Gaussian 09 GINC-KIMIK2077 CBGUSER 000208867 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,10,9,8,6,5,4,7,3,11,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s4;s6;s3;s1s2s7;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25509.inp" -scrdir="/scratch/" chk=000208867.chk nprocshared=4 mem=3GB #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 000208867 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 3 11 11 4 10 14 8 15 16 6 7 17 18 9 19 20 11 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 1.4796 1.3727 1.2096 1.5298 1.52 1.1126 1.5341 1.1068 1.1103 1.5329 1.5325 1.1082 1.1106 1.5354 1.1071 1.1072 1.5036 1.1115 1.1119 1.5262 1.1093 1.1077 1.5268 1.1078 1.1081 1.0966 1.0999 1.0955 1.0961 1.0958 1.0962 1.096 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 10 3 3 3 8 8 15 6 6 6 7 7 17 5 5 5 9 9 19 5 5 5 11 11 21 4 4 4 12 12 23 6 6 6 13 13 25 3 3 3 27 27 28 1 1 2 8 8 8 30 30 31 9 9 9 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 4 10 14 10 14 14 8 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 2 7 7 30 31 32 31 32 32 33 34 35 34 35 35 118.5366 102.8617 107.5213 107.3083 113.7481 113.0925 111.5685 111.9462 109.7608 109.1421 110.2599 109.7316 105.8096 111.2568 110.2076 110.3607 109.821 109.5631 105.4713 111.2279 110.1335 110.1056 109.7585 109.6974 105.7738 111.0063 110.9813 110.6999 110.2628 108.441 105.2717 111.6724 109.2845 110.0807 109.8908 109.7602 105.9923 111.6572 109.9144 109.8672 109.7246 109.7238 105.7852 111.7633 110.716 111.714 107.2115 107.9127 107.2995 121.9411 108.5624 129.4949 111.1004 111.7509 111.6249 107.3893 107.3235 107.4167 111.6629 111.6812 111.1287 107.4088 107.3517 107.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 11 11 11 3 3 1 1 1 10 10 10 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 11 11 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 10 14 2 7 8 15 16 8 15 16 8 15 16 27 28 29 27 28 29 27 28 29 12 23 24 12 23 24 12 23 24 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 13 25 26 13 25 26 13 25 26 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 157.8319 -81.8194 38.3239 -1.2122 178.378 -79.9321 157.2858 41.7466 164.1022 41.3201 -74.2191 35.4788 -87.3034 157.1574 -54.5346 64.9122 -175.5623 58.6643 178.1111 -62.3634 -171.9394 -52.4926 67.0328 179.2597 57.4624 -58.5577 -58.242 179.9607 63.9407 57.9204 -63.8769 -179.897 179.6487 57.733 -58.532 57.5832 -64.3325 179.4025 -58.5076 179.5766 63.3116 175.5415 -61.4624 55.0554 -62.1692 60.8269 177.3447 53.2355 176.2317 -67.2506 179.9585 -58.0303 57.9812 -57.9082 64.103 -179.8855 57.9021 179.9133 -64.0752 149.0595 -31.3912 25.6502 -154.8004 -89.1258 90.4236 -179.8584 60.2174 -60.1026 -58.4116 -178.3357 61.3442 57.775 -62.1491 177.5308 -60.1794 60.1087 179.9843 177.7002 -62.0117 57.8639 61.8804 -177.8315 -57.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6604 LenP2D= 21184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.56D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00172 0.00294 0.00299 0.00340 0.00346 0.00358 0.00413 0.00440 0.00723 0.02331 0.03389 0.03461 0.03488 0.03531 0.03547 0.03731 0.04140 0.04415 0.04785 0.04798 0.04812 0.04829 0.04849 0.05221 0.05391 0.05492 0.05514 0.05551 0.05561 0.05573 0.05767 0.07888 0.08287 0.08332 0.08371 0.08391 0.08605 0.09583 0.12146 0.12207 0.12240 0.12245 0.12309 0.13183 0.15913 0.15953 0.16000 0.16001 0.16005 0.16015 0.16033 0.16063 0.16142 0.17392 0.19451 0.21679 0.21893 0.21920 0.21996 0.22259 0.22808 0.24598 0.25708 0.26962 0.28945 0.29136 0.29247 0.29451 0.29735 0.30097 0.30486 0.31253 0.32135 0.32387 0.32421 0.32453 0.32550 0.32618 0.32761 0.32805 0.32814 0.32833 0.32880 0.32899 0.32929 0.33211 0.33816 0.34065 0.34090 0.34117 0.34126 0.34134 0.34149 0.34209 0.34870 0.36355 0.51355 0.91988 RFO step: Lambda=-4.31823631D-09. 1 2 0.00027850 0.00000008 0.00000008 0.00000001 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 R28 R29 R30 R31 R32 R33 R34 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D79 D80 D81 D82 D83 2.85527 2.64152 2.36987 2.90040 2.90050 2.09225 2.91988 2.09632 2.09436 2.91825 2.91553 2.09383 2.09063 2.92128 2.09835 2.09864 2.87435 2.08824 2.09792 2.91654 2.09100 2.09628 2.91786 2.09568 2.09561 2.08769 2.08439 2.08922 2.08873 2.09127 2.09075 2.09091 2.09106 2.08911 2.04454 1.84534 1.89431 1.86458 1.99049 1.94067 1.92207 1.98787 1.87982 1.89891 1.91245 1.91711 1.86329 1.96042 1.91445 1.92097 1.90926 1.90281 1.85277 1.97129 1.91584 1.90887 1.90508 1.90439 1.85471 1.97383 1.95104 1.91432 1.90011 1.86923 1.84942 1.96403 1.89954 1.90650 1.91780 1.91293 1.86007 1.97079 1.90558 1.90445 1.91270 1.91223 1.85444 