Gaussian 09 GINC-KIMIK2034 CBGUSER 000141810 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,3,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3/rA:25CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s4;s5;s6;s7s10;s8;s9s12;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13320.inp" -scrdir="/scratch/" chk=000141810.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 000141810 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 3 4 6 14 3 5 7 15 16 17 5 8 9 10 18 11 19 12 20 13 21 11 22 23 13 24 25 1.5427 1.5073 1.5056 1.0953 1.5428 1.5072 1.5055 1.0954 1.0965 1.1005 1.4058 1.3841 1.3842 1.3438 1.089 1.3438 1.0889 1.3966 1.0844 1.3966 1.0843 1.4496 1.0891 1.0891 1.4053 1.0867 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 16 1 1 5 2 2 4 1 1 10 2 2 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 13 13 13 4 6 14 6 14 14 5 7 15 7 15 15 2 16 17 16 17 17 5 8 8 4 9 9 10 18 18 11 19 19 12 20 20 13 21 21 11 22 22 10 23 23 13 24 24 12 25 25 99.6509 112.7939 109.6281 112.1864 111.7332 110.4416 99.6474 112.7922 109.6216 112.1855 111.7414 110.4454 105.002 113.4578 109.0881 113.4508 109.0789 106.684 110.222 128.6532 121.1022 110.2272 128.6534 121.0967 127.6946 115.1716 117.1261 127.697 115.1663 117.1288 118.0935 121.2822 120.6242 118.0979 121.2835 120.6185 128.9559 117.1785 113.8207 128.9614 117.1732 113.8205 120.8045 119.6919 119.503 120.8027 119.6941 119.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 6 6 6 14 14 14 3 3 6 6 14 14 3 3 4 4 14 14 5 5 5 7 7 7 15 15 15 3 3 7 7 15 15 3 3 5 5 15 15 1 1 8 8 1 1 5 5 2 2 4 4 1 1 18 18 2 2 19 19 4 4 20 20 5 5 21 21 6 6 22 22 8 8 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 2 16 17 2 16 17 2 16 17 5 8 5 8 5 8 10 18 10 18 10 18 1 16 17 1 16 17 1 16 17 4 9 4 9 4 9 11 19 11 19 11 19 2 9 2 9 12 20 12 20 13 21 13 21 11 22 11 22 10 23 10 23 13 24 13 24 12 25 12 25 7 23 7 23 9 25 9 25 37.096 161.5269 -79.7009 -82.0444 42.3865 161.1587 154.4457 -81.1235 37.6487 -23.0349 158.7048 96.5526 -81.7078 -138.7944 42.9453 35.458 -143.492 -76.1198 104.9302 158.5161 -20.4339 -37.0971 -161.5324 79.7061 82.0396 -42.3957 -161.1573 -154.4517 81.113 -37.6486 23.0357 -158.7048 -96.5474 81.7122 138.789 -42.9514 -35.4483 143.4949 76.1236 -104.9332 -158.4994 20.4439 -0.0024 -178.4151 178.411 -0.0018 178.4959 -1.392 0.4025 -179.4854 -178.4875 1.3892 -0.3948 179.4819 3.5302 -179.078 -177.5375 -0.1457 -3.5361 179.0723 177.5386 0.147 -0.4057 179.8723 179.483 -0.2389 0.3891 -179.8773 -179.4884 0.2452 0.003 177.4664 -177.4607 0.0027 0.0107 -179.7234 179.7332 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 5253 NPrTT= 26874 LenC2= 5080 LenP2D= 18260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.87D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01110 0.01364 0.01385 0.01401 0.01598 0.01632 0.02030 0.02063 0.02075 0.02097 0.02099 0.02216 0.02220 0.02222 0.02410 0.03616 0.04409 0.04589 0.04852 0.05420 0.05603 0.05937 0.06880 0.07912 0.08366 0.08833 0.13682 0.15987 0.15988 0.15997 0.15999 0.15999 0.16000 0.16017 0.16170 0.20122 0.20800 0.21999 0.22000 0.22920 0.24568 0.24663 0.26161 0.29444 0.30227 0.30757 0.31744 0.33708 0.34131 0.34202 0.34299 0.34906 0.34920 0.34930 0.34964 0.35186 0.35211 0.35468 0.35509 0.36411 0.39193 0.42794 0.43890 0.46090 0.47485 0.49391 0.54379 0.54583 RFO step: Lambda=-3.31973936D-07. 1 2 0.00102168 0.00000053 0.00000033 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.94716 2.90003 2.88503 2.08831 2.94717 2.90003 2.88503 2.08831 2.08368 2.08972 2.69113 2.66185 2.66185 2.59333 2.07752 2.59333 2.07752 2.67758 2.07165 2.67758 2.07165 2.78012 2.07791 2.07791 2.67617 2.07128 2.07128 1.77309 1.97171 1.94841 1.91426 1.95407 1.90046 1.77309 1.97170 1.94840 1.91427 1.95408 1.90046 1.82272 1.96807 1.90114 1.96806 1.90113 1.90019 1.91686 2.26286 2.10301 1.91686 2.26286 2.10301 2.20754 2.02548 2.04992 2.20754 2.02548 2.04992 2.07730 2.10798 2.09787 2.07731 2.10798 2.09787 2.25754 2.03033 1.99468 2.25754 2.03033 1.99468 2.10280 2.09161 2.08876 2.10280 2.09161 2.08876 0.59215 2.73486 -1.43686 -1.45699 0.68573 2.79720 2.67736 -1.46311 0.64836 -0.37203 2.80226 1.71826 -1.39063 -2.45322 0.72107 0.64932 -2.51660 -1.31489 1.80236 2.82453 -0.34140 -0.59215 -2.73487 1.43686 1.45699 -0.68573 -2.79719 -2.67736 1.46310 -0.64836 0.37203 -2.80227 -1.71826 1.39063 2.45322 -0.72108 -0.64933 2.51660 1.31489 -1.80237 -2.82453 0.34141 0.00000 -3.11237 3.11237 0.00000 3.11873 -0.03137 0.01284 -3.13726 -3.11872 0.03137 -0.01284 3.13726 0.03677 3.13726 -3.08019 0.02030 -0.03676 -3.13726 3.08019 -0.02031 -0.01284 3.12183 3.13721 -0.01131 0.01283 -3.12183 -3.13722 0.01131 0.00000 3.10118 -3.10118 0.00000 0.00001 3.13468 -3.13467 0.00000 -0.00005 -0.00005 0.00006 -0.00003 -0.00005 -0.00005 0.00006 -0.00003 -0.00001 -0.00001 0.00010 0.00003 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00007 -0.00002 -0.00002 0.00007 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00006 