Gaussian 09 GINC-KIMIK2035 CBGUSER 000287421 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27034.inp" -scrdir="/scratch/" chk=000287421.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000287421 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 1 1 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 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 R26 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 4 12 3 5 13 14 15 6 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.5353 1.539 1.5335 1.0979 1.5418 1.5223 1.0985 1.095 1.0956 1.5232 1.1078 1.1084 1.1065 1.1063 1.1063 1.4079 1.4091 1.3957 1.0972 1.3951 1.0975 1.4024 1.0961 1.4024 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 14 1 1 1 6 6 16 2 2 2 18 18 19 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 12 4 12 12 5 13 5 13 13 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 121.186 115.2542 120.0651 116.1231 113.8602 120.829 115.1843 120.5442 115.1726 114.4613 118.4318 117.8193 117.8812 118.3744 114.1222 112.4856 108.7364 108.7997 110.0463 109.8552 106.7403 111.3338 110.9418 111.1402 107.573 108.0543 107.6315 121.1136 120.5185 118.3402 120.9218 119.3462 119.7317 120.9362 119.3554 119.7071 120.1206 119.8565 120.0224 120.1047 119.8865 120.0083 119.5764 120.2166 120.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 12 4 4 12 12 2 2 2 3 3 3 12 12 12 5 5 13 13 1 1 1 3 3 3 13 13 13 1 1 16 16 17 17 4 4 8 8 4 4 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 13 5 13 14 15 14 15 6 16 17 6 16 17 6 16 17 14 15 14 15 18 19 20 18 19 20 18 19 20 7 8 7 8 7 8 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 -141.0274 3.4124 2.9056 147.3454 141.5643 -2.645 -1.9917 -146.2011 90.7436 -31.4067 -147.3041 162.0264 39.8761 -76.0213 -53.6494 -175.7997 68.3029 -1.9052 142.3119 -145.8623 -1.6452 -156.2638 -36.4935 83.2224 -85.1371 34.6333 154.3491 59.0583 178.8287 -61.4555 -93.3165 84.7359 28.0895 -153.8581 145.3317 -36.6159 177.9556 -2.2474 -0.1382 179.6588 -177.9899 2.4378 0.1157 -179.4566 0.0394 179.7694 -179.7568 -0.0268 0.0056 -179.714 179.5764 -0.1431 0.0845 179.7916 -179.645 0.0621 -0.1068 -179.8139 179.6124 -0.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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= 4263 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00249 0.00462 0.01407 0.01636 0.01733 0.01947 0.02055 0.02058 0.02072 0.02089 0.02099 0.02109 0.02114 0.02198 0.02678 0.03406 0.03640 0.04224 0.05417 0.05536 0.05607 0.09012 0.09405 0.09910 0.10974 0.12765 0.14096 0.15923 0.15995 0.15998 0.16000 0.16000 0.16001 0.16025 0.16071 0.16140 0.17635 0.21794 0.21996 0.22180 0.23994 0.24438 0.24896 0.25055 0.28645 0.29164 0.30169 0.31244 0.32796 0.32824 0.32981 0.32997 0.33005 0.33848 0.33910 0.33962 0.34074 0.34119 0.34120 0.34179 0.34226 0.34242 0.41046 0.41423 0.44427 0.45119 0.45512 0.49533 RFO step: Lambda=-9.93979132D-09. 1 2 3 0.00190351 0.00000163 0.00000000 0.00000099 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.90170 2.90917 2.89748 2.07492 2.91266 2.87661 2.07563 2.06937 2.07031 2.88087 2.09406 2.09394 2.09101 2.09059 2.09063 2.68222 2.68133 2.67015 2.07357 2.67157 2.07408 2.67328 2.07158 2.67220 2.07155 2.07094 2.11248 2.01242 2.09812 2.02620 1.98727 2.10898 2.00927 2.10484 2.00952 1.99795 2.06635 2.05697 2.05695 2.06696 1.99148 1.96342 1.89603 1.90003 1.92223 1.91581 1.86344 1.94374 1.93613 1.93936 1.87743 1.88613 1.87833 2.11142 2.10683 2.06446 2.11157 2.08203 2.08958 2.11177 2.08155 2.08985 2.09699 2.09259 2.09359 2.09660 2.09266 2.09391 2.08496 2.09915 2.09906 -2.45613 0.06365 0.05321 2.57298 2.47540 -0.04080 -0.03350 -2.54971 1.51197 -0.62079 -2.64379 2.75544 0.62268 -1.40031 -1.00572 -3.13848 1.12171 -0.03373 2.48345 -2.54720 -0.03002 -2.71990 -0.62931 1.45951 -1.47755 0.61303 2.70185 1.03978 3.13037 -1.06400 -1.49924 1.60862 0.61864 -2.55668 2.66549 -0.50983 3.10689 -0.03948 -0.00177 3.13505 -3.10611 0.04119 0.00264 -3.13325 -0.00050 3.13657 -3.13730 -0.00022 -0.00125 -3.13758 3.13461 -0.00171 0.00193 3.13840 -3.13514 0.00132 -0.00106 -3.13753 3.13526 -0.00121 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00014 -0.00006 0.00010 -0.00011 -0.00005 -0.00003 0.00009 0.00000 -0.00003 -0.00002 0.00007 -0.00008 0.00002 -0.00003 0.00002 0.00008 -0.00003 0.00004 -0.00006 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00001 0.00008 0.00015 0.00011 0.00018 -0.00013 -0.00015 0.00000 -0.00003 0.00008 0.00013 0.00014 0.00020 0.00025 0.00026 0.00006 0.00011 0.00011 0.00012 0.00012 0.00020 0.00020 0.00025 0.00026 0.00026 0.00023 0.00025 0.00024 0.00015 0.00016 0.00016 0.00256 0.00258 0.00253 0.00255 0.00246 0.00249 0.00009 0.00021 0.00007 0.00019 -0.00009 -0.00013 -0.00007 -0.00011 -0.00001 0.00001 -0.00013 -0.00011 0.00001 -0.00001 0.00005 0.00003 -0.00005 -0.00002 -0.00007 -0.00004 0.00005 0.00002 0.00007 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00006 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00012 -0.00018 0.00008 -0.00003 0.00001 0.00000 0.00002 -0.00005 0.00009 -0.00003 -0.00001 -0.00002 0.00014 -0.00015 0.00003 0.00004 0.00002 -0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00010 -0.00014 -0.00028 -0.00029 -0.00037 -0.00038 -0.00018 -0.00024 -0.00020 -0.00009 -0.00015 -0.00011 -0.00001 -0.00008 -0.00004 -0.00009 -0.00006 -0.00009 -0.00005 0.00034 0.00033 0.00033 0.00033 0.00032 0.00032 0.00036 0.00036 0.00035 0.00039 0.00032 0.00045 0.00039 0.00040 0.00034 0.00002 -0.00006 0.00008 0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00004 -0.00006 0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00007 0.00006 0.00001 0.00000 -0.00005 0.00000 -0.00009 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00026 -0.00024 0.00018 -0.00014 -0.00005 -0.00003 0.00011 -0.00005 0.00005 -0.00005 0.00007 -0.00010 0.00016 -0.00019 0.00004 0.00012 -0.00002 0.00003 -0.00004 -0.00005 -0.00005 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00008 0.00011 0.00001 0.00004 -0.00041 -0.00045 -0.00037 -0.00041 -0.00010 -0.00011 -0.00006 0.00011 0.00010 0.00015 0.00004 0.00003 0.00007 0.00002 0.00006 0.00011 0.00015 0.00059 0.00059 0.00059 0.00056 0.00057 0.00056 0.00051 0.00052 0.00051 0.00295 0.00291 0.00298 0.00294 0.00286 0.00282 0.00011 0.00015 0.00015 0.00019 -0.00009 -0.00013 -0.00013 -0.00017 -0.00005 -0.00005 -0.00008 -0.00008 -0.00001 0.00003 0.00004 0.00008 -0.00009 -0.00005 -0.00009 -0.00004 0.00012 0.00007 0.00008 0.00003 2.90165 2.90917 2.89738 2.07494 2.91268 2.87663 2.07563 2.06935 2.07032 2.88090 2.09409 2.09393 2.09101 2.09058 2.09064 2.68220 2.68132 2.67017 2.07357 2.67160 2.07407 2.67326 2.07157 2.67219 2.07154 2.07094 2.11274 2.01217 2.09830 2.02606 1.98722 2.10894 2.00938 2.10479 2.00957 1.99790 2.06642 2.05687 2.05711 2.06677 1.99152 1.96354 1.89602 1.90007 1.92218 1.91575 1.86339 1.94371 1.93615 1.93938 1.87745 1.88613 1.87831 2.11139 2.10682 2.06449 2.11155 2.08206 2.08956 2.11176 2.08157 2.08984 2.09699 2.09256 2.09363 2.09658 2.09265 2.09394 2.08499 2.09914 2.09905 -2.45605 0.06376 0.05322 2.57302 2.47499 -0.04125 -0.03387 -2.55012 1.51187 -0.62090 -2.64385 2.75555 0.62278 -1.40017 -1.00568 -3.13846 1.12179 -0.03371 2.48352 -2.54709 -0.02987 -2.71931 -0.62872 1.46009 -1.47699 0.61360 2.70241 1.04029 3.13088 -1.06349 -1.49629 1.61153 0.62162 -2.55374 2.66836 -0.50701 3.10701 -0.03933 -0.00161 3.13524 -3.10619 0.04105 0.00252 -3.13343 -0.00055 3.13653 -3.13738 -0.00030 -0.00126 -3.13754 3.13465 -0.00163 0.00184 3.13835 -3.13524 0.00128 -0.00094 -3.13746 3.13533 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.007347 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.046773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 4 12 3 5 13 14 15 6 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.5355 1.5395 1.5333 1.098 1.5413 1.5222 1.0984 1.0951 1.0956 1.5245 1.1081 1.1081 1.1065 1.1063 1.1063 1.4194 1.4189 1.413 1.0973 1.4137 1.0976 1.4146 1.0962 1.4141 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 3 4 1 1 3 3 5 1 1 2 2 14 1 1 1 6 6 16 2 2 2 18 18 19 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 12 4 12 12 5 13 5 13 13 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 121.036 115.3029 120.2133 116.0929 113.8622 120.8354 115.1226 120.5985 115.1368 114.4743 118.3929 117.8558 117.8548 118.428 114.1033 112.4954 108.6346 108.8639 110.1355 109.7677 106.7673 111.3682 110.9323 111.1169 107.569 108.0673 107.6206 120.9752 120.7125 118.285 120.984 119.2915 119.724 120.9958 119.2639 119.7395 120.1489 119.8966 119.954 120.1265 119.9004 119.9724 119.4596 120.2722 120.