Gaussian 09 GINC-KIMIK2077 CBGUSER 000286357 EM64L-G09RevD.01 27-Mar-2018 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:12,13,9,8,7,6,4,3,10,11,5,1,2/E:(1,2)/CRV:9.3,10.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s1s4;s2s5s10;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20026.inp" -scrdir="/scratch/" chk=000286357.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 000286357 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 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 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 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 10 11 4 5 6 14 7 10 15 11 12 13 8 16 17 9 18 19 9 20 21 22 23 11 24 25 26 27 28 29 1.1974 1.1967 1.5563 1.5672 1.5377 1.1116 1.5302 1.5226 1.1225 1.5452 1.5352 1.5257 1.5324 1.1069 1.1084 1.5312 1.1109 1.108 1.5319 1.1066 1.1065 1.1081 1.1062 1.5636 1.0948 1.0967 1.0987 1.0953 1.0964 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 11 11 12 3 3 3 8 8 16 4 4 4 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 4 2 2 5 5 5 5 24 24 25 5 5 5 27 27 28 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 14 6 14 14 7 10 15 10 15 15 11 12 13 12 13 13 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 4 11 11 5 10 10 24 25 26 25 26 26 27 28 29 28 29 29 104.1463 112.4465 109.3363 112.1945 110.1333 108.515 115.8027 104.5454 108.2383 113.8371 107.4156 106.5425 103.8402 110.4272 114.615 107.5226 110.2404 109.8399 112.194 109.5469 110.1688 109.6138 109.0185 106.1139 113.3202 108.9633 108.9658 109.5801 109.497 106.2696 110.3223 110.3112 109.8031 110.1613 110.1467 106.0113 110.5715 109.9195 109.8869 110.141 110.3588 105.8599 128.0596 125.3788 106.5566 127.4046 125.1332 107.4569 112.7403 110.9802 111.1746 107.4109 107.3088 106.9479 111.5288 112.6006 110.7667 107.9019 107.595 106.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 10 10 10 15 15 15 3 3 7 7 15 15 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 4 4 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 7 10 15 7 10 15 7 10 15 11 12 13 11 12 13 11 12 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 11 1 11 1 11 2 10 2 10 2 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 2 5 2 5 162.8385 36.7381 -76.5411 41.1282 -84.9721 161.7487 -79.4751 154.4246 41.1454 -33.4646 81.5374 -153.7821 88.4126 -156.5855 -31.905 -150.5997 -35.5978 89.0827 -48.6787 -170.6543 72.9755 -165.6883 72.3362 -44.0341 72.3962 -49.5793 -165.9496 -43.4721 -165.7487 78.6996 77.7655 -44.5111 -160.0629 -164.5356 73.1878 -42.364 155.364 -25.4207 28.0444 -152.7402 -90.1569 89.0584 -162.8315 17.9771 80.121 -99.0705 -39.5983 141.2103 -52.3989 68.1453 -172.9505 60.2621 -179.1937 -60.2895 -179.764 -59.2198 59.6843 -58.5913 62.8849 -178.4015 -175.295 -53.8187 64.8949 66.3986 -172.1251 -53.4115 59.2668 -62.6706 -179.1503 -178.7959 59.2668 -57.2129 -63.0432 175.0195 58.5398 52.5137 -69.3022 174.5814 174.4465 52.6306 -63.4858 -69.3617 168.8224 52.706 -60.4803 61.2051 177.7294 61.5456 -176.7691 -60.2447 178.1407 -60.1739 56.3504 4.5449 -176.2405 -174.6973 4.