0.00007 0.00001 0.00003 0.00004 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00006 -0.00007 -0.00001 -0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00006 -0.00002 -0.00006 -0.00001 0.00006 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00011 0.00002 0.00007 -0.00019 0.00001 -0.00002 0.00011 0.00002 0.00007 -0.00019 0.00001 -0.00002 -0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00009 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00018 -0.00031 -0.00021 -0.00003 -0.00016 -0.00006 -0.00007 -0.00020 -0.00011 0.00010 0.00015 0.00009 0.00015 -0.00005 0.00001 0.00003 0.00004 0.00000 0.00001 0.00012 0.00013 0.00018 0.00031 0.00021 0.00003 0.00016 0.00006 0.00007 0.00020 0.00011 -0.00010 -0.00015 -0.00009 -0.00015 0.00005 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 -0.00012 -0.00013 0.00000 0.00005 -0.00005 0.00000 -0.00008 -0.00006 -0.00002 0.00000 0.00008 0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00012 0.00024 -0.00008 -0.00024 -0.00012 0.00024 -0.00008 -0.00003 -0.00002 0.00037 0.00007 0.00007 0.00006 -0.00007 0.00006 -0.00007 -0.00001 -0.00006 -0.00001 -0.00006 -0.00023 -0.00004 -0.00003 0.00015 -0.00004 -0.00004 -0.00035 0.00039 0.00006 -0.00063 0.00047 0.00004 -0.00035 0.00040 0.00007 -0.00064 0.00047 0.00004 0.00055 0.00027 0.00000 0.00028 0.00000 -0.00104 0.00006 -0.00005 -0.00003 0.00006 -0.00005 -0.00002 0.00007 -0.00034 0.00026 0.00007 -0.00034 0.00026 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00021 0.00014 0.00005 -0.00021 0.00014 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00013 0.00099 -0.00016 0.00090 0.00176 0.00062 0.00050 0.00136 0.00022 0.00005 0.00075 0.00004 0.00073 -0.00003 0.00066 -0.00042 -0.00061 0.00018 -0.00001 -0.00003 -0.00022 -0.00013 -0.00098 0.00015 -0.00090 -0.00176 -0.00062 -0.00050 -0.00136 -0.00022 -0.00006 -0.00075 -0.00005 -0.00073 0.00003 -0.00066 0.00042 0.00061 -0.00017 0.00001 0.00003 0.00021 0.00000 0.00062 -0.00062 0.00000 -0.00077 -0.00107 -0.00002 -0.00032 0.00076 0.00107 0.00001 0.00032 0.00003 -0.00071 0.00023 -0.00051 -0.00004 0.00071 -0.00023 0.00051 0.00002 0.00012 0.00032 0.00041 -0.00001 -0.00012 -0.00031 -0.00042 0.00000 -0.00074 0.00074 0.00000 -0.00001 0.00010 -0.00011 0.00000 -0.00029 -0.00012 0.00030 -0.00010 -0.00030 -0.00012 0.00030 -0.00010 -0.00004 -0.00007 0.00035 0.00007 0.00007 0.00006 -0.00008 0.00006 -0.00008 -0.00003 -0.00007 -0.00003 -0.00007 -0.00031 -0.00004 -0.00004 0.00013 -0.00005 -0.00005 -0.00024 0.00041 0.00013 -0.00082 0.00048 0.00003 -0.00024 0.00041 0.00013 -0.00082 0.00048 0.00003 0.00051 0.00021 0.00003 0.00022 0.00004 -0.00095 0.00004 -0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00003 -0.00029 0.00026 0.00003 -0.00029 0.00026 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00023 0.00014 0.00007 -0.00023 0.00014 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00005 0.00068 -0.00037 0.00087 0.00160 0.00056 0.00043 0.00116 0.00011 0.00015 0.00090 0.00013 0.00088 -0.00008 0.00067 -0.00039 -0.00057 0.00018 0.00000 0.00009 -0.00009 0.00005 -0.00067 0.00036 -0.00087 -0.00160 -0.00056 -0.00043 -0.00115 -0.00012 -0.00016 -0.00090 -0.00014 -0.00088 0.00008 -0.00066 0.00039 0.00057 -0.00018 0.00000 -0.00010 0.00008 0.00000 0.00067 -0.00067 0.00000 -0.00086 -0.00113 -0.00004 -0.00031 0.00085 0.00113 0.00004 0.00032 0.00002 -0.00072 0.00022 -0.00052 -0.00003 0.00072 -0.00022 0.00052 0.00005 0.00014 0.00032 0.00041 -0.00003 -0.00013 -0.00031 -0.00041 0.00000 -0.00074 0.00074 0.00000 -0.00001 0.00009 -0.00010 0.00000 2.94686 2.89991 2.88533 2.08821 2.94687 2.89990 2.88533 2.08821 2.08364 2.08965 2.69149 2.66191 2.66192 2.59339 2.07744 2.59339 2.07744 2.67754 2.07158 2.67754 2.07158 2.77981 2.07787 2.07787 2.67630 2.07123 2.07123 1.77285 1.97212 1.94854 1.91344 1.95455 1.90049 1.77285 1.97211 1.94854 1.91344 1.95455 1.90049 1.82324 1.96828 1.90117 1.96828 1.90117 1.89924 1.91690 2.26284 2.10298 1.91690 2.26284 2.10298 2.20757 2.02519 2.05017 2.20757 2.02519 2.05017 2.07730 2.10801 2.09784 2.07730 2.10801 2.09784 2.25761 2.03010 1.99482 2.25761 2.03010 1.99482 2.10283 2.09159 2.08875 2.10283 2.09159 2.08875 0.59210 2.73554 -1.43722 -1.45611 0.68733 2.79775 2.67779 -1.46195 0.64848 -0.37188 2.80316 1.71839 -1.38975 -2.45330 0.72174 0.64894 -2.51717 -1.31471 1.80236 2.82462 -0.34149 -0.59210 -2.73554 1.43722 1.45612 -0.68733 -2.79775 -2.67779 1.46195 -0.64848 0.37188 -2.80317 -1.71840 1.38975 2.45330 -0.72174 -0.64894 2.51717 1.31471 -1.80236 -2.82462 0.34149 0.00000 -3.11170 3.11171 0.00000 3.11787 -0.03250 0.01280 -3.13758 -3.11788 0.03250 -0.01280 3.13758 0.03679 3.13654 -3.07997 0.01978 -0.03679 -3.13654 3.07997 -0.01978 -0.01280 3.12196 3.13753 -0.01090 0.01280 -3.12196 -3.13752 0.01090 0.00000 3.10044 -3.10044 0.00000 0.00000 3.13477 -3.13477 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000027 0.004615 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.053912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 