.89703 -9.89451 -9.89355 -9.89330 -9.88650 -9.88336 -9.88053 -9.87689 -9.87084 -0.98812 -0.78399 -0.71780 -0.70375 -0.65411 -0.64627 -0.57856 -0.56429 -0.54392 -0.51220 -0.47403 -0.43878 -0.43516 -0.39736 -0.38155 -0.37618 -0.36845 -0.36573 -0.34504 -0.33737 -0.32681 -0.32367 -0.31237 -0.29954 -0.29086 -0.28126 -0.27598 -0.26956 -0.20777 -0.18754 -0.02388 -0.01156 0.04088 0.09041 0.10115 0.10742 0.11518 0.13410 0.13574 0.13892 0.15236 0.16004 0.16518 0.16666 0.17619 0.18274 0.19390 0.20283 0.20511 0.22034 0.22132 0.22833 0.24615 0.24917 0.26391 0.27908 0.28488 0.29022 0.29867 0.30535 0.31407 0.34462 0.36163 0.36397 0.37084 0.37870 0.38453 0.40705 0.41577 0.42388 0.42763 0.43812 0.44535 0.45597 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13222 0.85952 0.94481 0.87957 1.00722 1.18059 1.30191 0.19802 0.40532 0.51062 1.17427 0.81383 0.75046 0.38704 0.90596 0.91763 0.81257 -0.06610 -0.08747 0.20153 1.17435 0.81382 0.75855 0.36775 0.91297 0.92400 0.77264 -0.18185 -0.16823 0.17580 1.17417 0.81418 0.71945 0.68843 0.93842 0.87823 0.89330 0.19222 0.11453 0.14411 1.17419 0.81416 0.72115 0.69030 0.87718 0.94165 0.88861 0.11477 0.22664 0.13418 1.17434 0.81382 0.77394 0.28874 0.90243 0.85746 0.81790 -0.02792 0.02768 0.19261 1.17431 0.81403 0.74850 0.52902 0.92323 0.92571 0.79931 0.15541 0.13411 0.26065 1.17423 0.81432 0.72830 0.66905 0.93158 0.90645 0.88215 0.25041 0.19648 0.14840 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AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411360 0.000000 3.711791 1.425415 0.000000 2.789474 1.522324 2.591855 0.000000 4.986243 2.574892 1.525409 3.054131 0.000000 1.415042 1.422237 2.439938 2.537174 3.857614 0.000000 4.212352 2.462574 1.420826 3.881731 2.534822 2.797934 0.000000 3.355562 2.552501 3.467115 1.553453 3.784660 3.331870 4.681983 0.000000 2.464813 2.483467 2.845880 3.856918 4.370162 1.412927 2.441137 4.592794 0.000000 5.661701 3.394735 2.558113 3.667610 1.553283 4.623977 3.396152 4.736371 5.145203 0.000000 3.740715 2.858021 2.465050 4.378975 3.844319 2.433710 1.409918 5.147417 1.411388 4.630557 0.000000 3.808725 2.169653 2.746744 1.104479 2.660920 3.413947 4.143115 2.185570 4.621186 2.953252 4.906077 0.000000 2.428372 2.153394 3.417889 1.104488 4.015671 2.672500 4.577738 2.171890 4.061000 4.377888 4.837997 1.777921 0.000000 5.061219 2.757395 2.179526 2.718333 1.105531 4.142065 3.394874 3.110282 4.903094 2.182223 4.597486 2.222072 3.763007 0.000000 5.800981 3.428844 2.157613 4.056997 1.106590 4.571694 2.640502 4.576181 4.832428 2.176938 4.034316 3.723931 5.058597 1.771987 0.000000 5.308688 3.450716 2.176297 4.764220 2.713011 3.894397 1.096486 5.512203 3.434075 3.455469 2.174061 4.855136 5.534112 3.681287 2.399436 0.000000 2.862751 2.811986 3.887170 2.195399 4.525728 3.111197 4.886830 1.103864 4.307074 5.572195 5.066562 3.101369 2.513554 3.993415 5.249012 5.802579 0.000000 4.100389 3.510715 4.421896 2.203932 4.517830 4.293471 5.708785 1.105772 5.616551 5.280678 6.214443 2.519301 2.516130 3.698052 5.339596 6.507934 1.789379 0.000000 4.103659 2.824277 3.304786 2.208988 3.376126 3.765472 4.469999 1.105733 4.831455 4.551065 5.119914 2.562712 3.102112 2.582593 3.963036 5.144668 1.788289 1.791406 0.000000 5.959260 3.807020 2.818005 4.394174 2.201260 4.816492 3.207199 5.570671 5.065116 1.104888 4.368788 3.829616 5.013002 3.103971 2.532992 3.083243 6.297051 6.209087 5.414074 0.000000 6.654024 4.361201 3.516831 4.419413 2.205568 5.658111 4.340620 5.312556 