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5895 LenP2D= 20660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00323 0.00337 0.00493 0.00613 0.00669 0.01249 0.01667 0.02243 0.02301 0.03571 0.03816 0.04055 0.04186 0.04326 0.04503 0.04672 0.04835 0.04883 0.05310 0.05352 0.05471 0.05552 0.05687 0.05711 0.05794 0.06039 0.06176 0.07271 0.07742 0.07991 0.08041 0.08245 0.08298 0.08542 0.09868 0.11215 0.12076 0.12428 0.15067 0.15782 0.15920 0.16004 0.16075 0.16104 0.16220 0.17091 0.19128 0.19759 0.20100 0.24720 0.25037 0.25287 0.26859 0.27244 0.27881 0.28228 0.28703 0.28942 0.29324 0.29560 0.30205 0.31102 0.31753 0.32444 0.32496 0.32773 0.32811 0.32877 0.32980 0.33000 0.33076 0.33220 0.33740 0.33922 0.34025 0.34167 0.34365 0.35244 0.80760 1.06365 RFO step: Lambda=-5.60110577D-08. 1 2 3 0.00110168 0.00000192 0.00000000 0.00000184 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.36418 2.36412 2.96402 2.98034 2.93248 2.09282 2.91839 2.88722 2.10433 2.90980 2.95580 2.91748 2.92014 2.08985 2.10130 2.92020 2.09081 2.09407 2.91948 2.09795 2.09145 2.09456 2.09068 2.95366 2.08752 2.08907 2.08676 2.08923 2.08407 2.08661 1.82141 1.92988 1.92059 1.97023 1.92056 1.90020 2.03613 1.80199 1.88403 2.01425 1.88068 1.83334 1.79047 1.92923 2.01972 1.87666 1.94791 1.89395 1.96259 1.91159 1.91252 1.92664 1.88899 1.85845 1.96264 1.89698 1.89762 1.92690 1.90430 1.87306 1.92998 1.91529 1.91475 1.91218 1.92615 1.86438 1.93486 1.91385 1.91087 1.90891 1.93064 1.86334 2.23329 2.18302 1.86688 2.21991 2.17870 1.88449 1.97134 1.90441 1.92475 1.88477 1.88409 1.89258 1.92954 1.95741 1.91497 1.89164 1.89415 1.87425 2.89173 0.66306 -1.27227 0.76837 -1.46030 2.88756 -1.33147 2.72305 0.78771 -0.62863 1.36803 -2.75375 1.46784 -2.81868 -0.65727 -2.68864 -0.69197 1.46943 -0.88101 -3.02994 1.22058 -2.91406 1.22019 -0.81247 1.23098 -0.91795 -2.95061 -0.79124 -2.93008 1.31947 1.32918 -0.80966 -2.84329 -2.91218 1.23216 -0.80147 2.70893 -0.43471 0.46663 -2.67702 -1.60168 1.53786 -2.79424 0.35980 1.45424 -1.67490 -0.62092 2.53312 -0.91810 1.17826 -3.02788 1.02345 3.11981 -1.08633 3.13292 -1.05391 1.02313 -1.11353 0.99979 3.08114 3.13102 -1.03884 1.04250 1.06617 -3.10369 -1.02234 1.04283 -1.06857 -3.11185 -3.09988 1.07191 -0.97137 -1.07229 3.09951 1.05622 0.90293 -1.20658 3.03769 3.02482 0.91531 -1.12361 -1.20394 2.96973 0.93081 -1.03616 1.07627 3.12382 1.07708 -3.09367 -1.04612 3.12523 -1.04553 1.00202 0.05556 -3.09811 -3.08405 0.04546 0.00010 0.00008 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00003 0.00008 -0.00004 -0.00001 0.00000 0.00004 -0.00010 0.00007 0.00010 -0.00018 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00008 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0.00041 -0.00113 -0.00112 -0.00109 -0.00123 -0.00122 -0.00119 -0.00152 -0.00150 -0.00148 -0.00270 -0.00267 -0.00270 -0.00288 -0.00285 -0.00288 -0.00245 -0.00242 -0.00245 0.00007 