3 4 6 14 3 5 7 15 16 17 5 8 9 10 18 11 19 12 20 13 21 11 22 23 13 24 25 1.5596 1.5346 1.5267 1.1051 1.5596 1.5346 1.5267 1.1051 1.1026 1.1058 1.4241 1.4086 1.4086 1.3723 1.0994 1.3723 1.0994 1.4169 1.0963 1.4169 1.0963 1.4712 1.0996 1.0996 1.4162 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 16 1 1 5 2 2 4 1 1 10 2 2 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 13 13 13 4 6 14 6 14 14 5 7 15 7 15 15 2 16 17 16 17 17 5 8 8 4 9 9 10 18 18 11 19 19 12 20 20 13 21 21 11 22 22 10 23 23 13 24 24 12 25 25 101.5907 112.9704 111.6357 109.6791 111.96 108.8886 101.5906 112.9703 111.6353 109.6794 111.9603 108.8886 104.4343 112.762 108.9271 112.7615 108.9268 108.8728 109.8281 129.6523 120.4939 109.8282 129.6524 120.4936 126.483 116.0515 117.4517 126.483 116.0516 117.4516 119.0208 120.7784 120.1991 119.0209 120.7783 120.199 129.3474 116.3292 114.2866 129.3473 116.3293 114.2866 120.4813 119.8405 119.677 120.4813 119.8405 119.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 4 6 6 6 14 14 14 3 3 6 6 14 14 3 3 4 4 14 14 5 5 5 7 7 7 15 15 15 3 3 7 7 15 15 3 3 5 5 15 15 1 1 8 8 1 1 5 5 2 2 4 4 1 1 18 18 2 2 19 19 4 4 20 20 5 5 21 21 6 6 22 22 8 8 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 2 16 17 2 16 17 2 16 17 5 8 5 8 5 8 10 18 10 18 10 18 1 16 17 1 16 17 1 16 17 4 9 4 9 4 9 11 19 11 19 11 19 2 9 2 9 12 20 12 20 13 21 13 21 11 22 11 22 10 23 10 23 13 24 13 24 12 25 12 25 7 23 7 23 9 25 9 33.9274 156.696 -82.3257 -83.4792 39.2893 160.2676 153.4015 -83.8299 37.1484 -21.3157 160.5578 98.4492 -79.6772 -140.5593 41.3143 37.2036 -144.1908 -75.3378 103.2679 161.8337 -19.5607 -33.9275 -156.6963 82.3259 83.4794 -39.2894 -160.2672 -153.4017 83.8295 -37.1483 21.3159 -160.558 -98.449 79.6771 140.559 -41.3149 -37.204 144.1907 75.3374 -103.268 -161.8335 19.5612 -0.0001 -178.3259 178.3258 0.0001 178.6901 -1.7975 0.7355 -179.752 -178.6897 1.7976 -0.7355 179.7518 2.1066 179.7516 -176.4817 1.1633 -2.1063 -179.7515 176.4818 -1.1634 -0.7357 178.8675 179.7489 -0.6479 0.7351 -178.8675 -179.7493 0.6481 -0.0001 177.6845 -177.6845 0.0001 0.0005 179.6037 -179.6034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,3,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3/rA:25CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s4;s5;s6;s7s10;s8;s9s12;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447900 0.000000 1.542653 1.542816 0.000000 1.507268 2.390188 2.330504 0.000000 2.390183 1.507182 2.330504 1.405800 0.000000 1.505570 3.154660 2.538923 2.500494 3.265860 0.000000 3.154556 1.505486 2.538964 3.265742 2.500340 3.139400 0.000000 2.606507 3.706104 3.669299 1.384138 2.429487 3.364948 4.497142 0.000000 3.706118 2.606457 3.669340 2.429445 1.384166 4.497295 3.364859 2.835700 0.000000 2.558618 3.177293 3.040484 3.279569 3.576789 1.343760 2.521248 4.230256 4.691079 0.000000 3.177189 2.558562 3.040446 3.576707 3.279479 2.521195 1.343755 4.690952 4.230239 1.449600 0.000000 3.834455 4.259412 4.625369 2.384764 2.768178 4.561406 5.021624 1.396634 2.436262 5.201768 5.393943 0.000000 4.259468 3.834390 4.625400 2.768159 2.384801 5.021766 4.561229 2.436326 1.396586 5.394002 5.201658 1.405300 0.000000 1.095324 3.375663 2.171338 2.166618 3.247939 2.149041 4.206339 2.882257 4.485277 3.399671 4.194604 4.213752 4.858886 0.000000 3.375647 1.095374 2.171433 3.248025 2.166682 4.206433 2.149051 4.485381 2.882383 4.194713 3.399659 4.858958 4.213866 4.164900 0.000000 2.220071 2.220131 1.096478 3.322050 3.322008 2.727976 2.727986 4.649313 4.649307 3.005584 3.005533 5.668196 5.668200 2.695289 2.695211 0.000000 2.168259 2.168284 1.100533 2.717001 2.716950 3.452525 3.452464 3.895642 3.895595 4.115676 4.115601 4.779704 4.779726 2.366859 2.366771 1.762473 0.000000 2.201703 4.212793 3.440042 3.173221 4.180624 1.089034 4.210702 3.702378 5.352718 2.079943 3.459068 4.981054 5.675950 2.378582 5.254166 3.556703 4.219609 0.000000 4.212574 2.201480 3.439978 4.180394 3.172963 4.210598 1.088926 5.352466 3.702201 3.459021 2.079879 5.675706 4.980777 5.253957 2.378472 3.556590 4.219420 5.269700 0.000000 2.899619 4.545121 4.212685 2.156538 3.418497 3.488059 5.279839 1.084437 3.920110 4.534021 5.273633 2.160936 3.420899 2.841025 5.377313 5.089502 4.413248 3.498232 6.213520 0.000000 4.545076 2.899570 4.212746 3.418387 2.156494 5.279931 3.488006 3.920011 1.084338 5.273723 4.534010 3.420715 2.160749 5.377173 2.841199 5.089500 4.413192 6.213705 3.498137 5.004400 0.000000 3.506192 4.242074 4.087270 4.230428 4.601186 2.080534 3.411911 5.012911 5.633369 1.089057 2.136020 5.972360 6.240345 4.211003 5.237733 3.927801 5.151757 2.337749 4.211792 5.179191 6.203289 0.000000 4.242031 3.506115 4.087255 4.601148 4.230354 3.411919 2.080505 5.633294 5.012901 2.136049 1.089098 6.240333 5.972257 5.237687 4.210946 3.927753 5.151690 4.211889 2.337670 6.203268 5.179171 2.329300 0.000000 4.744639 5.345197 5.649315 3.373249 3.854775 5.392917 6.070735 2.152937 