6.211563 1.105755 5.644740 3.549294 5.159546 2.515728 2.519065 4.235092 6.248316 5.713825 5.013071 1.791255 0.000000 5.225809 3.204198 2.831454 3.186846 2.207248 4.397550 3.850681 4.443077 5.121948 1.105221 4.887898 2.379911 3.681553 2.557984 3.105133 4.163085 5.292607 4.866684 4.507537 1.782743 1.790432 0.000000 2.717934 3.474342 3.944066 4.722852 5.468349 2.185758 3.440120 5.371975 1.098219 6.205105 2.184202 5.565081 4.755864 5.983112 5.908913 4.346129 4.912931 6.357501 5.692931 6.070455 7.282892 6.130982 0.000000 4.633650 3.953482 3.457082 5.474319 4.713813 3.428538 2.179481 6.203567 2.174543 5.437006 1.095464 5.984840 5.910730 5.535480 4.724516 2.508794 6.067315 7.282022 6.126036 5.016433 6.410796 5.782364 2.512867 0.000000 0.989037 3.249608 4.423968 3.775886 5.798968 1.987751 4.668460 4.271400 2.507600 6.469967 3.908620 4.784646 3.373913 5.956829 6.546850 5.750185 3.645712 5.005387 4.982496 6.656977 7.498927 6.061433 2.334249 4.629525 0.000000 1.2743286 1.0332156 0.6473543 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= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4314 LenP2D= 15174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.77D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.780663241307 -463.867185600520 -0.086522359212 -464.040976990573 -0.173791390053 -464.045476627028 -0.004499636455 -464.053531350951 -0.008054723923 -464.053847916804 -0.000316565854 -464.053855739349 -0.000007822545 -464.053858559679 -0.000002820330 -464.053914833616 -0.000056273937 -464.053914849518 -0.000000015902 -464.053914965241 -0.000000115723 -464.053915011605 -0.000000046364 -464.053915017096 -0.000000005491 -464.053915017151 -0.000000000055 -464.053915017158 -0.000000000007 -464.053915017158 0.000000000000 -464.053915017 16 4.623897497429e+02 -2.309162014587e+03 7.681308894490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47436026e-01 -2.62969681e-01 3.96718574e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005267933 0.034112881 -0.007688430 0.006159690 0.017540391 -0.009158280 0.005099948 -0.003473504 0.007228220 -0.002849403 0.010180858 -0.010228480 0.009447771 -0.002595712 0.008124259 0.005240140 -0.023388253 0.006046261 -0.000328478 -0.012938425 0.002310972 -0.000787023 0.007088406 0.004502181 -0.006404893 -0.011559045 0.001984096 0.006524781 -0.000647774 -0.004215565 -0.003262377 -0.008928619 0.000456937 0.007906217 -0.003423381 0.000094922 -0.006518605 0.002244879 -0.001606726 -0.000455243 0.007956528 -0.000089076 0.001830097 -0.005524393 0.003166549 0.005393916 -0.003298552 0.002003282 -0.005488382 0.000185743 0.001866004 0.002464302 0.007453822 0.000419023 0.004149636 -0.003279642 0.004897264 -0.001081226 -0.005526336 -0.002323318 0.007720200 0.001171477 -0.000859627 -0.002660161 0.004295583 -0.004868545 -0.008845508 -0.000613190 -0.001041123 -0.002946455 -0.005867383 0.000928108 -0.015041011 -0.001166360 -0.001948912 0.034112881 0.007536525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.063911607212 -464.063932883039 -0.000021275827 -464.063932822247 0.000000060792 -464.063932928879 -0.000000106631 -464.063932938425 -0.000000009546 -464.063932939897 -0.000000001472 -464.063932939962 -0.000000000065 -464.063932939965 -0.000000000003 -464.063932940 8 4.615924480271e+02 -2.287541519379e+03 7.578513555059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.787614 -9.958438 -9.906503 -9.903223 -9.901822 -9.901475 -9.894443 -9.891213 -9.887576 -9.882227 -9.874924 -0.963545 -0.773670 -0.710212 -0.696609 -0.649460 -0.641216 -0.573527 -0.558868 -0.537150 -0.509740 -0.465317 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-0.01089 -0.04005 -0.04139 0.01846 -0.02216 -0.01411 -0.04343 -0.05449 -0.02871 -0.00713 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13231 0.85945 0.94689 0.90185 1.00412 1.14808 1.30122 0.21867 0.41287 0.52339 1.17436 0.81387 0.74951 0.43582 0.89076 0.90494 0.79714 -0.07457 -0.09221 0.20535 1.17443 0.81389 0.75540 0.42453 0.89821 0.90737 0.76367 -0.15751 -0.16698 0.18046 1.17424 0.81421 0.71891 0.69919 0.93186 0.85876 0.88822 0.18441 0.10883 0.14487 1.17425 0.81420 0.71968 0.70424 0.86145 0.93398 0.87838 0.11926 0.22654 0.13202 1.17446 0.81385 0.77133 0.35606 0.88334 0.83326 0.80990 -0.01838 0.01133 0.20310 1.17436 0.81407 0.74842 0.54446 0.91558 0.91265 0.79377 0.13978 0.13334 0.26458 1.17427 0.81435 0.72659 0.68377 0.92812 0.89635 0.87114 0.24979 0.19416 0.15405 1.17431 0.81414 0.74286 0.54422 0.92139 0.89718 0.81981 0.17118 0.06895 0.27186 1.17427 0.81436 0.72683 0.68134 0.90471 0.92263 0.86806 0.20289 0.24078 0.14397 1.17441 0.81414 0.75469 0.51845 0.91514 0.92252 0.76817 -0.00317 0.12000 0.23099 0.51676 0.27423 0.51118 0.24955 0.51503 0.26862 0.51468 0.27150 0.51662 0.25128 0.51008 0.24915 0.51178 0.27457 0.51134 0.27712 0.51066 0.26504 0.51153 0.27250 0.51117 0.26830 0.51361 0.27192 0.51636 0.26103 0.48535 0.16129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.448843 0.195023 0.406535 -0.523499 -0.564021 0.161750 -0.441010 -0.692595 -0.425896 -0.679838 -0.215346 0.209004 0.239268 0.216351 0.213820 0.232104 0.240772 0.213648 0.211535 0.224302 0.215972 0.220529 0.214473 0.222608 0.353352 0.00000 -2.59129849e-01 -2.67365194e-01 -9.49406353e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6586 -0.6796 -0.0241 0.9467 -55.0595 -66.0886 -70.6867 1.5173 1.7742 -0.9661 8.8854 -2.1437 -6.7417 1.5173 1.7742 -0.9661 -61.9883 -23.0484 -3.3304 -3.7664 -6.0961 -5.7773 -4.9490 -0.3076 3.6209 -1.1336 -1061.6345 -1016.9490 -243.6017 -3.2927 51.7949 29.3657 -26.6898 21.4665 -9.7060 -379.0084 -252.7803 -225.0815 -8.5550 2.7260 -1.3117 0 -464.0639329 8.638E-9 4.468E-5 6.6060874,-1.5937757,-5.0123117,1.1281115,1.3191059,-0.7182517 C01 [X(C10H14O1)] -0.2591298 -0.2673652 -0.0094941 @ 0.000137077 -0.000137398 0.000054333 0.000036820 0.000008088 -0.000027437 0.000000960 -0.000050373 0.000027135 -0.000004685 0.000072336 0.000014100 0.000042212 -0.000013079 -0.000022729 -0.000185863 0.000175400 -0.000031191 0.000010207 0.000010596 0.000001406 -0.000000317 -0.000004153 -0.000038683 0.000047484 -0.000113775 0.000032832 -0.000002563 0.000005057 0.000026094 -0.000038709 0.000050587 -0.000009558 0.000023016 -0.000017282 0.000009005 -0.000022869 -0.000012663 -0.000006692 -0.000004373 0.000026704 -0.000008327 -0.000010050 -0.000015498 -0.000004011 0.000008930 -0.000003090 0.000003999 -0.000006216 0.000001041 0.000004912 0.000011947 0.000009729 -0.000013193 0.000010668 -0.000004502 0.000012605 -0.000002624 -0.000014260 -0.000014455 0.000008873 0.000003850 -0.000001520 -0.000016573 0.000005500 -0.000019335 -0.000019465 0.000022263 0.000005806 -0.000001542 -0.000010884 0.000011580 -0.000022345 0.000005804 -0.000006677 136.1064 AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000033659 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29992.inp" -scrdir="/scratch/" chk=000033659-Freq.chk nprocshared=4 mem=3GB #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 000033659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000056 0.030475 0.008147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.461782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.0337709555 138 320 138 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411360 0.000000 3.711791 1.425415 0.000000 2.789475 1.522325 2.591855 0.000000 4.986243 2.574892 1.525409 3.054131 0.000000 1.415041 1.422238 2.439938 2.537175 3.857614 0.000000 4.212352 2.462573 1.420826 3.881731 2.534822 2.797935 0.000000 3.355562 2.552501 3.467115 1.553452 3.784660 3.331870 4.681983 0.000000 2.464813 2.483467 2.845880 3.856919 4.370162 1.412927 2.441138 4.592794 0.000000 5.661701 3.394735 2.558113 3.667610 1.553283 4.623977 3.396151 4.736371 5.145203 0.000000 3.740715 2.858021 2.465051 4.378976 3.844320 2.433711 1.409919 5.147418 1.411389 4.630557 0.000000 3.808725 2.169654 2.746744 1.104479 2.660921 3.413947 4.143115 2.185569 4.621186 2.953253 4.906077 0.000000 2.428372 2.153394 3.417889 1.104487 4.015670 2.672499 4.577738 2.171890 4.060999 4.377888 4.837997 1.777920 0.000000 5.061219 2.757394 2.179526 2.718333 1.105531 4.142065 3.394874 3.110282 4.903094 2.182223 4.597487 2.222072 3.763007 0.000000 5.800981 3.428844 2.157613 4.056997 1.106590 4.571694 2.640501 4.576182 4.832428 2.176938 4.034316 3.723931 5.058597 1.771988 0.000000 5.308688 3.450715 2.176298 4.764220 2.713010 3.894397 1.096485 5.512202 3.434076 3.455468 2.174062 4.855137 5.534111 3.681286 2.399435 0.000000 2.862752 2.811986 3.887169 2.195399 4.525728 3.111196 4.886829 1.103864 4.307074 5.572195 5.066562 3.101369 2.513554 3.993415 5.249012 5.802578 0.000000 4.100389 3.510715 4.421895 2.203932 4.517830 4.293470 5.708784 1.105771 5.616551 5.280678 6.214443 2.519301 2.516130 3.698052 5.339596 6.507933 1.789379 0.000000 4.103659 2.824277 3.304786 2.208988 3.376126 3.765472 4.469999 1.105733 4.831455 4.551065 5.119914 2.562712 3.102112 2.582593 3.963036 5.144668 1.788289 1.791405 0.000000 5.959261 3.807020 2.818005 4.394175 2.201259 4.816492 3.207199 5.570671 5.065117 1.104888 4.368788 3.829617 5.013002 3.103970 2.532992 3.083242 6.297051 6.209086 5.414074 0.000000 6.654024 4.361201 3.516831 4.419413 2.205567 5.658111 4.340619 5.312556 6.211563 1.105755 5.644740 3.549294 5.159546 2.515728 2.519065 4.235090 6.248315 5.713824 5.013071 1.791254 0.000000 5.225809 3.204198 2.831453 3.186846 2.207247 4.397550 3.850680 4.443076 5.121948 1.105222 4.887898 2.379911 3.681552 2.557983 3.105133 4.163085 5.292606 4.866684 4.507537 1.782743 1.790432 0.000000 2.717933 3.474341 3.944066 4.722852 5.468349 2.185757 3.440121 5.371975 1.098219 6.205104 2.184202 5.565080 4.755863 5.983112 5.908913 4.346130 4.912931 6.357500 5.692931 6.070455 7.282892 6.130982 0.000000 4.633649 3.953481 3.457083 5.474319 4.713813 3.428538 2.179482 6.203567 2.174543 5.437006 1.095463 5.984840 5.910730 5.535480 4.724517 2.508795 6.067315 7.282022 6.126036 5.016433 6.410796 5.782364 2.512867 0.000000 0.989036 3.249608 4.423968 3.775886 5.798968 1.987751 4.668460 4.271400 2.507599 6.469967 3.908620 4.784646 3.373913 5.956828 6.546850 5.750185 3.645711 5.005387 4.982496 6.656977 7.498927 6.061432 2.334249 4.629525 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:10,8,5,4,11,7,9,3,2,6,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25OC3C3CCC3C3CC3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s3;s4;s6;s5;s7s9;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2743286 