0.00002 -0.00005 -0.00001 -0.00006 -0.00013 0.00003 -0.00002 -0.00009 0.00027 0.00023 0.00016 0.00023 0.00019 0.00012 0.00026 0.00021 0.00014 -0.00024 -0.00021 -0.00016 -0.00019 -0.00015 -0.00010 -0.00013 -0.00009 -0.00005 -0.00044 -0.00007 -0.00039 -0.00003 0.00011 0.00008 0.00000 -0.00004 0.00007 0.00003 0.00005 -0.00001 0.00003 0.00012 -0.00001 0.00014 0.00009 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00009 -0.00007 -0.00001 -0.00006 0.00001 0.00018 -0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00006 0.00001 0.00008 -0.00005 0.00003 -0.00001 -0.00006 0.00008 0.00008 0.00000 -0.00013 0.00001 -0.00005 0.00001 -0.00006 0.00014 -0.00004 -0.00007 0.00001 0.00004 0.00012 0.00000 -0.00003 -0.00012 -0.00002 0.00000 -0.00006 -0.00001 0.00005 -0.00006 0.00009 0.00010 -0.00011 0.00005 -0.00008 0.00003 0.00001 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0.00026 0.00023 0.00018 0.00003 0.00006 -0.00002 -0.00002 0.00001 -0.00006 -0.00008 -0.00005 -0.00012 0.00006 0.00004 0.00007 0.00005 0.00008 0.00006 0.00003 0.00008 0.00014 0.00020 0.00052 0.00057 -0.00166 -0.00158 -0.00160 -0.00180 -0.00172 -0.00174 -0.00219 -0.00211 -0.00213 -0.00393 -0.00384 -0.00386 -0.00418 -0.00408 -0.00410 -0.00366 -0.00357 -0.00358 -0.00022 -0.00017 -0.00021 -0.00013 -0.00008 -0.00012 -0.00020 -0.00015 -0.00019 0.00016 0.00021 0.00018 0.00008 0.00013 0.00010 0.00021 0.00025 0.00022 -0.00008 -0.00014 -0.00008 -0.00015 -0.00021 -0.00015 -0.00011 -0.00017 -0.00012 -0.00005 -0.00010 -0.00003 -0.00009 2.36427 2.36421 2.96405 2.98038 2.93251 2.09283 2.91844 2.88725 2.10426 2.90999 2.95589 2.91743 2.92018 2.08984 2.10131 2.92018 2.09079 2.09405 2.91949 2.09792 2.09145 2.09455 2.09067 2.95389 2.08752 2.08910 2.08674 2.08925 2.08403 2.08661 1.82140 1.92995 1.92047 1.97031 1.92058 1.90015 2.03619 1.80205 1.88402 2.01404 1.88077 1.83334 1.79049 1.92923 2.02018 1.87635 1.94778 1.89386 1.96270 1.91164 1.91251 1.92657 1.88888 1.85847 1.96259 1.89693 1.89761 1.92693 1.90429 1.87315 1.92999 1.91524 1.91478 1.91215 1.92614 1.86443 1.93486 1.91381 1.91086 1.90889 1.93066 1.86338 2.23331 2.18301 1.86686 2.21994 2.17876 1.88442 1.97149 1.90438 1.92460 1.88477 1.88405 1.89265 1.92970 1.95749 1.91476 1.89159 1.89412 1.87432 2.89156 0.66308 -1.27228 0.76808 -1.46041 2.88742 -1.33168 2.72302 0.78767 -0.62869 1.36763 -2.75391 1.46791 -2.81896 -0.65731 -2.68856 -0.69224 1.46940 -0.88062 -3.02958 1.22090 -2.91376 1.22047 -0.81224 1.23124 -0.91771 -2.95042 -0.79121 -2.93003 1.31946 1.32916 -0.80965 -2.84335 -2.91226 1.23211 -0.80159 2.70900 -0.43467 0.46670 -2.67696 -1.60160 1.53792 -2.79422 0.35988 1.45438 -1.67471 -0.62040 2.53369 -0.91976 1.17669 -3.02948 1.02165 3.11809 -1.08807 3.13073 -1.05601 1.02101 -1.11747 0.99595 3.07728 3.12684 -1.04292 1.03841 1.06251 -3.10725 -1.02592 1.04261 -1.06873 -3.11206 -3.10001 1.07183 -0.97149 -1.07249 3.09936 1.05604 0.90310 -1.20637 3.03787 3.02490 0.91543 -1.12351 -1.20374 2.96998 0.93104 -1.03624 1.07613 