1.93104 1.93439 1.92022 1.90183 1.89020 1.88498 2.15271 1.92986 2.20051 1.94306 1.94055 1.93714 1.88093 1.88085 1.87852 1.93665 1.93775 1.94591 1.87825 1.88119 1.88133 2.70003 -1.44081 0.63133 -0.04644 3.08011 -1.13926 3.01908 1.00555 3.06410 0.93926 -1.07428 0.87810 -1.24675 3.02290 -1.04578 1.06595 -3.13369 1.00608 3.11782 -1.08182 -3.08128 -0.96955 1.11400 -3.13886 1.01430 -1.01013 -1.03218 3.12098 1.09655 1.00949 -1.12053 3.13822 3.12151 0.99122 -1.03727 0.99427 -1.13603 3.11867 -1.03806 3.11483 1.08634 3.01479 -1.11640 0.92963 -1.13821 1.01379 3.05982 0.88085 3.03284 -1.20431 3.12360 -1.02725 0.99267 -1.02326 1.10908 3.12900 0.99667 3.12901 -1.13425 2.75656 -0.40058 0.57669 -2.58045 -1.41571 1.71033 3.13949 1.04195 -1.04857 -1.02404 -3.12158 1.07109 1.01440 -1.08313 3.10953 -1.04554 1.04245 3.14051 3.10931 -1.08588 1.01217 1.08100 -3.11419 -1.01613 0.00001 -0.00003 -0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00006 -0.00005 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00006 -0.00002 -0.00003 0.00002 -0.00001 0.00006 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00003 -0.00009 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00018 0.00017 0.00018 0.00000 0.00004 -0.00020 -0.00022 -0.00018 -0.00025 -0.00027 -0.00023 -0.00022 -0.00024 -0.00021 -0.00068 -0.00065 -0.00075 -0.00068 -0.00064 -0.00074 -0.00069 -0.00065 -0.00075 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00002 -0.00002 0.00004 0.00004 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00011 -0.00007 -0.00008 -0.00004 -0.00010 -0.00006 -0.00046 -0.00044 -0.00045 -0.00051 -0.00049 -0.00049 -0.00049 -0.00047 -0.00048 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 2.85533 2.64143 2.36984 2.90038 2.90046 2.09224 2.91985 2.09633 2.09436 2.91824 2.91553 2.09384 2.09063 2.92126 2.09836 2.09864 2.87439 2.08824 2.09792 2.91655 2.09100 2.09628 2.91784 2.09569 2.09561 2.08768 2.08440 2.08923 2.08873 2.09128 2.09075 2.09092 2.09106 2.08912 2.04456 1.84533 1.89437 1.86455 1.99045 1.94069 1.92206 1.98793 1.87983 1.89889 1.91243 1.91710 1.86327 1.96043 1.91445 1.92097 1.90926 1.90280 1.85277 1.97129 1.91584 1.90887 1.90508 1.90439 1.85470 1.97382 1.95101 1.91432 1.90013 1.86927 1.84941 1.96400 1.89953 1.90652 1.91780 1.91297 1.86007 1.97079 1.90558 1.90445 1.91271 1.91223 1.85443 1.93107 1.93441 1.92022 1.90182 1.89023 1.88489 2.15274 1.92987 2.20047 1.94307 1.94054 1.93716 1.88092 1.88084 1.87853 1.93667 1.93775 1.94591 1.87825 1.88118 1.88132 2.70021 -1.44064 0.63151 -0.04644 3.08015 -1.13945 3.01887 1.00537 3.06385 0.93899 -1.07451 0.87788 -1.24699 3.02270 -1.04647 1.06530 -3.13444 1.00541 3.11717 -1.08257 -3.08196 -0.97020 1.11325 -3.13890 1.01430 -1.01013 -1.03218 3.12102 1.09660 1.00944 -1.12054 3.13822 3.12149 0.99118 -1.03730 0.99424 -1.13607 3.11864 -1.03809 3.11479 1.08631 3.01481 -1.11638 0.92961 -1.13817 1.01382 3.05981 0.88087 3.03286 -1.20434 3.12358 -1.02726 0.99266 -1.02327 1.10907 3.12899 0.99666 3.12900 -1.13427 2.75645 -0.40066 0.57661 -2.58049 -1.41581 1.71027 3.13903 1.04151 -1.04901 -1.02455 -3.12207 1.07059 1.01391 -1.08360 3.10906 -1.04558 1.04243 3.14047 3.10927 -1.08591 1.01213 1.08097 -3.11421 -1.01616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.001538 0.000279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003741e-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 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 3 11 11 4 10 14 8 15 16 6 7 17 18 9 19 20 11 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 1.5109 1.3978 1.2541 1.5348 1.5349 1.1072 1.5451 1.1093 1.1083 1.5443 1.5428 1.108 1.1063 1.5459 1.1104 1.1106 1.521 1.105 1.1102 1.5434 1.1065 1.1093 1.5441 1.109 1.1089 1.1048 1.103 1.1056 1.1053 1.1067 1.1064 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 10 3 3 3 8 8 15 6 6 6 7 7 17 5 5 5 9 9 19 5 5 5 11 11 21 4 4 4 12 12 23 6 6 6 13 13 25 3 3 3 27 27 28 1 1 2 8 8 8 30 30 31 9 9 9 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 4 10 14 10 14 14 8 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 2 7 7 30 31 32 31 32 32 33 34 35 34 35 35 117.1434 105.7305 108.536 106.8323 114.0465 111.1922 110.1266 113.8963 107.7057 108.7996 109.5756 109.8422 106.7587 112.3235 109.6899 110.0634 109.3928 109.0229 106.1561 112.9465 109.7693 109.3703 109.1529 109.1134 106.2669 113.0921 111.7864 109.6826 108.8682 107.0987 105.9642 112.5306 108.8359 109.2343 109.8819 109.603 106.574 112.9178 109.1814 109.1169 109.5898 109.5628 106.2518 110.6402 110.8326 110.0202 108.9667 108.3008 108.0015 123.341 110.573 126.0797 111.3291 111.1855 110.99 107.7696 107.7649 107.6315 110.9619 111.0251 