1.0332155 0.6473542 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= 4465 NPrTT= 22428 LenC2= 4314 LenP2D= 15174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.77D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.812850154243 -463.890267837410 -0.077417683167 -464.051875120107 -0.161607282697 -464.056668967712 -0.004793847604 -464.063504050096 -0.006835082384 -464.063965948665 -0.000461898569 -464.063979165483 -0.000013216819 -464.063982160837 -0.000002995354 -464.063937147805 0.000045013032 -464.063937254624 -0.000000106819 -464.063937286221 -0.000000031597 -464.063937325570 -0.000000039349 -464.063937329790 -0.000000004219 -464.063937329914 -0.000000000124 -464.063937329935 -0.000000000021 -464.063937329935 -0.000000000001 -464.063937330 16 4.615924881249e+02 -2.287541608159e+03 7.578514117491e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.19D+02 7.92D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 4.88D+01 1.37D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.49D-01 4.32D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 3.16D-05 5.56D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.32D-09 5.89D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.20D-13 4.34D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.67D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.031 -2.523 126.266 6.466 6.415 70.691 237.004 1.587 231.561 24.566 23.373 112.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.300S Tue May 2 14:29:12 2017 -18.78761 -9.95844 -9.90650 -9.90322 -9.90182 -9.90147 -9.89445 -9.89121 -9.88757 -9.88223 -9.87492 -0.96354 -0.77367 -0.71021 -0.69661 -0.64946 -0.64122 -0.57353 -0.55887 -0.53715 -0.50974 -0.46532 -0.43185 -0.42890 -0.39198 -0.37695 -0.37420 -0.36628 -0.35905 -0.33979 -0.33544 -0.32384 -0.31778 -0.31040 -0.29931 -0.29329 -0.28074 -0.27511 -0.27216 -0.20765 -0.18856 -0.03004 -0.01882 0.03506 0.08597 0.09548 0.09947 0.10600 0.13212 0.13296 0.13646 0.14907 0.15402 0.16115 0.16469 0.17142 0.17887 0.18527 0.19052 0.19390 0.21020 0.21292 0.22015 0.23910 0.24531 0.26244 0.26734 0.27892 0.28609 0.29404 0.29878 0.31204 0.34071 0.34763 0.35092 0.36269 0.36952 0.37571 0.39286 0.39607 0.41363 0.41771 0.42748 0.43148 0.44341 0.45217 0.48112 0.48561 0.48990 0.51590 0.52066 0.56114 0.58471 0.59107 0.63036 0.64090 0.66502 0.71830 0.72847 0.75755 0.76635 0.79139 0.86750 0.89992 0.93322 0.94192 0.95542 1.00259 1.01055 1.02298 1.05769 1.07468 1.08363 1.09945 1.11243 1.12676 1.13959 1.15308 1.15654 1.20254 1.21285 1.23345 1.26641 1.33987 1.44513 1.45626 1.73212 22.31236 22.55399 22.58563 22.59864 22.60879 22.66156 22.67405 22.68002 22.71789 22.80633 41.52709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.448849 0.194998 0.406428 -0.523423 -0.564011 0.161695 -0.440873 -0.692599 -0.425912 -0.679836 -0.215334 0.208994 0.239233 0.216363 0.213837 0.232098 0.240763 0.213635 0.211526 0.224324 0.215980 0.220530 0.214470 0.222609 0.353353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.095496 0.194998 0.406428 -0.075196 -0.133811 0.161695 -0.208775 -0.026675 -0.211443 -0.019002 0.007275 0.00000 2.02015047e-01 -3.12743432e-01 1.09498834e-02 1.31030670e+02 -2.52278012e+00 1.26266335e+02 6.46554531e+00 6.41467584e+00 7.06914717e+01 -9.3695 -6.5280 -0.0003 0.0005 0.0007 7.9018 71.4335 80.2588 95.4687 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 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