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 12 4 4 12 12 2 2 2 3 3 3 12 12 12 5 5 13 13 1 1 1 3 3 3 13 13 13 1 1 16 16 17 17 4 4 8 8 4 4 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 13 5 13 14 15 14 15 6 16 17 6 16 17 6 16 17 14 15 14 15 18 19 20 18 19 20 18 19 20 7 8 7 8 7 8 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 -140.7258 3.6468 3.0486 147.4211 141.8302 -2.3376 -1.9196 -146.0873 86.6294 -35.5689 -151.4777 157.8751 35.6768 -80.2321 -57.6235 -179.8218 64.2693 -1.9328 142.2912 -145.9439 -1.7198 -155.8387 -36.0568 83.6235 -84.6576 35.1242 154.8046 59.5749 179.3567 -60.9629 -85.8999 92.1673 35.4457 -146.4872 152.7215 -29.2113 178.0118 -2.2619 -0.1011 179.6251 -177.9668 2.3597 0.1514 -179.5221 -0.0288 179.7125 -179.7539 -0.0126 -0.0718 -179.7699 179.6002 -0.098 0.1106 179.817 -179.6305 0.0758 -0.061 -179.7673 179.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535281 0.000000 1.539040 1.541757 0.000000 1.533526 2.673403 2.661794 0.000000 2.658944 1.522302 2.660817 3.970584 0.000000 2.541331 3.496848 3.956802 1.523156 4.474503 0.000000 3.421682 3.857920 4.699023 2.553143 4.703730 1.407928 0.000000 3.338823 4.515300 4.835911 2.546687 5.275277 1.409150 2.419004 0.000000 4.630313 5.044795 5.990286 3.838700 5.639894 2.439198 1.395676 2.794385 0.000000 4.569213 5.564617 6.098292 3.834201 6.125738 2.439940 2.795026 1.395105 2.423834 0.000000 5.107638 5.793098 6.597287 4.345626 6.290467 2.822938 2.424701 2.423974 1.402426 1.402382 0.000000 1.097881 2.236217 2.249872 2.217909 2.802099 2.805009 3.820978 3.149032 4.818073 4.303625 5.022798 0.000000 2.235899 1.098537 2.241562 2.815650 2.215653 3.535760 3.554688 4.770890 4.774039 5.739038 5.745604 3.121361 0.000000 2.274301 2.270472 1.095011 3.562607 2.848462 4.800456 5.633804 5.488408 6.863501 6.744266 7.353431 2.544114 3.142313 0.000000 2.267768 2.276575 1.095590 2.841763 3.562525 4.291084 4.976884 5.287866 6.345540 6.592475 7.050528 3.149254 2.530012 1.838464 0.000000 2.161069 2.771170 2.794221 1.107771 4.224950 2.168850 2.691035 3.417762 4.070368 4.584077 4.849814 3.107195 2.515407 3.840871 2.613581 0.000000 2.162328 3.515452 3.047084 1.108361 4.802891 2.166852 3.392421 2.714429 4.562809 4.082649 4.843741 2.604109 3.775217 3.780020 3.079072 1.778461 0.000000 3.555410 2.183409 3.150966 4.832622 1.106481 5.436635 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0.00025 0.01259 -0.12423 -0.01897 0.08795 0.01278 0.01584 0.04426 0.04586 -0.14409 -0.00364 0.01870 0.00864 -0.00080 -0.00638 0.00073 -0.00454 -0.39669 -0.31739 -0.01447 -0.08723 -0.08563 -0.61832 -0.01969 -0.00151 -0.39921 0.34098 0.01709 -0.47795 0.00716 0.17058 -0.37410 -0.16295 0.29191 0.06394 0.42831 0.43000 -0.68816 0.08853 0.95669 -0.09535 0.22118 -0.04135 -0.42463 -0.22359 0.02868 0.03548 -0.08062 0.00893 -0.23569 -0.04031 -0.14037 2.85871 0.62132 -0.75364 -0.51194 0.39577 0.59068 -0.20036 -0.32650 -0.25097 -0.11225 -0.16539 -0.18609 -0.06541 0.07921 0.28009 -0.54071 -0.58108 -0.09922 0.12820 3.82740 0.48571 -0.62932 0.52158 0.08168 0.51076 0.01480 0.16218 -0.08691 -0.55424 0.23290 0.17179 0.30499 -1.03201 -0.22191 0.05002 0.90222 0.25968 -1.01431 0.12786 -1.54605 -0.99005 0.83302 1.04844 -0.44451 3.32191 -0.41322 0.37788 0.45452 0.83851 2.14563 -0.09371 0.04650 -0.11366 -0.00645 0.03175 0.02871 -0.01390 0.00686 -0.04852 -0.04242 -0.03906 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 