111.4924 107.6158 107.7843 107.792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 11 11 11 3 3 1 1 1 10 10 10 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 11 11 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 10 14 2 7 8 15 16 8 15 16 8 15 16 27 28 29 27 28 29 27 28 29 12 23 24 12 23 24 12 23 24 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 13 25 26 13 25 26 13 25 26 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 154.7004 -82.5524 36.1726 -2.6608 176.4771 -65.2747 172.9808 57.6137 175.5599 53.8154 -61.5517 50.3113 -71.4332 173.1997 -59.9189 61.0744 -179.5473 57.6444 178.6377 -61.984 -176.5443 -55.551 63.8273 -179.8436 58.1151 -57.8761 -59.1397 178.819 62.8278 57.8395 -64.2017 179.807 178.8496 56.7925 -59.4312 56.9676 -65.0895 178.6868 -59.4766 178.4663 62.2427 172.7346 -63.9653 53.2637 -65.2144 58.0857 175.3148 50.469 173.7691 -69.0019 178.969 -58.8572 56.876 -58.6284 63.5454 179.2786 57.1051 179.2789 -64.9879 157.9393 -22.9518 33.0422 -147.8489 -81.1141 97.9948 179.8794 59.6994 -60.0785 -58.6734 -178.8534 61.3687 58.121 -62.059 178.1631 -59.9053 59.728 179.9377 178.1503 -62.2164 57.9933 61.9369 -178.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,9,8,6,5,4,7,3,11,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s4;s6;s3;s1s2s7;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259285 0.000000 1.479621 2.733313 0.000000 2.353116 4.132017 1.529768 0.000000 3.624020 2.933137 4.891642 5.842871 0.000000 4.825702 4.414201 6.209880 7.028510 1.532903 0.000000 2.336488 2.457096 3.737614 4.629297 1.532512 2.530173 0.000000 3.050381 4.576351 2.539257 1.534100 5.940501 7.112546 4.990675 0.000000 6.113815 5.336557 7.412172 8.277178 2.532109 1.535386 3.894802 8.206487 0.000000 2.419489 3.212664 1.520017 2.554113 5.602899 6.864263 4.368471 3.891156 8.116252 0.000000 1.372715 1.209597 2.452390 3.624897 2.502269 3.861610 1.503577 4.105365 5.033348 3.127553 0.000000 4.357695 6.074451 3.895592 2.532220 7.194941 8.224120 6.215930 1.526219 9.334065 5.072655 5.504880 0.000000 7.345199 6.762523 8.716725 9.497320 3.892744 2.533508 5.063652 9.436915 1.526764 9.381603 6.354866 10.460609 0.000000 2.099231 2.436295 1.112622 2.216588 4.872855 6.315710 4.009770 2.673844 7.346213 2.189017 2.579906 4.152474 8.745754 0.000000 3.305345 4.890241 2.170241 1.106759 6.862253 8.077156 5.630469 2.180426 9.329387 2.678547 4.535298 2.773944 10.564811 2.740309 0.000000 2.421972 4.554535 2.164942 1.110331 5.848811 6.854581 4.498354 2.176340 8.207607 2.919285 3.793658 2.764627 9.305674 3.091366 1.768429 0.000000 3.769813 3.096669 4.913328 5.744477 1.108175 2.179770 2.174481 5.563206 2.764598 5.864885 2.771252 6.790041 4.188407 4.725046 6.785179 5.869403 0.000000 4.019041 2.682955 5.106213 6.267107 1.110587 2.183539 2.172971 6.466220 2.775314 5.630077 2.697609 7.828940 4.196409 4.957347 7.207512 6.393829 1.765803 0.000000 4.883295 4.947073 6.322783 6.915507 2.178046 1.107139 2.762995 6.902973 2.175427 7.095568 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1.786620 1.786189 0.000000 7.693642 7.025894 9.082617 10.065997 4.274443 2.842651 5.298672 10.084975 2.197902 9.488439 6.652353 11.293367 1.106462 9.189163 11.076869 10.035033 4.809211 4.467612 3.173681 2.607456 5.580486 5.144596 9.150134 10.296244 3.108239 2.546634 9.521705 8.934014 10.541288 11.473748 12.227312 11.271330 0.000000 7.619524 7.216307 9.058509 9.840248 4.285289 2.842271 5.297108 9.601155 2.198762 9.726925 6.705172 10.678323 1.106540 9.147775 10.902408 9.818764 4.487543 4.825828 2.620571 3.152793 5.268927 5.417988 8.580133 9.814478 2.549870 3.108630 9.781193 9.335917 10.784032 10.703715 11.681629 10.655707 1.785985 0.000000 8.444719 7.550544 9.781525 10.741957 4.773865 3.538742 6.080149 10.551189 2.203880 10.368505 7.323097 11.754494 1.105512 9.716356 11.747459 10.850660 4.932540 4.949010 3.821025 3.812308 6.322185 6.219479 9.596925 10.615548 2.529258 2.530249 10.550477 9.822660 11.378388 11.791954 12.701065 11.854067 1.787074 1.787225 0.000000 1.4121572 0.2316279 0.2097545 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6543 LenP2D= 20966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.83D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.638494600323 -581.787400312520 -0.148905712196 -581.938995058673 -0.151594746154 -580.939135846643 0.999859212030 -581.934190177981 -0.995054331337 -582.050753719268 -0.116563541287 -582.051762669484 -0.001008950216 -582.051994095861 -0.000231426377 -582.052016243118 -0.000022147257 -582.052042167646 -0.000025924527 -582.052042200433 -0.000000032788 -582.052042415623 -0.000000215190 -582.052042553919 -0.000000138296 -582.052042572813 -0.000000018894 -582.052042573250 -0.000000000437 -582.052042573291 -0.000000000041 -582.052042573293 -0.000000000003 -582.052042573 17 5.795645552964e+02 -2.976989940521e+03 1.004737005021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49170503e-01 -4.87189389e-01 3.77606983e-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 26 27 28 29 30 31 32 33 34 35 8 8 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 1 1 1 1 1 1 1 1 -0.005511594 -0.016115483 0.008911853 0.011801740 0.054046865 -0.041225027 -0.005481220 -0.000918252 0.004027153 -0.004413236 0.001572438 -0.002123248 0.002119984 0.003627683 0.001457467 0.000235124 0.001555830 -0.004726620 0.006434260 -0.004710657 0.001457498 0.002758599 -0.001146333 -0.001240068 0.000741848 0.000021546 -0.000302160 0.003138359 0.010732523 0.000385846 -0.004578439 -0.042838039 0.034425540 -0.000842976 -0.004927552 -0.003603441 0.005834994 -0.000881973 -0.002803261 -0.003424684 -0.000310248 0.003579968 -0.001288695 0.001185791 -0.002209684 0.001255922 0.002235451 -0.001476980 0.000002863 -0.001309943 0.000618880 -0.000380613 -0.001915334 0.001562507 -0.000451651 -0.002053144 -0.000630023 0.000527313 0.001919440 0.000916551 -0.000976018 0.005126932 -0.002069233 0.000695748 0.001164928 -0.002365878 -0.000582383 0.000569013 0.000911724 -0.000728681 0.001388832 0.000000672 -0.001189850 -0.000738451 -0.000113785 -0.000614364 0.000872975 0.000793501 -0.000958591 -0.004639105 0.004263660 0.001991063 0.002110064 -0.001160786 -0.005998313 0.001758003 -0.002179096 -0.000521828 -0.004441297 -0.004807280 -0.006126064 0.003380889 0.000771423 0.001925308 -0.002938321 0.005655410 0.001330480 0.003469828 0.005709866 -0.002400156 -0.006332623 0.001330711 0.005675751 -0.000522277 -0.003743660 0.054046865 0.009283402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.060948066355 -582.060966094357 -0.000018028002 -582.060966029504 0.000000064853 -582.060966112402 -0.000000082898 -582.060966118276 -0.000000005873 -582.060966119996 -0.000000001720 -582.060966120049 -0.000000000053 -582.060966120052 -0.000000000003 -582.060966120 8 5.789916824641e+02 -2.953820962905e+03 9.935273309137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.794681 -18.752237 -10.020316 -9.955579 -9.907388 -9.895313 -9.890388 -9.890015 -9.888162 -9.887884 -9.887499 -9.881479 -9.878661 -0.995818 -0.919792 -0.736798 -0.724290 -0.691780 -0.678505 -0.627013 -0.615259 -0.567921 -0.536571 -0.521088 -0.512591 -0.488892 -0.440151 -0.429491 -0.408884 -0.403245 -0.399011 -0.387289 -0.384284 -0.365315 -0.361967 -0.352303 -0.350898 -0.347482 -0.333149 -0.328844 -0.316570 -0.309143 -0.300835 -0.289863 -0.287124 -0.284635 -0.284331 -0.280504 -0.274380 -0.273709 -0.247016 -0.219284 -0.037998 0.060920 0.081216 0.089277 0.090350 0.095844 0.107155 0.108946 0.126846 0.133150 0.135644 0.139646 0.143233 0.149160 0.153953 0.164853 0.166468 0.168004 0.172589 0.177901 0.179746 0.181461 0.183426 0.189294 0.197142 0.200657 0.207147 0.212086 0.222145 0.231898 0.236633 0.238767 0.246706 0.248251 0.251260 0.260443 0.268113 0.277075 0.280390 0.282504 0.297350 0.305608 0.312605 0.320543 0.329205 0.331816 0.342848 0.347717 0.357814 0.363912 0.373595 0.390138 0.409830 0.416030 0.429041 0.444076 0.455018 0.457599 0.477244 0.478932 0.489640 0.504887 0.513648 0.517610 0.543441 0.564610 0.629672 0.649493 0.703575 0.715266 0.764082 0.817077 0.829061 0.848025 0.864828 0.882028 0.890378 0.915264 0.927292 0.952974 0.981799 0.990505 0.995920 1.004505 1.015190 1.025294 1.039235 1.052792 1.069918 1.082035 1.084911 1.086382 1.110698 1.115472 1.139075 1.145338 1.164553 1.171624 1.193345 1.195948 1.220690 1.239744 1.253544 1.276918 1.356341 1.434069 1.481359 1.678008 1.763061 22.406965 22.474685 22.525162 22.578219 22.592200 22.634612 22.638969 22.644406 22.670415 22.675233 22.679446 41.525436 41.559705 29.115552 29.117098 15.957198 15.960053 15.955822 15.957043 15.958134 15.958743 15.958450 15.955942 15.958814 15.957731 15.957740 2.479603 2.800953 1.443615 1.374739 1.399565 1.416234 1.471529 1.392747 1.587674 1.461982 1.357175 1.195355 1.489864 1.418711 0.983666 1.313072 1.167312 1.214493 1.352034 1.300862 1.162348 1.173888 1.218823 1.131890 1.222043 1.085652 1.279897 1.299565 1.332733 1.550994 1.142745 1.290980 1.326083 1.206632 1.324268 1.128899 1.535788 2.283587 2.409524 2.258440 2.230693 1.150299 1.035522 0.997364 1.074306 1.124314 1.078540 1.065484 0.986676 1.336373 0.987743 1.101544 1.255361 1.394930 1.272380 1.005025 1.156846 0.943379 0.994429 1.039312 0.898147 1.107133 1.195781 1.598062 1.249585 1.492402 1.387333 1.608059 1.417032 1.373633 