3.12374 1.07694 -3.09387 -1.04627 3.12511 -1.04570 1.00191 0.05551 -3.09822 -3.08409 0.04537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000013 0.008296 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.699211e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 10 11 4 5 6 14 7 10 15 11 12 13 8 16 17 9 18 19 9 20 21 22 23 11 24 25 26 27 28 29 1.2511 1.251 1.5685 1.5771 1.5518 1.1075 1.5443 1.5279 1.1136 1.5398 1.5641 1.5439 1.5453 1.1059 1.112 1.5453 1.1064 1.1081 1.5449 1.1102 1.1068 1.1084 1.1063 1.563 1.1047 1.1055 1.1043 1.1056 1.1028 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 11 11 12 3 3 3 8 8 16 4 4 4 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 4 2 2 5 5 5 5 24 24 25 5 5 5 27 27 28 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 14 6 14 14 7 10 15 10 15 15 11 12 13 12 13 13 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 4 11 11 5 10 10 24 25 26 25 26 26 27 28 29 28 29 29 104.3589 110.5737 110.0418 112.8857 110.0399 108.8733 116.6615 103.2466 107.9467 115.4081 107.7551 105.0428 102.5863 110.5369 115.7214 107.5246 111.6073 108.5153 112.4484 109.5261 109.5791 110.3882 108.2311 106.4811 112.4511 108.689 108.7254 110.4031 109.1081 107.3186 110.5794 109.7381 109.7073 109.5596 110.3601 106.8212 110.8593 109.6555 109.4846 109.3723 110.6175 106.7614 127.9579 125.0779 106.9641 127.1917 124.8306 107.9736 112.9492 109.1146 110.28 107.9893 107.9505 108.437 110.5546 112.1514 109.7198 108.383 108.5267 107.3869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 10 10 10 15 15 15 3 3 7 7 15 15 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 4 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 7 10 15 7 10 15 7 10 15 11 12 13 11 12 13 11 12 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 11 1 11 1 11 2 10 2 10 2 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 2 5 2 165.6839 37.9906 -72.8958 44.0245 -83.6688 165.4448 -76.2877 156.019 45.1326 -36.0179 78.3825 -157.778 84.1011 -161.4985 -37.659 -154.0476 -39.6472 84.1923 -50.4783 -173.603 69.9342 -166.9635 69.9118 -46.5509 70.5302 -52.5945 -169.0572 -45.3347 -167.8814 75.6003 76.1564 -46.3903 -162.9086 -166.8558 70.5975 -45.9208 155.2103 -24.9072 26.7358 -153.3818 -91.7697 88.1128 -160.0983 20.615 83.3217 -95.9649 -35.5762 145.1371 -52.6031 67.5096 -173.4847 58.6395 178.7522 -62.2421 179.5029 -60.3844 58.6213 -63.8008 57.2837 176.5362 179.3941 -59.5214 59.7311 61.0872 -177.8283 -58.5758 59.7496 -61.2243 -178.2958 -177.61 61.4161 -55.6553 -61.4374 177.5886 60.5172 51.7342 -69.132 174.0468 173.3093 52.4431 -64.3781 -68.9809 170.1528 53.3317 -59.3676 61.666 178.982 61.7123 -177.2541 -59.9381 179.0622 -59.9042 57.4118 3.1835 -177.5088 -176.7032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:12,13,9,8,7,6,4,3,10,11,5,1,2/E:(1,2)/CRV:9.3,10.