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 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 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 1.17429 0.81425 0.73423 0.51037 0.83190 0.88920 0.90857 0.01471 0.09509 0.15429 1.17428 0.81433 0.73403 0.49590 0.89490 0.82617 0.90918 0.12459 0.00894 0.11545 1.17424 0.81441 0.73047 0.60000 0.86389 0.87875 0.93306 0.13454 0.14804 0.26972 1.17426 0.81414 0.72355 0.71017 0.86504 0.91676 0.89720 0.08627 0.22595 0.18559 1.17425 0.81436 0.72711 0.70010 0.91778 0.90435 0.88622 0.22952 0.18804 0.17989 1.17442 0.81396 0.75943 0.37393 0.87798 0.86745 0.83412 -0.09626 -0.11387 -0.01227 1.17437 0.81403 0.75284 0.53645 0.89803 0.87370 0.85277 0.13837 0.13574 0.23764 1.17437 0.81404 0.75216 0.53658 0.89408 0.88794 0.84342 0.09155 0.22885 0.18186 1.17439 0.81413 0.75558 0.50962 0.89117 0.88509 0.84131 0.04220 0.18166 0.13462 1.17439 0.81413 0.75556 0.50819 0.89632 0.87497 0.84640 0.08793 0.07515 0.19633 1.17440 0.81417 0.75425 0.52535 0.90377 0.87291 0.83890 0.16204 0.07971 0.12094 0.51650 0.24367 0.51694 0.26418 0.51303 0.25489 0.51332 0.26263 0.51323 0.29316 0.51186 0.28038 0.51018 0.27483 0.51053 0.28214 0.50975 0.26684 0.51688 0.25599 0.51669 0.25056 0.51677 0.25974 0.51677 0.25995 0.51654 0.25647 0.3169 -0.0721 0.0656 0.3315 -65.2831 -64.9921 -65.1765 1.6242 -2.1207 3.3311 -0.1325 0.1585 -0.0259 1.6242 -2.1207 3.3311 -36.1801 1.8955 -2.4533 -10.4600 -7.1083 13.4096 -1.6256 2.1957 -1.8573 -6.5025 -2247.5258 -492.8495 -308.8758 47.9732 -47.7007 10.3690 15.7602 -27.5885 13.1112 -452.1893 -420.9705 -128.6056 16.6530 -7.7896 4.2469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535511 0.000000 1.539464 1.541314 0.000000 1.533278 2.671413 2.663930 0.000000 2.659169 1.522234 2.661091 3.967629 0.000000 2.542379 3.457576 3.947733 1.524491 4.437347 0.000000 3.363952 3.718124 4.612458 2.562417 4.543683 1.419372 0.000000 3.415765 4.557015 4.910426 2.558686 5.335204 1.418900 2.436502 0.000000 4.606740 4.932194 5.934313 3.864407 5.496909 2.464960 1.412980 2.819387 0.000000 4.645161 5.593674 6.169768 3.862634 6.168856 2.465350 2.819777 1.413734 2.443036 0.000000 5.139533 5.755588 6.610098 4.378220 6.243527 2.854178 2.450625 2.450510 1.414638 1.414070 0.000000 1.097999 2.237095 2.249990 2.217804 2.803402 2.834587 3.789647 3.279364 4.825794 4.435398 5.098740 0.000000 2.235244 1.098377 2.240611 2.811495 2.215623 3.469624 3.385428 4.764343 4.623957 5.714199 5.660941 3.121615 0.000000 2.274286 2.269810 1.095064 3.565037 2.848678 4.803965 5.551312 5.593416 6.814412 6.849145 7.387073 2.543426 3.141556 0.000000 2.268545 2.276759 1.095560 2.845720 3.563011 4.277197 4.900399 5.338307 6.293781 6.641903 7.053698 3.149373 2.529788 1.838287 0.000000 2.159792 2.786275 2.772981 1.108128 4.245895 2.171427 2.729724 3.406926 4.116587 4.595702 4.883497 3.107366 2.542741 3.816164 2.578243 0.000000 2.162725 3.529080 3.082973 1.108066 4.802987 2.166681 3.426323 2.690704 4.605127 4.086856 4.873365 2.578594 3.794883 3.810447 3.137296 1.778822 0.000000 3.554826 2.183804 3.148215 4.830757 1.106512 5.393106 5.372128 6.382016 6.329611 7.208645 7.189328 3.821111 2.585415 3.220436 3.879058 4.923915 5.671929 0.000000 2.813857 2.178158 2.808257 4.283434 1.106292 4.804084 5.158920 5.474426 6.071532 6.342317 6.612717 2.576190 3.124362 2.617557 3.850465 4.761690 4.935359 1.785292 0.000000 3.135878 2.180499 3.552749 4.216833 1.106315 4.296989 4.162675 5.118532 4.884533 5.722804 5.622921 3.167702 2.589899 3.861736 4.427404 4.552673 5.145646 1.790979 1.785721 0.000000 3.415094 3.372038 4.369422 2.763449 4.268971 2.177760 1.097287 3.431897 2.176704 3.917049 3.442602 4.079439 2.746916 5.377751 4.531826 2.539143 3.759294 4.922185 5.067900 3.958829 0.000000 3.506025 4.872512 4.914202 2.757130 5.671243 2.177257 3.432034 1.097556 3.916921 2.177773 3.442813 3.197331 5.250339 5.455424 5.340745 3.721052 2.472753 6.736724 5.627812 5.611297 4.339849 0.000000 5.404563 5.475454 6.617458 