3.413954 6.077123 6.365464 1.086718 2.158701 4.989654 5.933677 6.684548 5.759411 5.658760 6.713002 2.487370 4.309866 6.756633 7.170625 0.000000 5.345366 4.744674 5.649469 3.854868 3.373397 6.070981 5.392834 3.414117 2.153009 6.365617 6.077108 2.158790 1.086831 5.933718 4.989870 6.684664 5.759544 6.713345 5.658573 4.310146 2.487270 7.170717 6.756602 2.475700 0.000000 1.5152418 0.7497522 0.6461110 -9.89619 -9.89537 -9.89504 -9.89368 -9.89367 -9.89320 -9.89297 -9.88668 -0.80850 -0.75507 -0.71230 -0.70943 -0.66976 -0.64466 -0.60571 -0.57646 -0.54809 -0.51678 -0.49924 -0.46166 -0.44660 -0.44237 -0.41072 -0.39976 -0.39191 -0.38556 -0.37252 -0.36375 -0.34443 -0.31964 -0.31778 -0.30307 -0.29952 -0.29813 -0.28473 -0.27422 -0.26593 -0.22344 -0.20664 -0.18790 -0.05838 -0.02804 -0.02475 0.05722 0.09143 0.10402 0.10650 0.12346 0.13142 0.13292 0.13494 0.14254 0.14525 0.15549 0.16093 0.16922 0.17727 0.18458 0.19262 0.21890 0.22082 0.22370 0.24108 0.24989 0.25143 0.26955 0.27164 0.28578 0.29028 0.29065 0.29632 0.31757 0.32876 0.33223 0.33709 0.34965 0.36253 0.36615 0.38031 0.38727 0.39051 0.39132 0.40829 0.41496 0.41765 0.42497 0.43256 0.43653 0.43672 0.47167 0.47936 0.48888 0.48934 0.50607 0.51180 0.55131 0.55790 0.55843 0.57616 0.58558 0.60789 0.61653 0.65256 0.65540 0.67814 0.69352 0.71525 0.72112 0.73075 0.79894 0.81386 0.82464 0.92386 0.92957 0.93397 0.95528 0.96846 0.97928 0.99004 1.00780 1.03866 1.06743 1.06936 1.09148 1.13861 1.15089 1.17026 1.19782 1.22457 1.23360 1.29783 1.32822 1.35582 1.42202 1.47887 1.51994 22.29468 22.44483 22.55290 22.55889 22.59467 22.60299 22.66586 22.68242 22.69991 22.70855 22.73535 22.76374 22.82469 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 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1.099583 6.215355 5.938536 5.300965 4.247333 3.938562 5.202458 4.282084 2.366943 6.205744 5.150065 2.375696 0.000000 4.830535 5.431461 5.778703 3.429609 3.914667 5.426696 6.122283 2.180497 3.448626 6.072716 6.368523 1.096073 2.178060 5.076259 6.030065 6.795333 5.933916 5.672939 6.752082 2.513761 4.352244 6.722518 7.150886 0.000000 5.431460 4.830534 5.778704 3.914663 3.429610 6.122275 5.426700 3.448626 2.180496 6.368517 6.072715 2.178060 1.096072 6.030061 5.076266 6.795332 5.933916 6.752070 5.672948 4.352244 2.513759 7.150877 6.722519 2.501521 0.000000 1.4546230 0.7373413 0.6385597 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= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5074 LenP2D= 18196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -501.633430269145 -501.709164259392 -0.075733990247 -501.837543301250 -0.128379041858 -501.836712531037 0.000830770213 -501.841606807499 -0.004894276462 -501.842050514095 -0.000443706596 -501.842078070223 -0.000027556128 -501.842081195484 -0.000003125261 -501.842220173026 -0.000138977543 -501.842220533711 -0.000000360684 -501.842220507136 0.000000026575 -501.842220573079 -0.000000065944 -501.842220578968 -0.000000005888 -501.842220579144 -0.000000000177 -501.842220579198 -0.000000000053 -501.842220579206 -0.000000000008 -501.842220579 16 4.999337806187e+02 -2.658237736695e+03 9.098457993359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.25089526e-02 -3.33701023e-05 1.19509123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003386020 -0.003720045 0.012023347 0.003412997 0.003767999 0.012119308 0.012362609 -0.000060543 0.010234776 0.005573981 0.005382596 -0.001307802 0.005488685 -0.005382764 -0.001324188 -0.008648702 0.020848186 0.010513753 -0.008632696 -0.020797552 0.010512909 -0.003525732 0.007936154 -0.002267112 -0.003476648 -0.007901854 -0.002271847 0.010246024 -0.007383973 -0.012533108 0.010271870 0.007364666 -0.012567019 -0.012178492 -0.000323112 -0.005097627 -0.012264120 0.000326567 -0.005101826 0.000033649 0.007471319 0.000728215 0.000030163 -0.007447458 0.000702907 0.005425346 0.000003451 -0.001368346 -0.003647425 0.000005275 0.002669927 0.000159299 0.007224969 -0.001805722 0.000172651 -0.007294928 -0.001828808 0.000001816 0.007699189 0.000115062 0.000008900 -0.007770231 0.000118722 0.003676234 0.004313359 -0.004387142 0.003660422 -0.004299401 -0.004372586 -0.005800325 0.002628537 -0.001765987 -0.005736527 -0.002590404 -0.001739804 0.020848186 0.007014555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.850158149715 -501.850245734457 -0.000087584743 -501.850239777805 0.000005956652 -501.850247803645 -0.000008025840 -501.850435961920 -0.000188158275 -501.850436327936 -0.000000366016 -501.850436240579 0.000000087357 -501.850436367321 -0.000000126742 -501.850436372126 -0.000000004805 -501.850436372281 -0.000000000155 -501.850436372296 -0.000000000015 -501.850436372291 0.000000000005 -501.850436372 12 4.991113846916e+02 -2.638958742671e+03 9.007104775021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 V -9.909975 -9.909971 -9.905731 -9.905461 -9.902374 -9.902355 -9.900363 -9.900106 -9.899770 -9.899759 -9.899738 -9.899589 -9.892977 -0.797054 -0.746524 -0.703594 -0.702659 -0.662925 -0.643003 -0.599636 -0.573278 -0.545305 -0.513657 -0.494689 -0.455750 -0.441429 -0.440361 -0.407773 -0.398412 -0.386917 -0.383459 -0.368303 -0.361502 -0.342330 -0.317917 -0.315628 -0.306076 -0.298797 -0.295306 -0.287173 -0.275048 -0.262676 -0.220508 -0.206343 -0.186065 -0.063015 -0.032222 -0.027928 0.049029 0.089489 0.096704 0.102907 0.119106 0.127651 0.128710 0.130663 0.136345 0.137085 0.152745 0.154696 0.161634 0.170965 0.178404 0.188169 0.213653 0.213776 0.218748 0.236414 0.242315 0.247916 0.267213 0.269023 0.279921 0.281577 0.288453 0.295408 0.316803 0.320736 0.324166 0.332836 0.345334 0.350232 0.357238 0.371718 0.377538 0.386471 0.387341 0.400003 0.406098 0.407533 0.413303 0.421129 0.431069 0.434747 0.464685 0.465631 0.477825 0.478790 0.495888 0.507180 0.544367 0.544599 0.544833 0.558399 0.585204 0.594605 0.621705 0.628702 0.657540 0.670248 0.672861 0.693236 0.715062 0.726908 0.784878 0.802352 0.820265 0.919758 0.924429 0.925847 0.949452 0.964042 0.968881 0.981990 0.998326 1.030248 1.057203 1.059781 1.084996 1.129693 1.153028 1.170631 1.190919 1.214485 1.224435 1.278798 1.323342 1.345363 1.402276 1.468074 1.499000 22.291275 22.441210 22.546334 22.551462 22.588661 22.596187 22.661470 22.665526 22.684736 22.688820 22.718160 22.737091 22.799023 15.957119 15.957633 15.954015 15.953233 15.954914 15.957180 15.956212 15.955431 15.956279 15.956328 15.954778 15.956365 15.957277 1.396962 1.461609 1.546708 1.514417 1.625512 1.593871 1.554492 1.416950 1.434917 1.510268 1.276700 0.943819 1.103910 1.386410 1.258988 1.266899 1.146419 1.143183 1.220488 1.278556 1.106501 1.211204 1.337687 1.292634 1.426411 1.201626 1.333929 1.329037 1.146747 1.150843 1.250971 1.260260 1.364916 1.376631 1.460972 1.530318 1.124941 1.521635 1.175567 1.265937 1.244519 1.246552 1.155975 1.179486 1.170029 1.223324 1.144139 1.276539 1.255680 1.417283 1.241677 1.243051 1.512475 1.170405 1.079166 1.491024 1.094101 1.201233 1.304466 1.490314 1.361138 1.252950 1.198525 1.265180 1.667998 1.485272 1.278269 1.594767 1.980835 1.641959 1.794147 1.915035 1.812011 1.508431 1.649608 1.937893 2.093606 2.013540 1.615420 1.601778 1.720470 2.599931 2.028152 2.051749 2.095633 1.974138 1.948824 2.303999 2.112150 1.997992 2.075536 1.767811 2.063936 1.704926 3.435313 1.766827 2.302627 2.288392 2.779803 1.870385 2.062347 2.502990 2.130471 2.672886 2.900609 2.961677 3.024414 2.987270 2.889589 3.069721 2.786147 3.034439 3.082761 3.110636 2.914463 2.936738 2.613086 2.821593 2.721679 2.655310 2.738958 2.627630 2.696797 2.749448 2.862927 2.874239 2.895564 2.899183 57.412931 57.404638 57.410685 57.393212 57.404044 57.412894 57.410178 57.401268 57.394518 57.377188 57.398663 57.386122 57.386502 4.991113846916D+02 PT594.700S 2017-07-14T16:43:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C C C H H H H H H H H H H H H -0.361430 -0.361474 -0.565523 0.359119 0.359079 -0.146243 -0.146284 -0.460567 -0.460563 -0.250310 -0.250274 -0.235310 -0.235248 0.247005 0.246989 0.248023 0.228948 0.211131 0.211193 0.250901 0.250949 0.202710 0.202676 0.227280 0.227223 0.00000 -9.90235 -9.90036 -9.90011 -9.89977 -9.89976 -9.89974 -9.89959 -9.89298 -0.79705 -0.74652 -0.70359 -0.70266 -0.66292 -0.64300 -0.59964 -0.57328 -0.54530 -0.51366 -0.49469 -0.45575 -0.44143 -0.44036 -0.40777 -0.39841 -0.38692 -0.38346 -0.36830 -0.36150 -0.34233 -0.31792 -0.31563 -0.30608 -0.29880 -0.29531 -0.28717 -0.27505 -0.26268 -0.22051 -0.20634 -0.18607 -0.06302 -0.03222 -0.02793 0.04903 0.08949 0.09670 0.10291 0.11911 0.12765 0.12871 0.13066 0.13634 0.13709 0.15274 0.15470 0.16163 0.17097 0.17840 0.18817 0.21365 0.21378 0.21875 0.23641 0.24232 0.24792 0.26721 0.26902 0.27992 0.28158 0.28845 0.29541 0.31680 0.32074 0.32417 0.33284 0.34533 0.35023 0.35724 0.37172 0.37754 0.38647 0.38734 0.40000 0.40610 0.40753 0.41330 0.42113 0.43107 0.43475 0.46469 0.46563 0.47783 0.47879 0.49589 0.50718 0.54437 0.54460 0.54483 0.55840 0.58520 0.59460 0.62171 0.62870 0.65754 0.67025 0.67286 0.69324 0.71506 0.72691 0.78488 0.80235 0.82027 0.91976 0.92443 0.92585 0.94945 0.96404 0.96888 0.98199 0.99833 1.03025 1.05720 1.05978 1.08500 1.12969 1.15303 1.17063 1.19092 1.21448 1.22444 1.27880 1.32334 1.34536 1.40228 1.46807 1.49900 22.29128 22.44121 22.54633 22.55146 22.58866 22.59619 22.66147 22.66553 22.68474 22.68882 22.71816 22.73709 22.79902 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 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|V -9.90998 -9.90997 -9.90573 -9.90546 -9.90237 -9.90235 -9.90036 -9.90011 -9.89977 -9.89976 -9.89974 -9.89959 -9.89298 -0.79705 -0.74652 -0.70359 -0.70266 -0.66292 -0.64300 -0.59964 -0.57328 -0.54530 -0.51366 -0.49469 -0.45575 -0.44143 -0.44036 -0.40777 -0.39841 -0.38692 -0.38346 -0.36830 -0.36150 -0.34233 -0.31792 -0.31563 -0.30608 -0.29880 -0.29531 -0.28717 -0.27505 -0.26268 -0.22051 -0.20634 -0.18607 -0.06302 -0.03222 -0.02793 0.04903 0.08949 0.09670 0.10291 0.11911 0.12765 