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s1s4;s2s5s10;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946560 0.000000 3.573687 3.604209 0.000000 2.449478 3.626031 1.556311 0.000000 3.660406 2.463008 1.567190 2.463816 0.000000 4.123097 4.228009 1.537743 2.571830 2.577102 0.000000 2.967890 4.911128 2.614722 1.530195 3.872459 2.976829 0.000000 4.519632 5.434358 2.548195 2.955627 3.930080 1.532432 2.517934 0.000000 3.602579 5.321088 2.999708 2.557602 4.320055 2.515110 1.531244 1.531926 0.000000 1.197363 2.455736 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1.106409 3.505610 2.191850 2.744593 4.236447 5.230299 5.953259 4.037758 2.548595 5.030884 4.139913 0.000000 4.041340 5.840755 3.019084 2.170659 4.410906 3.488461 1.108135 2.852845 2.176475 3.508001 4.643616 4.885833 5.659333 3.008636 2.386154 4.348565 4.124927 1.783832 0.000000 5.269094 6.166761 2.831960 3.299361 4.348388 2.186124 2.798772 1.110190 2.183515 4.471612 5.020316 5.287415 4.933275 2.714180 4.007505 2.538747 3.091420 3.833258 2.657556 0.000000 5.253235 6.067853 3.526366 3.996789 4.776999 2.183162 3.508502 1.106750 2.191224 4.663404 5.131245 6.071232 5.070866 3.868598 4.979841 2.499760 2.500853 4.354534 3.840602 1.780044 0.000000 3.144696 4.961770 3.421637 2.890482 4.481001 2.789453 2.183745 2.179756 1.108392 3.057031 4.108820 5.708195 5.306545 4.181271 3.915757 3.787552 2.558355 2.480527 3.089013 3.096903 2.522112 0.000000 4.466094 6.452734 4.055582 3.515215 5.461722 3.507050 2.180014 2.194196 1.106340 4.279535 5.429285 6.475701 6.359156 4.407219 4.310118 4.356602 3.776615 2.553033 2.462706 2.529776 2.524248 1.777581 0.000000 4.147634 3.600162 2.807872 2.825616 2.239256 4.327635 4.241112 5.293865 5.337015 3.125617 2.771366 1.104670 3.511703 2.851730 2.183084 4.776492 4.688773 4.688090 4.417509 5.371068 6.307736 5.637912 6.275760 0.000000 5.419331 4.241990 2.870461 3.720808 2.191139 4.160574 5.071998 5.310645 5.845766 4.228056 3.467700 1.105490 2.749890 2.548732 3.398647 4.178153 4.690538 5.802426 5.124026 5.244953 6.206931 6.242526 6.798597 1.787935 0.000000 4.877455 3.070703 3.541854 4.033388 2.205285 4.786974 5.565180 6.092049 6.374445 3.873285 2.760967 1.104266 2.752569 3.745867 3.741554 4.976113 4.926902 6.065023 5.905581 6.312349 6.953191 6.488538 7.417504 1.786505 1.792670 0.000000 5.798700 4.055737 2.939004 4.379399 2.191884 3.270792 5.582407 4.712367 5.692500 4.619979 3.511427 2.772282 1.105575 3.008998 4.704156 2.763226 3.567308 6.472505 5.878266 4.895094 5.235245 5.883119 6.694597 3.799917 2.537626 3.108652 0.000000 4.930794 3.163608 2.912890 4.135205 2.209920 2.680061 5.225245 4.192454 5.031280 3.945632 2.827312 3.507827 1.102843 3.540252 4.793832 2.396107 2.401462 6.007004 5.817419 4.764618 4.523913 4.906281 6.071989 4.400318 3.781167 3.770357 1.790977 0.000000 5.275532 2.789198 3.579429 4.625139 2.180172 4.032041 6.015034 5.572076 6.222978 4.275538 2.792368 2.737871 1.104187 4.054364 4.929770 3.866237 3.870831 6.688314 6.550649 6.016843 6.101085 6.134506 7.311690 3.765195 3.078346 2.504112 1.793687 1.778559 0.000000 1.1530590 0.7174957 0.5686957 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5881 