4.738860 5.931765 3.454446 2.177693 3.915597 1.096232 3.437863 2.179803 5.696470 5.012804 7.522608 6.940648 4.823767 5.558434 6.639863 6.621349 5.220040 2.503442 5.013124 0.000000 5.462372 6.508660 6.989642 4.735942 7.009034 3.454703 3.915970 2.178398 3.438062 1.096215 2.179475 5.100369 6.721261 7.578082 7.495172 5.539950 4.783149 8.077981 7.058149 6.562321 5.013240 2.504643 4.346181 0.000000 6.197875 6.752677 7.669814 5.474087 7.123277 3.950066 3.444778 3.444812 2.182936 2.182373 1.095892 6.102195 6.638294 8.426460 8.134399 5.959883 5.949140 8.044827 7.484151 6.404739 4.348491 4.348919 2.514444 2.514093 0.000000 2.2454510 0.5888083 0.5356598 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. 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 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= 4264 LenP2D= 14893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.13D-03 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= 136 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.711507954204 -426.792458439718 -0.080950485514 -426.933076864633 -0.140618424915 -426.933087939941 -0.000011075307 -426.934374669051 -0.001286729111 -426.934424736468 -0.000050067417 -426.934434900133 -0.000010163665 -426.934546034569 -0.000111134435 -426.934546184104 -0.000000149535 -426.934546183533 0.000000000571 -426.934546244612 -0.000000061079 -426.934546248618 -0.000000004007 -426.934546248721 -0.000000000103 -426.934546248729 -0.000000000008 -426.934546248728 0.000000000001 -426.934546249 15 4.247340967338e+02 -2.113230299479e+03 6.998855405594e+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. 1.24672649e-01 -2.83580957e-02 2.57997934e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000050958 0.000236599 -0.000277877 -0.000133303 -0.000123360 0.000071688 0.000006753 -0.000215368 -0.000060235 0.000478059 0.000084915 -0.000192013 0.000038986 0.000010425 -0.000012193 0.008913690 0.004126312 -0.002288683 0.010969065 -0.001768097 -0.008113981 0.008785084 0.010461689 0.002390251 -0.007820904 -0.011125990 -0.003656915 -0.010603257 0.002966750 0.008891971 -0.010842043 -0.005146705 0.002852133 0.000100610 0.000254364 0.000062072 -0.000031426 -0.000003895 0.000020888 0.000030050 -0.000013102 0.000015225 -0.000022001 -0.000004152 0.000018941 0.000212483 0.000277025 -0.000056340 -0.000017174 0.000049337 0.000262264 0.000020119 0.000016767 0.000029890 -0.000032247 0.000005128 0.000019449 -0.000001889 -0.000049194 -0.000010269 0.000289418 0.000186837 -0.000032010 0.000349488 0.000108383 -0.000133273 -0.000309406 -0.000098596 0.000123874 -0.000281916 -0.000158528 0.000046326 -0.000149197 -0.000077544 0.000028816 0.011125990 0.003715640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -426.935630643517 -426.935650391920 -0.000019748403 -426.935650411445 -0.000000019526 -426.935650448263 -0.000000036818 -426.935650457508 -0.000000009245 -426.935650458816 -0.000000001308 -426.935650458815 0.000000000001 -426.935650458825 -0.000000000010 -426.935650459 8 4.245501083713e+02 -2.110697629277e+03 6.987293920110e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.908877 -9.901556 -9.901464 -9.901111 -9.901008 -9.900351 -9.898747 -9.898501 -9.897638 -9.890088 -9.881662 -0.782680 -0.767745 -0.694608 -0.667870 -0.640049 -0.612434 -0.540202 -0.527272 -0.512275 -0.498454 -0.454743 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2.307707 2.424811 2.722217 2.982570 2.930459 3.003329 2.967636 3.054835 2.903885 3.058465 2.991937 2.829663 2.823342 2.646659 2.642424 2.612466 2.655413 2.585631 2.684772 2.579704 2.638689 2.668303 2.696809 2.765000 2.783110 2.926109 57.411303 57.427358 57.410428 57.406263 57.401204 57.390766 57.381146 57.386436 57.392217 57.384704 57.381919 4.245501083713D+02 PT959.600S 2018-04-27T15:11:02.000+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 H H H H H H H H H H H H H H -0.126896 -0.097770 -0.547107 -0.598921 -0.721621 0.521118 -0.413939 -0.404847 -0.229764 -0.229378 -0.246437 0.239821 