0.12871 0.13066 0.13634 0.13709 0.15274 0.15470 0.16163 0.17097 0.17840 0.18817 0.21365 0.21378 0.21875 0.23641 0.24232 0.24792 0.26721 0.26902 0.27992 0.28158 0.28845 0.29541 0.31680 0.32074 0.32417 0.33284 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0.43902 -0.36237 -0.00317 -0.83574 1.21260 -0.54683 -0.64937 -0.46802 1.66263 -0.82057 1.88964 -0.69688 1.33969 1.10327 -0.34961 1.29549 0.87246 -0.73056 0.28618 -0.59307 0.38280 0.50445 0.32056 -0.51333 0.76091 -0.26542 0.19909 0.50734 0.04871 -0.41349 -0.08564 0.80411 2.56772 0.16115 -0.44397 0.01306 2.80546 -0.04762 -1.08426 1.07033 0.61206 -0.93451 2.05136 1.40960 -0.06329 0.02330 -0.10033 -0.00180 -0.06558 -0.05158 -0.01227 0.00709 0.05598 0.02611 0.06431 -0.02434 -0.03457 1 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17429 0.81405 0.72091 0.67114 0.85761 0.90722 0.87400 0.06513 0.14702 0.12171 1.17429 0.81405 0.72091 0.67114 0.85761 0.90722 0.87400 0.06514 0.14702 0.12171 1.17431 0.81419 0.72300 0.65866 0.92667 0.83593 0.88944 0.27744 0.06379 0.17631 1.17443 0.81383 0.75690 0.42754 0.87446 0.90697 0.79445 -0.05258 -0.19828 0.16174 1.17443 0.81383 0.75690 0.42754 0.87446 0.90697 0.79446 -0.05258 -0.19828 0.16174 1.17449 0.81403 0.75521 0.51835 0.79189 0.93036 0.84006 0.15051 0.12062 0.05848 1.17449 0.81403 0.75521 0.51835 0.79189 0.93036 0.84006 0.15051 0.12062 0.05849 1.17437 0.81406 0.74948 0.56122 0.89432 0.93816 0.78776 0.08789 0.21644 0.21730 1.17437 0.81406 0.74948 0.56122 0.89432 0.93816 0.78776 0.08789 0.21644 0.21730 1.17443 0.81413 0.75237 0.53656 0.83219 0.89795 0.86960 0.18718 0.01904 0.14930 1.17443 0.81413 0.75237 0.53656 0.83219 0.89795 0.86960 0.18718 0.01904 0.14930 1.17442 0.81417 0.75496 0.52369 0.90472 0.91534 0.78231 0.12819 0.00119 0.23120 1.17442 0.81417 0.75496 0.52369 0.90472 0.91533 0.78231 0.12820 0.00118 0.23120 0.51620 0.24377 0.51620 0.24377 0.51301 0.24656 0.51415 0.25875 0.51662 0.27583 0.51662 0.27583 0.51642 0.24314 0.51642 0.24314 0.51677 0.28716 0.51677 0.28716 0.51623 0.26129 0.51623 0.26129 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.353094 -0.353095 -0.539731 0.340534 0.340535 -0.153994 -0.153994 -0.440988 -0.440988 -0.232749 -0.232749 -0.230175 -0.230175 0.240025 0.240024 0.240430 0.227095 0.207559 0.207559 0.240435 0.240434 0.196074 0.196074 0.222477 0.222477 0.00000 4.09402694e-02 -7.56426046e-07 1.12218213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1041 0.0000 0.2852 0.3036 -74.8106 -67.6898 -76.6882 0.0001 0.3557 0.0002 -1.7477 5.3731 -3.6253 0.0001 0.3557 0.0002 -26.5943 -0.0009 2.8105 -4.4815 0.0003 -22.4915 9.6200 -0.0010 -1.8742 0.0002 -1608.3127 -652.7152 -431.8625 0.0118 2.4395 0.0120 -0.0010 -32.8521 -0.0023 -372.2580 -331.8376 -193.0341 -0.0014 -7.7504 0.0039 0 -501.8504364 6.285E-9 6.812E-5 -1.2993952,3.994749,-2.6953539,0.0001051,0.264429,0.0001232 C01 [X(C13H12)] 0.0409403 -0.0000008 0.1122182 @ -0.000012509 0.000049151 0.000165326 -0.000010898 -0.000047704 0.000167077 -0.000210111 -0.000001616 -0.000254377 0.000072107 0.000096949 0.000027824 0.000070590 -0.000096597 0.000026651 0.000005945 0.000043114 -0.000147337 0.000005609 -0.000043445 -0.000148104 -0.000004678 0.000045642 -0.000053542 -0.000004279 -0.000046205 -0.000054090 0.000046106 -0.000136452 0.000003710 0.000046143 0.000136540 0.000004281 -0.000007158 0.000072979 0.000002724 -0.000007364 -0.000072942 0.000004143 0.000039750 -0.000029092 -0.000009887 0.000039403 0.000028595 -0.000010034 -0.000021343 0.000000347 0.000117623 0.000079905 0.000000265 0.000022588 -0.000028588 -0.000016155 0.000043076 -0.000028706 0.000016526 0.000043360 -0.000015129 -0.000027807 0.000022383 -0.000015099 0.000028056 0.000022332 -0.000034591 0.000015311 0.000004424 -0.000034549 -0.000015384 0.000004358 0.000014841 -0.000011899 -0.000002193 0.000014603 0.000011822 -0.000002314 156.13909999999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,3,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3/rA:25CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s4;s5;s6;s7s10;s8;s9s12;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000141810 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,3,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3/rA:25CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s4;s5;s6;s7s10;s8;s9s12;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13709.inp" -scrdir="/scratch/" chk=000141810-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141810 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000231 0.000065 0.005063 0.001633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.251091e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.2864098655 154 360 154 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 156.13909999999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,3,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3/rA:25CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s4;s5;s6;s7s10;s8;s9s12;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465179 