LenP2D= 20578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.100179258789 -578.215418249183 -0.115238990394 -578.338445803583 -0.123027554400 -577.552484058294 0.785961745289 -578.353092402454 -0.800608344160 -578.437637398407 -0.084544995953 -578.438116960457 -0.000479562050 -578.438160293649 -0.000043333192 -578.438163862137 -0.000003568488 -578.438174776143 -0.000010914006 -578.438174507828 0.000000268315 -578.438175023782 -0.000000515955 -578.438175108271 -0.000000084488 -578.438175122774 -0.000000014503 -578.438175123730 -0.000000000957 -578.438175123819 -0.000000000089 -578.438175123837 -0.000000000018 -578.438175124 17 5.761686447173e+02 -3.065314319862e+03 1.051879432102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62073603e-01 -1.61238742e+00 9.43597446e-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 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 -0.020132964 0.077129417 -0.025974707 0.063590842 0.032646778 -0.043877807 0.004545323 -0.002207889 0.004965103 -0.002672362 -0.000354104 0.006113098 -0.002816416 0.001205124 -0.003148581 -0.001348375 -0.004787589 -0.002203681 -0.007926333 0.009406087 0.007923295 -0.004524252 -0.003572523 -0.006315091 -0.005860830 0.001656850 -0.002779900 0.019243827 -0.070119589 0.026240848 -0.059159811 -0.034079261 0.040899815 0.007605194 0.000655102 0.005667238 0.007528888 -0.003261788 -0.005031992 0.000890796 0.000877444 -0.002099735 0.000392249 -0.000130720 -0.006135453 0.001282502 0.000847933 -0.000083563 -0.001164089 0.001791369 -0.001025591 0.001386339 -0.001652620 0.000545383 -0.000606936 -0.001121544 -0.000473744 0.000045288 -0.000076933 0.002625683 0.000049405 -0.000416043 -0.000827626 0.001352627 -0.000808435 -0.000663903 -0.000281869 0.000531242 0.001079965 -0.002766431 0.004463221 0.004705784 -0.002013904 -0.006124499 0.001225763 0.003888804 0.001776782 -0.001740501 -0.001154722 -0.005977745 0.003238491 -0.002620727 -0.000015478 -0.003632045 0.003247936 0.001719410 0.000783454 0.077129417 0.017713868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.449057224123 -578.449063850630 -0.000006626507 -578.449063432262 0.000000418368 -578.449063894785 -0.000000462523 -578.449063897027 -0.000000002242 -578.449063897248 -0.000000000221 -578.449063897342 -0.000000000094 -578.449063897351 -0.000000000009 -578.449063897 8 5.755202487356e+02 -3.047885150299e+03 1.043577301925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -18.780412 -18.780234 -9.998564 -9.996884 -9.935688 -9.924169 -9.922890 -9.906845 -9.904027 -9.903958 -9.899522 -9.896920 -9.895320 -0.981165 -0.962195 -0.797932 -0.739336 -0.700242 -0.674742 -0.633890 -0.625093 -0.579827 -0.553561 -0.525556 -0.494773 -0.457580 -0.447100 -0.423595 -0.417420 -0.405196 -0.399625 -0.388148 -0.382824 -0.370364 -0.367703 -0.360243 -0.344547 -0.336967 -0.334935 -0.332850 -0.323335 -0.317468 -0.307777 -0.304839 -0.287650 -0.273642 -0.268354 -0.247404 -0.192464 -0.132693 -0.019269 0.069125 