0.218882 0.232082 0.224047 0.193614 0.207753 0.214984 0.207323 0.223406 0.227129 0.232751 0.223494 0.223278 0.226999 0.00000 -9.90035 -9.89875 -9.89850 -9.89764 -9.89009 -9.88166 -0.78268 -0.76775 -0.69461 -0.66787 -0.64005 -0.61243 -0.54020 -0.52727 -0.51228 -0.49845 -0.45474 -0.41698 -0.41359 -0.40228 -0.39389 -0.36755 -0.36087 -0.35506 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0.66079 0.38938 0.79970 -2.16389 -0.09656 0.04731 -0.11252 -0.00549 0.03019 0.02265 0.01904 -0.00159 0.02537 -0.05665 -0.04127 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 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 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 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 1.17429 0.81426 0.73425 0.50883 0.83316 0.88730 0.90868 0.01865 0.09274 0.15584 1.17427 0.81433 0.73401 0.49475 0.89604 0.82614 0.90883 0.12390 0.00314 0.11548 1.17424 0.81441 0.73049 0.60037 0.86290 0.88104 0.93153 0.13502 0.15011 0.26819 1.17426 0.81414 0.72351 0.70906 0.86485 0.91409 0.89962 0.08649 0.22483 0.19275 1.17425 0.81436 0.72702 0.70032 0.91795 0.90301 0.88744 0.22979 0.18650 0.18141 1.17444 0.81397 0.75914 0.38473 0.87695 0.87289 0.81857 -0.09813 -0.14063 0.01908 1.17440 0.81405 0.75262 0.54768 0.89467 0.87802 0.83769 0.13607 0.11978 0.24067 1.17440 0.81406 0.75213 0.55016 0.88775 0.89416 0.82796 0.09030 0.22628 0.19649 1.17442 0.81415 0.75554 0.52049 0.88531 0.89248 0.82477 0.03599 0.17570 0.15414 1.17442 0.81416 0.75588 0.51641 0.89271 0.87927 0.82991 0.09753 0.06111 0.20436 1.17442 0.81419 0.75450 0.53290 0.90211 0.87753 0.82373 0.15534 0.06778 0.14173 0.51618 0.24497 0.51719 0.26626 0.51303 0.25427 0.51332 0.26266 0.51256 0.29219 0.51231 0.27888 0.51015 0.27502 0.51050 0.28218 0.50970 0.26628 0.51655 0.26034 0.51638 0.25313 0.51646 0.26139 0.51641 0.26161 0.51615 0.25778 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 H H H H H H H H H H H H H H -0.127988 -0.090898 -0.548289 -0.603611 -0.722052 0.518979 -0.395641 -0.413695 -0.232996 -0.225762 -0.244215 0.238853 0.216554 0.232698 0.224020 0.195257 0.208812 0.214827 0.207320 0.224020 0.223110 0.230490 0.222150 0.221980 0.226074 0.00000 1.34719804e-01 -2.67033333e-02 2.65499893e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3424 -0.0679 0.0675 0.3555 -65.0938 -64.5250 -65.8563 1.4725 -2.2417 3.2189 0.0646 0.6334 -0.6980 1.4725 -2.2417 3.2189 -36.8269 1.3533 -3.2120 -11.7600 -6.4479 14.2028 -0.5042 2.2955 -1.9890 -6.4688 -2228.2289 -517.0843 -287.7229 49.5812 -38.2123 14.7580 18.1255 -14.7591 10.7431 -454.2612 -418.3267 -130.6400 15.8175 -5.5377 4.9162 0 -426.9356505 6.418E-9 1.423E-5 0.0480078,0.4709098,-0.5189176,1.0947791,-1.6666164,2.3932011 C01 [X(C11H14)] 0.1347198 -0.0267033 0.02655 @ -0.000014041 0.000002625 -0.000070065 -0.000013092 0.000013649 -0.000008128 0.000027249 -0.000000076 0.000050678 0.000004786 -0.000000644 0.000044418 -0.000000631 -0.000001834 0.000006870 -0.000010908 -0.000014177 -0.000025791 0.000023770 0.000022555 0.000001226 0.000008212 0.000008309 0.000004527 -0.000026023 -0.000005927 0.000010044 -0.000004152 0.000000207 0.000007260 0.000011408 -0.000002298 -0.000015293 0.000011093 -0.000009116 0.000009905 -0.000004419 -0.000007658 0.000005612 0.000001033 0.000004548 -0.000004064 -0.000010164 -0.000006488 -0.000004158 -0.000001859 0.000001807 -0.000001996 -0.000001170 0.000002675 0.000003223 0.000000600 0.000000781 -0.000001282 -0.000004839 -0.000003586 0.000000952 0.000000418 -0.000004761 -0.000001078 0.000002788 -0.000003724 -0.000002094 -0.000002850 -0.000002316 0.000001123 0.000004012 0.000002465 -0.000005444 0.000000632 0.000000973 -0.000002264 -0.000001854 0.000002010 -0.000004178 132.1177 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000287421 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27585.inp" -scrdir="/scratch/" chk=000287421-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 000287421 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 