1.498090 1.393425 1.297907 1.386242 1.534240 1.326377 1.317531 1.248557 1.755458 1.453944 1.230527 1.336422 1.316276 1.472670 1.630594 1.589896 1.667775 1.760438 1.665985 1.629793 1.626320 2.332298 2.293743 2.371548 2.015500 2.424494 1.867910 1.403187 1.789203 2.551813 2.703310 2.535360 2.510593 2.417604 1.880348 1.675832 1.925834 2.333376 2.372573 2.488751 2.488717 2.895913 2.863144 2.950714 2.843822 2.862932 3.045297 3.067149 3.012460 2.947947 3.069461 3.104572 2.984868 2.605750 2.693755 2.777773 2.722932 2.654853 2.580654 2.571955 2.584084 2.662200 2.622334 2.610114 2.570397 2.737986 2.647204 2.593693 2.724235 2.689108 2.661942 2.746575 2.747319 2.777455 2.883172 2.812151 5.057222 5.317893 57.406966 57.415909 57.413914 57.410448 57.409841 57.388853 57.393257 57.387808 57.380150 57.376144 57.371647 105.849613 105.840901 5.789916824641D+02 PT2261.600S 2017-11-12T23:06:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H H H H H -0.271908 -0.217109 0.061614 -0.398245 -0.377485 -0.341144 -0.533162 -0.359851 -0.357333 -0.751590 0.243938 -0.704119 -0.707127 0.223684 0.189019 0.215676 0.204219 0.224309 0.189822 0.188954 0.243553 0.233880 0.215004 0.198364 0.197745 0.200048 0.225741 0.251858 0.220373 0.219929 0.210951 0.214807 0.213114 0.212717 0.219752 0.00000 -9.89531 -9.89039 -9.89002 -9.88816 -9.88788 -9.88750 -9.88148 -9.87866 -0.99582 -0.91979 -0.73680 -0.72429 -0.69178 -0.67851 -0.62701 -0.61526 -0.56792 -0.53657 -0.52109 -0.51259 -0.48889 -0.44015 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85924 0.94983 0.91478 0.98026 1.20226 1.22594 0.16043 0.42013 0.44220 1.13253 0.85917 0.97536 0.85631 1.30453 1.04488 1.02877 0.45393 0.27094 0.32253 1.17451 0.81402 0.74883 0.54945 0.72605 0.85321 0.94463 0.00411 0.02331 0.11105 1.17429 0.81418 0.72599 0.62559 0.88122 0.87803 0.90418 0.12705 0.09037 0.15798 1.17429 0.81427 0.72395 0.61630 0.84922 0.92505 0.88568 0.05889 0.18321 0.13733 1.17431 0.81425 0.72480 0.61195 0.86279 0.90327 0.88461 0.04644 0.16984 0.14514 1.17424 0.81416 0.72494 0.65516 0.86857 0.91131 0.90580 0.09442 0.19948 0.17578 1.17429 0.81430 0.72445 0.60703 0.89644 0.87246 0.88628 0.13356 0.09382 0.14900 1.17431 0.81428 0.72448 0.60783 0.85574 0.90767 0.88634 0.05660 0.17425 0.15447 1.17422 0.81430 0.72536 0.69763 0.93062 0.89136 0.89747 0.23294 0.17602 0.18042 1.17468 0.81391 0.80696 0.25639 0.84386 0.81998 0.75804 0.04071 0.10183 0.13147 1.17426 0.81437 0.72480 0.68685 0.88579 0.89711 0.91726 0.17280 0.18930 0.23032 1.17426 0.81436 0.72499 0.68439 0.88619 0.90573 0.90709 0.17186 0.21164 0.21328 0.51236 0.26182 0.51096 0.30313 0.51095 0.28480 0.51293 0.28446 0.51095 0.26472 0.51367 0.30002 0.51324 0.30235 0.50875 0.24806 0.50586 0.25904 0.51266 0.26634 0.51375 0.29340 0.51395 0.28958 0.51385 0.28784 0.50850 0.27175 0.50889 0.24064 0.50817 0.27789 0.51116 0.27097 0.51092 0.28218 0.51075 0.27780 0.51090 0.27961 0.51090 0.28002 0.51128 0.27183 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H H H H H -0.287496 -0.248946 0.050831 -0.378902 -0.368176 -0.337397 -0.523857 -0.351641 -0.355980 -0.720347 0.252176 -0.692865 -0.693781 0.225823 0.185910 0.204244 0.202609 0.224330 0.186317 0.184407 0.243184 0.235104 0.220998 0.192853 0.196468 0.198310 0.219750 0.250467 0.213938 0.217871 0.206896 0.211448 0.209490 0.209073 0.216892 0.00000 -3.17325419e-01 -4.50050227e-01 4.10105961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8066 -1.1439 1.0424 1.7452 -74.5744 -85.5146 -82.6801 -3.1664 0.6817 3.6530 6.3487 -4.5916 -1.7571 -3.1664 0.6817 3.6530 -30.5414 -12.8654 -35.3058 -8.5930 14.9122 -13.7604 -3.0527 -2.2711 -6.3831 1.3571 -6094.3686 -898.7623 -339.5307 138.2641 36.5658 145.8806 -85.7624 59.9448 -93.1110 -1162.4559 -1070.0543 -207.6560 -22.6793 18.1545 58.3715 0 -582.0609661 4.167E-9 9.53E-6 4.7200752,-3.4137231,-1.3063521,-2.3541425,0.5068361,2.7159243 C01[X(C11H22O2)] -0.3173254 -0.4500502 0.410106 @ 0.000036462 0.000012760 -0.000019828 0.000003433 -0.000023353 0.000000309 -0.000003390 0.000008834 0.000005196 0.000012246 0.000000723 -0.000003661 0.000003336 -0.000007319 0.000003128 0.000000847 0.000002135 -0.000003698 0.000005908 0.000003762 0.000001706 -0.000008364 0.000001371 0.000009058 -0.000000058 -0.000009405 0.000003909 -0.000004454 -0.000009680 -0.000016619 -0.000039017 0.000014612 -0.000008342 0.000001239 0.000000490 0.000019816 -0.000006520 0.000000424 0.000002113 -0.000001275 -0.000004239 -0.000008417 -0.000004614 0.000003250 -0.000002008 0.000000494 0.000009640 0.000002766 -0.000001896 -0.000010190 -0.000002930 -0.000000756 -0.000004157 -0.000009672 -0.000001055 -0.000000479 0.000008568 0.000000932 