0.000000 1.559569 1.559574 0.000000 1.534629 2.421923 2.397726 0.000000 2.421923 1.534628 2.397726 1.424086 0.000000 1.526694 3.201146 2.573215 2.502767 3.291971 0.000000 3.201147 1.526694 2.573217 3.291974 2.502769 3.211347 0.000000 2.664213 3.759360 3.765656 1.408588 2.459261 3.372282 4.531708 0.000000 3.759359 2.664214 3.765658 2.459259 1.408589 4.531704 3.372288 2.853647 0.000000 2.589506 3.214382 3.076611 3.267230 3.573496 1.372330 2.570553 4.212738 4.684590 0.000000 3.214383 2.589506 3.076612 3.573498 3.267232 2.570554 1.372330 4.684592 4.212741 1.471176 0.000000 3.913517 4.336672 4.748318 2.434798 2.818687 4.590858 5.061999 1.416914 2.459449 5.192004 5.388911 0.000000 4.336671 3.913517 4.748319 2.818685 2.434800 5.061992 4.590862 2.459449 1.416914 5.388907 5.192004 1.416168 0.000000 1.105085 3.414754 2.219089 2.201067 3.297770 2.155075 4.271240 2.942928 4.554691 3.434426 4.245621 4.297636 4.946387 0.000000 3.414750 1.105084 2.219088 3.297770 2.201068 4.271237 2.155076 4.554692 2.942935 4.245618 3.434426 4.946391 4.297643 4.234711 0.000000 2.231306 2.231305 1.102635 3.371395 3.371393 2.732027 2.732023 4.728361 4.728361 3.004381 3.004380 5.771417 5.771417 2.755713 2.755704 0.000000 2.184933 2.184932 1.105831 2.809263 2.809261 3.486912 3.486910 4.029173 4.029172 4.156523 4.156523 4.947332 4.947334 2.417722 2.417713 1.796523 0.000000 2.239123 4.269323 3.491746 3.178182 4.211175 1.099377 4.292035 3.699578 5.383543 2.117298 3.516889 4.995582 5.704957 2.393010 5.331481 3.587898 4.271452 0.000000 4.269325 2.239124 3.491749 4.211180 3.178188 4.292035 1.099377 5.383550 3.699589 3.516888 2.117296 5.704968 4.995591 5.331485 2.393014 3.587892 4.271450 5.360037 0.000000 2.958768 4.603690 4.307188 2.183189 3.457233 3.493269 5.329905 1.096270 3.949902 4.525526 5.282440 2.184516 3.452289 2.895521 5.454635 5.170878 4.540327 3.487144 6.261611 0.000000 4.603690 2.958769 4.307192 3.457232 2.183188 5.329902 3.493274 3.949902 1.096270 5.282439 4.525528 3.452289 2.184516 5.454634 2.895531 5.170878 4.540326 6.261605 3.487155 5.046145 0.000000 3.543732 4.291217 4.133562 4.216140 4.599895 2.104978 3.472768 4.978633 5.618380 1.099584 2.168905 5.938535 6.215348 4.247333 5.300963 3.938565 5.202459 2.366944 4.282083 5.150060 6.205742 0.000000 4.291218 3.543732 4.133563 4.599896 4.216142 3.472767 2.104978 5.618382 4.978638 2.168904 1.099583 6.215355 5.938537 5.300965 4.247333 3.938561 5.202457 4.282083 2.366943 6.205744 5.150065 2.375695 0.000000 4.830534 5.431460 5.778703 3.429608 3.914666 5.426696 6.122282 2.180496 3.448625 6.072716 6.368522 1.096072 2.178060 5.076259 6.030065 6.795332 5.933915 5.672939 6.752082 2.513761 4.352243 6.722518 7.150885 0.000000 5.431459 4.830534 5.778704 3.914663 3.429609 6.122275 5.426699 3.448626 2.180495 6.368517 6.072714 2.178061 1.096071 6.030061 5.076265 6.795331 5.933915 6.752070 5.672947 4.352244 2.513759 7.150877 6.722518 2.501521 0.000000 C13H12 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 0 156.13909999999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,3,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3/rA:25CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s4;s5;s6;s7s10;s8;s9s12;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4546229 0.7373412 0.6385596 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5074 LenP2D= 18196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -501.663171256336 -501.731565356713 -0.068394100377 -501.847108861291 -0.115543504578 -501.846226269927 0.000882591364 -501.849885307683 -0.003659037756 -501.850232413415 -0.000347105732 -501.850250314741 -0.000017901326 -501.850432039028 -0.000181724288 -501.850431635555 0.000000403474 -501.850432505747 -0.000000870193 -501.850432620941 -0.000000115193 -501.850432624273 -0.000000003332 -501.850432624376 -0.000000000102 -501.850432624447 -0.000000000071 -501.850432624446 0.000000000001 -501.850432624 15 4.991114150054e+02 -2.638958394248e+03 9.007101367525e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097364. 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= 11935 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= 6.29D-15 1.28D-09 XBig12= 3.72D+02 1.28D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.29D-15 1.28D-09 XBig12= 1.08D+02 2.49D+00. 75 vectors produced by pass 2 Test12= 6.29D-15 1.28D-09 XBig12= 4.54D-01 7.48D-02. 75 vectors produced by pass 3 Test12= 6.29D-15 1.28D-09 XBig12= 1.57D-04 1.42D-03. 50 vectors produced by pass 4 Test12= 6.29D-15 1.28D-09 XBig12= 2.04D-08 1.88D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.28D-09 XBig12= 2.06D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.28D-09 XBig12= 1.11D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.883 0.000 140.195 1.216 0.000 93.189 256.987 0.000 326.110 4.298 0.000 164.