1 1 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 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| 0.000084 0.000023 0.034273 0.012361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.388408e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.4824656776 138 320 138 40 40 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 0 132.1177 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535512 0.000000 1.539465 1.541314 0.000000 1.533277 2.671413 2.663929 0.000000 2.659169 1.522234 2.661091 3.967629 0.000000 2.542379 3.457576 3.947733 1.524491 4.437347 0.000000 3.363951 3.718123 4.612458 2.562417 4.543683 1.419371 0.000000 3.415765 4.557015 4.910426 2.558686 5.335204 1.418900 2.436502 0.000000 4.606740 4.932194 5.934314 3.864407 5.496910 2.464961 1.412981 2.819388 0.000000 4.645160 5.593673 6.169768 3.862634 6.168856 2.465349 2.819777 1.413735 2.443036 0.000000 5.139533 5.755587 6.610098 4.378220 6.243527 2.854178 2.450625 2.450510 1.414638 1.414070 0.000000 1.097999 2.237095 2.249990 2.217803 2.803403 2.834587 3.789647 3.279364 4.825795 4.435398 5.098740 0.000000 2.235244 1.098377 2.240611 2.811494 2.215623 3.469623 3.385427 4.764343 4.623957 5.714198 5.660940 3.121614 0.000000 2.274286 2.269810 1.095064 3.565036 2.848678 4.803965 5.551312 5.593416 6.814412 6.849144 7.387072 2.543425 3.141556 0.000000 2.268545 2.276760 1.095560 2.845720 3.563011 4.277197 4.900398 5.338307 6.293782 6.641903 7.053698 3.149373 2.529788 1.838287 0.000000 2.159792 2.786276 2.772982 1.108128 4.245896 2.171427 2.729723 3.406925 4.116587 4.595701 4.883497 3.107366 2.542741 3.816165 2.578244 0.000000 2.162725 3.529080 3.082973 1.108066 4.802987 2.166681 3.426323 2.690703 4.605127 4.086855 4.873364 2.578593 3.794882 3.810447 3.137296 1.778823 0.000000 3.554827 2.183804 3.148215 4.830757 1.106512 5.393106 5.372127 6.382015 6.329611 7.208645 7.189328 3.821111 2.585415 3.220437 3.879058 4.923915 5.671929 0.000000 2.813858 2.178157 2.808257 4.283434 1.106291 4.804085 5.158920 5.474426 6.071533 6.342317 6.612717 2.576191 3.124361 2.617558 3.850465 4.761691 4.935359 1.785291 0.000000 3.135878 2.180498 3.552749 4.216833 1.106314 4.296989 4.162675 5.118532 4.884533 5.722804 5.622921 3.167702 2.589898 3.861736 4.427404 4.552673 5.145646 1.790978 1.785720 0.000000 3.415094 3.372037 4.369422 2.763449 4.268971 2.177760 1.097287 3.431897 2.176705 3.917049 3.442603 4.079439 2.746915 5.377751 4.531826 2.539142 3.759293 4.922184 5.067900 3.958829 0.000000 3.506026 4.872512 4.914203 2.757131 5.671243 2.177258 3.432034 1.097556 3.916921 2.177772 3.442813 3.197332 5.250339 5.455424 5.340745 3.721052 2.472753 6.736725 5.627813 5.611297 4.339850 0.000000 5.404563 5.475455 6.617458 4.738860 5.931766 3.454446 2.177694 3.915597 1.096232 3.437862 2.179802 5.696471 5.012805 7.522608 6.940649 4.823767 5.558433 6.639863 6.621350 5.220040 2.503443 5.013124 0.000000 5.462372 6.508660 6.989643 4.735943 7.009035 3.454704 3.915971 2.178399 3.438062 1.096215 2.179476 5.100370 6.721261 7.578082 7.495173 5.539950 4.783149 8.077982 7.058150 6.562321 5.013241 2.504643 4.346181 0.000000 6.197875 6.752677 7.669814 5.474087 7.123277 3.950066 3.444779 3.444812 2.182936 2.182373 1.095892 6.102195 6.638294 8.426460 8.134399 5.959882 5.949139 8.044827 7.484151 6.404739 4.348492 4.348918 2.514443 2.514093 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:5,11,9,10,7,8,3,4,2,6,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:25CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s6;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2454507 0.5888083 0.5356598 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= 4264 LenP2D= 14893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.13D-03 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 -426.718740286973 -426.797469486705 -0.078729199733 -426.934073530948 -0.136604044243 -426.933994954584 0.000078576364 -426.935381407749 -0.001386453165 -426.935534242874 -0.000152835125 -426.935543547038 -0.000009304164 -426.935655293392 -0.000111746354 -426.935655425742 -0.000000132350 -426.935655444898 -0.000000019155 -426.935655536784 -0.000000091886 -426.935655540399 -0.000000003615 -426.935655540553 -0.000000000154 -426.935655540556 -0.000000000003 -426.935655540560 -0.000000000004 -426.935655541 15 4.245500876416e+02 -2.110697631383e+03 6.987294225231e+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= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 5.03D-15 1.28D-09 XBig12= 1.90D+02 8.