0.000005567 -0.000002118 0.000002266 0.000002049 0.000005935 0.000001940 0.000005851 -0.000004482 -0.000001320 -0.000001286 0.000012816 0.000002661 -0.000009830 0.000002919 -0.000002026 -0.000012413 0.000000812 0.000000288 -0.000007385 -0.000007841 0.000001723 0.000015883 -0.000012966 0.000003764 0.000012474 -0.000016477 0.000002811 0.000015869 -0.000019683 -0.000004361 -0.000007640 0.000017731 -0.000001858 -0.000000951 0.000012879 -0.000001256 0.000001635 0.000016752 0.000002070 0.000002776 0.000001207 -0.000000814 -0.000003609 0.000009742 0.000000613 -0.000008169 0.000001377 164.11649999999997 AuxInfo=1/0/N:13,12,10,9,8,6,5,4,7,3,11,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s4;s6;s3;s1s2s7;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000208867 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,10,9,8,6,5,4,7,3,11,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s4;s6;s3;s1s2s7;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26248.inp" -scrdir="/scratch/" chk=000208867-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208867 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000062 0.102845 0.028061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.343638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.2409826614 174 400 174 52 52 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,9,8,6,5,4,7,3,11,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s4;s6;s3;s1s2s7;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335296 0.000000 1.510947 2.792793 0.000000 2.428186 4.195883 1.534825 0.000000 3.744329 2.932372 5.014780 6.063893 0.000000 4.952259 4.428489 6.343434 7.289809 1.544272 0.000000 2.400367 2.476486 3.811933 4.785585 1.542831 2.564188 0.000000 2.999820 4.605008 2.581558 1.545134 6.073129 7.265169 4.985379 0.000000 6.281993 5.370073 7.589105 8.584338 2.576031 1.545872 3.949071 8.450462 0.000000 2.472511 3.303029 1.534880 2.575149 5.677484 6.935343 4.449626 3.958716 8.207129 0.000000 1.397831 1.254080 2.482742 3.691967 2.556306 3.923610 1.521041 4.071316 5.129902 3.185502 0.000000 4.389050 6.143433 3.950972 2.568452 7.441398 8.520411 6.324061 1.543366 9.722167 5.142325 5.546148 0.000000 7.523818 6.814583 8.905889 9.836007 3.955667 2.575429 5.139602 9.698913 1.544064 9.475146 6.464610 10.888424 0.000000 2.116037 2.439755 1.107168 2.193194 4.974652 6.429393 4.047062 2.785190 7.514017 2.179718 2.576699 4.240332 8.926700 0.000000 3.389622 4.866490 2.149863 1.109323 7.022645 8.304028 5.779341 2.183259 9.570645 2.751471 4.566892 2.808406 10.858743 2.579085 0.000000 2.622741 4.742282 2.163409 1.108290 6.282068 7.347580 4.862820 2.185924 8.744308 2.828732 4.013068 2.801890 9.882639 3.093785 1.779862 0.000000 3.955578 3.096767 5.120210 6.051554 1.108005 2.182994 2.177896 5.803824 2.801347 6.017816 2.847890 7.142405 4.249370 4.913379 6.999906 6.399146 0.000000 4.085626 2.657626 5.159295 6.399829 1.106315 2.186530 2.171854 6.562596 2.826109 5.620498 2.727396 8.016389 4.257353 4.999591 7.259557 6.704802 1.770248 0.000000 5.031291 4.969773 6.496410 7.235772 2.185806 1.110401 2.788309 7.075375 2.179236 7.219302 4.243832 8.193770 2.806615 6.676388 8.303516 7.200865 2.553533 3.103221 0.000000 5.155302 4.710456 6.544987 7.551449 2.180764 1.110551 2.803003 7.729254 2.178835 6.910558 4.176567 8.988083 2.794057 6.750748 8.544202 7.501500 3.097870 2.533251 1.776839 0.000000 2.475246 3.280811 3.969458 4.606442 2.206129 2.873346 1.105049 4.594396 4.298374 4.814668 2.149844 5.775044 5.342095 4.325601 5.681620 4.560878 2.529387 3.103734 2.649058 3.228396 0.000000 2.806935 3.023201 4.170865 5.183358 2.183252 2.759284 1.110173 5.634704 4.220931 4.459387 2.130498 6.923539 5.219790 4.585990 6.137378 5.084447 3.095532 2.566973 3.046734 2.537898 1.768742 0.000000 2.627508 4.303677 2.807939 2.171587 5.269076 6.356526 4.221304 1.106511 7.543629 4.262871 3.577182 2.183551 8.735918 3.061868 3.090188 2.534784 4.975221 5.890250 6.079791 6.868813 3.683541 4.939499 0.000000 3.408344 4.462038 2.813473 2.178830 6.150724 7.456554 5.266542 1.109303 8.503916 4.224067 4.207723 2.182046 9.841151 2.563613 2.529483 3.097875 5.745767 6.533971 7.365327 8.008803 5.017306 6.031556 1.776285 0.000000 6.408733 5.472976 7.661061 8.572788 2.808987 2.178558 4.235607 8.253674 1.108988 8.450514 5.284925 9.486514 2.182254 7.479184 9.552986 8.822787 2.577929 3.162027 2.528251 3.093010 4.462773 4.754960 7.333430 8.213909 0.000000 6.495066 5.221418 7.688688 8.828385 2.792381 2.177690 4.236315 8.807561 1.108948 8.175842 5.217648 10.168596 2.181876 7.529372 9.749536 9.059853 3.101891 2.587642 3.092614 2.536598 4.822739 4.441169 7.987870 8.780143 