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168.400S 2017-07-14T16:48:10.000+02:00 -9.90998 -9.90997 -9.90573 -9.90546 -9.90238 -9.90236 -9.90036 -9.90011 -9.89978 -9.89976 -9.89974 -9.89960 -9.89298 -0.79705 -0.74652 -0.70360 -0.70266 -0.66293 -0.64300 -0.59964 -0.57328 -0.54530 -0.51366 -0.49469 -0.45575 -0.44143 -0.44037 -0.40777 -0.39841 -0.38692 -0.38346 -0.36830 -0.36150 -0.34233 -0.31792 -0.31563 -0.30608 -0.29880 -0.29531 -0.28718 -0.27505 -0.26269 -0.22051 -0.20634 -0.18608 -0.06303 -0.03222 -0.02793 0.04902 0.08951 0.09670 0.10291 0.11911 0.12765 0.12871 0.13066 0.13633 0.13709 0.15274 0.15469 0.16163 0.17096 0.17840 0.18817 0.21363 0.21377 0.21874 0.23640 0.24230 0.24790 0.26721 0.26896 0.27989 0.28157 0.28844 0.29540 0.31679 0.32073 0.32415 0.33281 0.34535 0.35023 0.35724 0.37171 0.37757 0.38646 0.38734 0.40000 0.40610 0.40753 0.41330 0.42117 0.43106 0.43475 0.46470 0.46564 0.47783 0.47879 0.49588 0.50720 0.54437 0.54460 0.54484 0.55841 0.58519 0.59461 0.62171 0.62870 0.65750 0.67024 0.67284 0.69324 0.71506 0.72690 0.78487 0.80230 0.82025 0.91977 0.92442 0.92584 0.94945 0.96406 0.96888 0.98200 0.99832 1.03023 1.05721 1.05979 1.08498 1.12969 1.15303 1.17063 1.19090 1.21449 1.22443 1.27879 1.32334 1.34536 1.40227 1.46807 1.49900 22.29127 22.44120 22.54633 22.55145 22.58866 22.59618 22.66147 22.66552 22.68474 22.68882 22.71816 22.73708 22.79902 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.353021 -0.353023 -0.539803 0.340542 0.340542 -0.153997 -0.153997 -0.441019 -0.441019 -0.232780 -0.232780 -0.230174 -0.230174 0.240022 0.240022 0.240425 0.227118 0.207554 0.207553 0.240444 0.240443 0.196084 0.196085 0.222476 0.222477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C -0.112999 -0.113001 -0.072260 0.340542 0.340542 0.053556 0.053556 -0.200575 -0.200575 -0.036696 -0.036695 -0.007697 -0.007697 0.00000 4.45424718e-02 1.74306790e-06 1.11044079e-01 1.48882522e+02 -8.61784350e-05 1.40195405e+02 1.21647239e+00 -2.13435364e-06 9.31885383e+01 -7.8508 -0.0006 -0.0004 0.0006 13.0292 14.4969 99.1943 108.6552 189.9897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.1931 108.6477 189.9893 253.3871 331.4377 338.5684 383.5056 398.6828 436.8308 517.5117 538.9012 556.6022 564.5451 629.4494 691.5564 738.7102 750.2669 759.6380 777.0351 782.0733 824.9481 865.4556 865.8134 886.5777 902.0000 902.9971 948.6270 967.2535 983.6085 985.7108 1012.0331 1021.3517 1045.3968 1070.7220 1073.8776 1147.1182 1158.5302 1169.3632 1190.2789 1203.2965 1236.3548 1238.8469 1254.2338 1284.5475 1301.3088 1315.4127 1320.4197 1377.6758 1385.1421 1413.0020 1443.8052 1462.7132 1474.0324 1588.3614 1609.1737 1617.7938 1635.5170 3006.2425 3018.9988 3028.7456 3079.7593 3087.5685 3090.1773 3109.9988 3118.0973 3124.0366 3125.7030 3138.8338 3158.2284 4.5420 3.5068 3.0385 3.4403 3.0928 4.6195 2.5491 3.9573 3.4151 3.0756 3.5435 4.4678 3.2591 4.2550 2.0077 2.5776 3.4064 1.4299 1.9048 2.7634 3.3534 1.8562 3.6632 2.0862 3.7206 2.5189 1.4452 1.2920 1.3182 1.3090 2.0390 2.2155 1.8108 3.0040 1.9021 1.4361 1.4608 1.0755 1.2759 1.5044 1.1070 1.3973 1.7337 1.5013 1.6257 1.3049 1.4622 1.3468 6.7045 1.5776 2.3773 1.8433 1.3690 6.7630 6.9011 8.5947 5.4340 1.0682 1.0846 1.0808 1.0820 1.1011 1.0875 1.0954 1.0851 1.0952 1.0916 1.0946 1.1003 0.0263 0.0244 0.0646 0.1301 0.2002 0.3120 0.2209 0.3706 0.3840 0.4853 0.6063 0.8155 0.6120 0.9933 0.5657 0.8287 1.1297 0.4862 0.6776 0.9958 1.3446 0.8192 1.6179 0.9661 1.7835 1.2101 0.7662 0.7122 0.7514 0.7493 1.2304 1.3617 1.1660 2.0291 1.2924 1.1134 1.1552 0.8665 1.0651 1.2834 0.9970 1.2635 1.6068 1.4596 1.6220 1.3303 1.5021 1.5060 7.5789 1.8558 2.9198 2.3236 1.7526 10.0528 10.5286 13.2533 8.5641 5.6880 5.8244 5.8415 6.0464 6.1845 6.1187 6.2425 6.2157 6.2975 6.2834 6.3537 6.4661 0.7521 0.0002 0.1573 2.4309 0.2818 0.1771 3.7059 0.2457 6.4631 8.5089 0.0729 0.2356 4.7903 0.9824 78.2631 41.5202 0.0231 58.4757 2.2562 9.6242 2.1810 1.3007 5.4776 0.1100 4.5783 6.4193 2.1097 1.9298 0.0402 0.0999 20.3296 2.4640 0.1050 1.3755 1.0982 4.8737 0.7069 0.1610 0.3261 0.5900 2.7008 0.7584 2.2828 0.1248 0.3284 4.4246 3.7251 5.5251 1.7936 3.5854 4.0415 6.9915 22.1338 0.1974 0.0413 6.6610 0.0002 7.7338 34.8714 58.3140 0.0182 21.3680 10.0357 55.6173 3.2213 36.3003 21.8713 35.1993 34.6458 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 -0.11 -0.03 0.00 -0.11 -0.09 0.00 -0.06 -0.03 0.00 -0.13 -0.03 0.00 -0.13 0.09 0.00 -0.02 0.09 0.00 -0.02 -0.08 0.00 0.01 -0.08 0.00 0.01 0.23 0.00 0.09 0.23 0.00 0.09 -0.14 0.00 0.16 -0.14 0.00 0.16 -0.07 0.00 -0.11 -0.07 0.00 -0.11 -0.10 0.00 0.03 -0.17 0.00 -0.10 0.11 0.00 -0.02 0.11 0.00 -0.02 -0.09 0.00 0.02 -0.09 0.00 0.02 0.35 0.00 0.17 0.35 0.00 0.17 -0.19 0.00 0.30 -0.19 0.00 0.30 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 -0.03 0.03 0.07 0.03 0.03 -0.07 -0.11 -0.06 -0.11 0.11 -0.06 0.11 -0.07 0.04 0.19 0.07 0.04 -0.19 -0.09 -0.08 -0.07 0.09 -0.08 0.07 -0.04 0.04 0.11 0.04 0.04 -0.11 0.07 0.05 -0.04 -0.07 0.05 0.04 0.00 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