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 3.43D+01 1.23D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 1.48D-01 5.05D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 1.91D-05 5.60D-04. 36 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 3.78D-09 4.66D-06. 3 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 2.12D-13 4.71D-08. 1 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 7.93D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.413 10.672 108.130 14.236 -11.472 87.288 219.881 26.996 201.580 39.088 -39.716 158.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.900S 2018-04-27T15:14:57.000+02:00 -9.90888 -9.90156 -9.90147 -9.90111 -9.90100 -9.90035 -9.89875 -9.89850 -9.89764 -9.89009 -9.88166 -0.78268 -0.76775 -0.69461 -0.66787 -0.64005 -0.61243 -0.54020 -0.52727 -0.51227 -0.49845 -0.45475 -0.41698 -0.41359 -0.40228 -0.39389 -0.36755 -0.36087 -0.35506 -0.34099 -0.33386 -0.32086 -0.30571 -0.30017 -0.29758 -0.29110 -0.23900 -0.22992 -0.21962 -0.21109 -0.03272 -0.03095 0.08633 0.08859 0.09425 0.10039 0.11343 0.11749 0.11991 0.12999 0.13426 0.13809 0.14223 0.15938 0.16085 0.17061 0.17510 0.18487 0.19267 0.20846 0.21997 0.23418 0.23824 0.25046 0.25839 0.26714 0.27651 0.28605 0.28806 0.30085 0.30406 0.32012 0.32588 0.34240 0.34329 0.35279 0.36206 0.37296 0.37981 0.38551 0.39104 0.40488 0.41485 0.42118 0.42691 0.43069 0.44514 0.46274 0.46624 0.49367 0.49689 0.51510 0.54754 0.55065 0.56520 0.61357 0.62308 0.63827 0.65114 0.67104 0.67926 0.75204 0.77222 0.85649 0.88750 0.91245 0.91938 0.94296 0.94650 0.96195 1.00286 1.02803 1.06045 1.06805 1.07368 1.09027 1.12663 1.14204 1.17400 1.17722 1.19269 1.24108 1.26558 1.31596 1.34463 1.41726 1.49741 22.31247 22.45358 22.53861 22.55814 22.60014 22.62678 22.65387 22.66230 22.68234 22.69100 22.78349 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 H H H H H H H H H H H H H H -0.127950 -0.090902 -0.548270 -0.603590 -0.722079 0.518946 -0.395622 -0.413696 -0.233018 -0.225765 -0.244194 0.238830 0.216564 0.232692 0.224005 0.195257 0.208810 0.214829 0.207322 0.224026 0.223111 0.230488 0.222162 0.221981 0.226063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.110880 0.125662 -0.091573 -0.199523 -0.075902 0.518946 -0.172511 -0.183208 -0.010856 -0.003784 -0.018130 0.00000 -1.35347512e-01 2.51594845e-02 2.51192856e-02 1.38412973e+02 1.06715871e+01 1.08130019e+02 1.42360655e+01 -1.14721830e+01 8.72875931e+01 -19.8350 -10.3783 -6.6642 -0.0006 -0.0005 -0.0003 18.1522 48.7776 77.5485 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 17.0891 48.7036 77.5320 176.3247 192.1401 243.0047 292.1335 325.1210 375.6669 402.9543 415.0402 498.1300 580.6445 617.3717 704.8762 739.3263 765.6289 788.8172 806.0185 850.4721 852.3927 869.8513 914.5942 931.0125 973.5342 982.5790 990.0512 992.9649 1024.1223 1026.9621 1048.1603 1072.8985 1082.2757 1099.9763 1119.2896 1170.7320 1177.0348 1186.1832 1198.7326 1213.4243 1223.7042 1289.1563 1316.9096 1326.8770 1381.3023 1390.4674 1403.4752 1439.1523 1461.7376 1471.3641 1472.4636 1477.2892 1482.8132 1592.5349 1613.1996 2968.3940 2974.8674 3028.0057 3059.2519 3061.1665 3081.6921 3094.3022 3099.8371 3112.9896 3115.3269 3130.3003 3141.3709 3160.3381 3184.7897 3.3460 3.5374 2.7864 2.3259 1.2948 2.7917 3.3106 2.3129 2.2797 2.7964 2.2668 3.0543 4.2319 6.2754 1.7852 2.0258 2.4004 2.7034 2.2259 1.2448 1.2457 1.7997 1.4451 1.5160 1.3918 1.9155 5.9110 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