1.774250 0.000000 2.723724 4.010192 2.184444 2.825497 5.975368 7.065935 4.600640 4.291559 8.442365 1.104759 3.608138 5.298950 9.593975 3.099905 3.074654 2.629467 6.435192 6.019316 7.261262 6.920465 4.848251 4.405965 4.518009 4.798776 8.774990 8.485316 0.000000 2.735391 2.793857 2.185560 3.525893 5.244449 6.505792 4.187930 4.762533 7.691030 1.103010 2.945464 6.070910 8.971677 2.501687 3.772645 3.821674 5.681549 4.998329 6.946067 6.413971 4.789781 4.111892 4.926429 4.903344 8.003464 7.533339 1.797006 0.000000 3.440518 4.086998 2.177158 2.849773 6.668839 7.979773 5.501958 4.257891 9.205725 1.105568 4.158347 5.287768 10.511717 2.543841 2.572948 3.229717 6.936178 6.552119 8.280969 7.979185 5.857128 5.553489 4.802221 4.398048 9.406960 9.128863 1.791595 1.786793 0.000000 5.056155 6.655513 4.774601 3.531930 7.706530 8.732626 6.737336 2.201052 9.835756 6.083845 6.073166 1.105305 10.976174 4.915341 3.821929 3.819573 7.269612 8.347060 8.333609 9.308487 6.108189 7.445330 2.533592 2.527203 9.487104 10.341925 6.298875 6.945729 6.264178 0.000000 5.020949 6.658646 4.270746 2.836133 8.269514 9.427595 7.135560 2.200261 10.626879 5.280357 6.198760 1.106655 11.841972 4.494157 2.623284 3.160998 7.985901 8.750913 9.169942 9.864779 6.687515 7.696338 3.110475 2.551015 10.401016 11.005672 5.480866 6.265624 5.193107 1.786896 0.000000 4.526528 6.553312 4.270998 2.835992 7.630732 8.576682 6.398264 2.197579 9.867467 5.318164 5.787410 1.106378 10.932094 4.799334 3.177178 2.616690 7.443913 8.277265 8.164432 8.957774 5.747852 6.870395 2.546263 3.108293 9.712097 10.378200 5.243529 6.289363 5.548738 1.786619 1.786189 0.000000 7.693642 7.025893 9.082617 10.065996 4.274443 2.842650 5.298672 10.084975 2.197902 9.488438 6.652352 11.293366 1.106461 9.189163 11.076869 10.035033 4.809211 4.467612 3.173680 2.607455 5.580486 5.144595 9.150134 10.296243 3.108239 2.546634 9.521704 8.934013 10.541288 11.473748 12.227311 11.271330 0.000000 7.619524 7.216307 9.058510 9.840248 4.285289 2.842270 5.297108 9.601155 2.198762 9.726924 6.705171 10.678322 1.106541 9.147774 10.902408 9.818764 4.487543 4.825828 2.620570 3.152793 5.268927 5.417988 8.580133 9.814477 2.549870 3.108631 9.781192 9.335917 10.784032 10.703715 11.681629 10.655706 1.785985 0.000000 8.444719 7.550544 9.781525 10.741957 4.773865 3.538742 6.080149 10.551189 2.203880 10.368505 7.323097 11.754493 1.105512 9.716356 11.747459 10.850661 4.932539 4.949010 3.821025 3.812308 6.322185 6.219479 9.596926 10.615549 2.529259 2.530250 10.550477 9.822660 11.378389 11.791954 12.701065 11.854067 1.787073 1.787226 0.000000 C11H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,9,8,6,5,4,7,3,11,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s4;s6;s3;s1s2s7;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4121570 0.2316279 0.2097545 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= 7503 NPrTT= 36924 LenC2= 6543 LenP2D= 20966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.83D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.655963923240 -581.794979508852 -0.139015585612 -581.885472603671 -0.090493094818 -581.124921295846 0.760551307824 -581.989512051976 -0.864590756130 -582.048436656571 -0.058924604595 -582.060259843891 -0.011823187320 -582.060687745822 -0.000427901931 -582.060729132073 -0.000041386251 -582.060987839812 -0.000258707739 -582.060987537665 0.000000302147 -582.060987983414 -0.000000445750 -582.060988042089 -0.000000058675 -582.060988057477 -0.000000015388 -582.060988058785 -0.000000001309 -582.060988058810 -0.000000000025 -582.060988058804 0.000000000006 -582.060988059 17 5.789916101969e+02 -2.953820848002e+03 9.935272670847e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597689. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.18D+02 3.39D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 2.22D+01 1.05D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 4.82D-02 1.70D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.34D-05 3.80D-04. 40 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 5.88D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.97D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 463 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.705 0.992 116.807 2.094 -2.588 107.079 201.424 -2.205 183.943 6.882 -18.307 193.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1413.600S 2017-11-12T23:13:45.000+01:00 -18.79468 -18.75224 -10.02032 -9.95558 -9.90739 -9.89532 -9.89039 -9.89002 -9.88816 -9.88788 -9.88750 -9.88148 -9.87866 -0.99582 -0.91979 -0.73680 -0.72429 -0.69178 -0.67851 -0.62701 -0.61526 -0.56792 -0.53657 -0.52109 -0.51259 -0.48889 -0.44015 -0.42949 -0.40888 -0.40325 -0.39901 -0.38729 -0.38429 -0.36532 -0.36197 -0.35230 -0.35090 -0.34748 -0.33315 -0.32884 -0.31657 -0.30914 -0.30084 -0.28986 -0.28712 -0.28464 -0.28433 -0.28050 -0.27438 -0.27371 -0.24701 -0.21929 -0.03801 0.06092 0.08122 0.08928 0.09035 0.09585 0.10714 0.10895 0.12685 0.13315 0.13564 0.13965 0.14323 0.14916 0.15395 0.16486 0.16647 0.16800 0.17259 0.17790 0.17975 0.18146 0.18343 0.18929 0.19713 0.20066 0.20715 0.21208 0.22214 0.23189 0.23663 0.23876 0.24670 0.24825 0.25126 0.26044 0.26811 0.27708 0.28039 0.28250 0.29736 0.30562 0.31260 0.32055 0.32920 0.33182 0.34284 0.34771 0.35782 0.36391 0.37355 0.39015 0.40981 0.41602 0.42904 0.44404 0.45502 0.45759 0.47724 0.47893 0.48964 0.50488 0.51365 0.51759 0.54344 0.56460 0.62966 0.64950 0.70357 0.71526 0.76407 0.81705 0.82904 0.84801 0.86479 0.88202 0.89037 0.91525 0.92729 0.95296 0.98180 0.99051 0.99592 1.00450 1.01519 1.02529 1.03923 1.05279 1.06992 1.08204 1.08491 1.08638 1.11069 1.11547 1.13908 1.14534 1.16455 1.17162 1.19335 1.19595 1.22068 1.23975 1.25354 1.27690 1.35632 1.43407 1.48136 1.67801 1.76305 22.40696 22.47468 22.52516 22.57821 22.59220 22.63461 22.63897 22.64440 22.67041 22.67523 22.67944 41.52544 41.55971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H H H H H -0.287424 -0.248887 0.050774 -0.378977 -0.368176 -0.337430 -0.523820 -0.351454 -0.355982 -0.720299 0.252047 -0.693025 -0.693757 0.225873 0.185922 0.204263 0.202620 0.224327 0.186317 0.184415 0.243189 0.235095 0.220946 0.192828 0.196470 0.198308 0.219732 0.250439 0.213926 0.217890 0.206932 0.211484 0.209486 0.209064 0.216883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.287424 -0.248887 0.276647 0.011208 0.058770 0.033303 -0.045536 0.062320 0.038796 -0.036202 0.252047 -0.056719 -0.058324 0.00000 -2.98258213e-01 3.35330435e-01 -5.19744691e-01 1.58705111e+02 9.92341987e-01 1.16807441e+02 2.09379735e+00 -2.58787255e+00 1.07078749e+02 -5.5707 0.0004 0.0005 0.0006 4.0226 6.8990 23.3092 43.2493 48.1596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 22.7746 42.7349 47.9675 56.1490 65.7254 74.5516 108.8758 114.0325 132.9879 164.1990 168.1503 216.8519 219.4105 231.0811 232.2642 264.2686 305.1969 355.5066 397.6259 441.7193 457.1549 494.3084 565.5371 684.1775 724.8957 728.3944 753.8472 777.4553 839.5428 861.3570 871.3175 882.0195 917.3947 939.5229 956.0084 989.7763 1012.3402 1030.0654 1064.5674 1070.8548 1075.6408 1097.3823 1114.0457 1116.7082 1133.9247 1146.4125 1172.9038 1199.0127 1234.5705 1243.4523 1256.7679 1269.7504 1286.2501 1287.1212 1291.3933 1306.7059 1327.9845 1331.0504 1352.8682 1362.6219 1362.7793 1387.4642 1388.9531 1389.5963 1442.2282 1448.6824 1465.5011 1465.6593 1470.8030 1473.3306 1477.5501 1477.8789 1480.2021 1480.6540 1484.9652 1488.9970 1633.0513 2953.0881 2970.3011 2970.5902 2972.4651 2972.9467 2976.3091 2977.5669 2988.9460 2990.1925 2995.2175 3011.3943 3024.0160 3024.4505 3041.2211 3044.0587 3064.3509 3070.1184 3070.7560 3072.0130 3073.3908 3085.1090 3099.1545 3.7303 1.9146 4.4593 2.0726 3.1060 2.4629 2.0753 1.9666 2.6042 3.0343 2.7165 1.1134 2.7254 1.2353 1.1192 3.9295 3.5630 2.9618 3.0722 2.8506 2.9744 3.0591 3.0616 4.5361 1.0942 1.3190 1.2030 2.2688 1.2972 1.4661 1.7413 2.3602 2.7403 1.9980 1.2470 1.4155 3.9111 2.0102 2.7231 2.5426 2.1900 1.9187 2.1746 1.8513 2.2960 2.4303 2.0490 1.5366 1.3567 1.3320 1.2627 1.3018 1.0978 1.0756 1.1183 1.3508 1.4388 1.2845 1.5966 1.7476 1.7104 1.2302 1.2185 1.2178 1.0852 1.0815 1.0686 1.0547 1.0708 1.0574 1.0425 1.0425 1.0462 1.0704 1.0760 1.0895 9.7785 1.0589 1.0502 1.0572 1.0384 1.0459 1.0651 1.0618 1.0366 1.0674 1.0916 1.0895 1.1015 1.0929 1.0971 1.1012 1.1004 1.1008 1.1012 1.0992 1.0991 1.0987 1.1006 0.0011 0.0021 0.0060 0.0038 0.0079 0.0081 0.0145 0.0151 0.0271 0.0482 0.0453 0.0308 0.0773 0.0389 0.0356 0.1617 0.1955 0.2206 0.2862 0.3277 0.3662 0.4404 0.5769 1.2510 0.3388 0.4123 0.4028 0.8080 0.5387 0.6409 0.7789 1.0818 1.3588 1.0391 0.6715 0.8170 2.3616 1.2566 1.8183 1.7179 1.4929 1.3614 1.5901 1.3602 1.7394 1.8819 1.6608 1.3015 1.2183 1.2134 1.1751 1.2366 1.0701 1.0498 1.0988 1.3589 1.4949 1.3409 1.7217 1.9118 1.8715 1.3953 1.3850 1.3855 1.3300 1.3373 1.3522 1.3349 1.3648 1.3523 1.3410 1.3416 1.3506 1.3826 1.3979 1.4232 15.3646 5.4406 5.4589 5.4968 5.4059 5.4466 5.5588 5.5463 5.4561 5.6229 5.7702 5.8212 5.9345 5.8901 5.9785 6.0122 6.0878 6.1134 6.1179 6.1121 6.1169 6.1613 6.2280 0.1421 0.2916 1.2219 0.1294 0.5348 0.5743 0.1132 0.5026 1.6825 1.5905 1.8955 0.1353 2.6843 1.0711 0.0481 6.7827 2.5730 0.9838 3.2672 0.8557 6.9876 2.6674 3.5173 1.7966 13.6125 2.6457 1.4467 15.5017 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