0.077625 0.084482 0.094226 0.097234 0.100082 0.110038 0.117442 0.122840 0.129996 0.137406 0.142770 0.148250 0.154618 0.166571 0.169666 0.174349 0.176325 0.184027 0.190173 0.192742 0.204472 0.211731 0.217688 0.223848 0.225876 0.228698 0.249551 0.259206 0.264347 0.276650 0.284902 0.297550 0.306281 0.319239 0.320037 0.331954 0.347154 0.355503 0.374505 0.380123 0.396659 0.403834 0.409769 0.417322 0.425693 0.439087 0.441206 0.465355 0.475598 0.485204 0.498058 0.514492 0.527980 0.535731 0.546617 0.559491 0.562214 0.605307 0.659609 0.686687 0.702856 0.726032 0.757712 0.766364 0.803164 0.825134 0.846837 0.856827 0.864645 0.888121 0.927437 0.942467 0.952115 0.991716 0.994205 1.025492 1.033139 1.034886 1.057087 1.079436 1.108888 1.119317 1.125179 1.135176 1.149376 1.166355 1.186515 1.193167 1.255611 1.269352 1.303063 1.338429 1.389429 1.459309 1.487673 1.675571 1.701455 22.385062 22.498593 22.539235 22.589029 22.611092 22.625906 22.635948 22.667152 22.676251 22.687074 22.699749 41.523653 41.538317 29.116429 29.116523 15.954385 15.953900 15.958092 15.955923 15.958260 15.956256 15.957353 15.957702 15.958026 15.958160 15.956144 2.600690 2.775440 1.360609 1.371231 1.447645 1.406281 1.360027 1.561322 1.489892 1.448233 1.416560 1.297303 1.221424 1.277981 1.312841 1.121864 1.601879 1.139433 1.777729 1.258545 1.496566 1.418455 1.213242 1.230721 1.317155 1.373101 1.441511 1.557203 1.292184 1.482425 1.311910 1.163081 1.494355 1.393527 2.294129 2.276475 2.099384 2.112595 1.149004 1.142242 1.129753 1.102633 1.173810 1.102778 1.173856 1.151917 1.130728 1.611291 1.281732 1.244139 1.297447 1.249214 1.505068 1.170971 1.120600 1.475294 1.153020 1.395434 1.282957 1.449285 1.463488 1.409567 1.327189 1.511436 1.441510 1.525682 1.745274 1.480268 1.348486 1.648883 1.615096 1.562291 1.737080 1.394738 1.364896 1.813873 1.927735 1.820270 2.268161 1.994425 1.885887 2.487651 2.137916 2.335957 2.180828 2.285234 2.299389 2.394092 2.496439 2.268920 2.134292 2.029418 2.569569 2.790278 2.104316 1.917146 1.887488 1.866779 2.177325 1.978900 2.138635 2.435704 2.257600 2.343686 2.593010 2.655921 2.741708 2.527125 2.852944 2.918162 2.873137 2.994966 2.994950 3.003001 2.989388 3.012332 3.020571 2.672586 2.959770 2.619118 2.696418 2.648701 2.703142 2.638293 2.731371 2.768683 2.796974 2.768646 2.759529 2.780436 3.074353 2.785934 2.994058 3.055113 5.123720 5.189744 57.422294 57.419072 57.395894 57.407883 57.411584 57.396446 57.397309 57.371928 57.382914 57.391523 57.394427 105.844221 105.841242 5.755202487356D+02 PT1935.900S 2018-03-27T19:22:04.000+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 26 27 28 29 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 -0.094185 -0.091410 -0.149955 -0.231983 0.254526 -0.440560 -0.457764 -0.403251 -0.413516 -0.002651 -0.010752 -0.764425 -0.768211 0.240887 0.257731 0.221626 0.200042 0.232160 0.207707 0.192463 0.204933 0.216822 0.210959 0.226541 0.231138 0.241224 0.220093 0.232662 0.237149 0.00000 -9.92417 -9.92289 -9.90685 -9.90403 -9.90396 -9.89952 -9.89692 -9.89532 -0.98117 -0.96219 -0.79793 -0.73934 -0.70024 -0.67474 -0.63389 -0.62509 -0.57983 -0.55356 -0.52556 -0.49477 -0.45758 -0.44710 -0.42359 -0.41742 -0.40520 -0.39963 -0.38815 -0.38282 -0.37036 -0.36770 -0.36024 -0.34455 -0.33697 -0.33493 -0.33285 -0.32333 -0.31747 -0.30778 -0.30484 -0.28765 -0.27364 -0.26835 -0.24740 -0.19246 -0.13269 -0.01927 0.06912 0.07763 0.08448 0.09423 0.09723 0.10008 0.11004 0.11744 0.12284 0.13000 0.13741 0.14277 0.14825 0.15462 0.16657 0.16967 0.17435 0.17632 0.18403 0.19017 0.19274 0.20447 0.21173 0.21769 0.22385 0.22588 0.22870 0.24955 0.25921 0.26435 0.27665 0.28490 0.29755 0.30628 0.31924 0.32004 0.33195 0.34715 0.35550 0.37451 0.38012 0.39666 0.40383 0.40977 0.41732 0.42569 0.43909 0.44121 0.46536 0.47560 0.48520 0.49806 0.51449 0.52798 0.53573 0.54662 0.55949 0.56221 0.60531 0.65961 0.68669 0.70286 0.72603 0.75771 0.76636 0.80316 0.82513 0.84684 0.85683 0.86465 0.88812 0.92744 0.94247 0.95212 0.99172 0.99421 1.02549 1.03314 1.03489 1.05709 1.07944 1.10889 1.11932 1.12518 1.13518 1.14938 1.16635 1.18651 1.19317 1.25561 1.26935 1.30306 1.33843 1.38943 1.45931 1.48767 1.67557 1.70146 22.38506 22.49859 22.53924 22.58903 22.61109 22.62591 22.63595 22.66715 22.67625 22.68707 22.69975 41.52365 41.53832 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 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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 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 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 1.13258 0.85907 0.98543 0.85153 1.24602 1.05330 1.05486 0.39362 0.21667 0.34132 1.13257 0.85907 0.98560 0.85056 1.11478 1.26559 0.97394 0.28497 0.37601 0.28945 1.17435 0.81406 0.71571 0.62903 0.84743 0.86552 0.89020 0.00483 0.10178 0.11475 1.17428 0.81400 0.71842 0.62101 0.88354 0.86006 0.89498 0.07923 0.05917 0.11703 1.17436 0.81391 0.72183 0.52460 0.86173 0.85868 0.85939 -0.00780 0.00673 -0.04769 1.17428 0.81419 0.72025 0.65494 0.86853 0.91646 0.87487 0.06852 0.20984 0.14566 1.17428 0.81421 0.72168 0.65843 0.83973 0.93182 0.89033 0.08529 0.18752 0.14404 1.17429 0.81423 0.72101 0.64152 0.86223 0.87453 0.91933 0.09389 0.10538 0.18841 1.17429 0.81427 0.72237 0.63132 0.90942 0.86579 0.88306 0.18334 0.08640 0.13877 1.17469 0.81370 0.79174 0.39891 0.86183 0.83730 0.74299 0.13121 0.08013 0.14095 1.17470 0.81366 0.79199 0.41465 0.83196 0.89301 0.71404 0.10129 0.10947 0.13707 1.17426 0.81424 0.72405 0.71907 0.91076 0.92716 0.86221 0.21352 0.23471 0.15232 1.17423 0.81427 0.72297 0.72943 0.92209 0.88605 0.90549 0.21568 0.18245 0.20091 0.51734 0.24478 0.50764 0.23717 0.51607 0.26025 0.51300 0.28624 0.51060 0.25778 0.51390 0.28188 0.51302 0.29809 0.51432 0.28039 0.51312 0.26956 0.51485 0.27588 0.51303 0.26409 0.50925 0.26464 0.50896 0.25131 0.51004 0.27661 0.51270 0.24915 0.50769 0.25471 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 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 -0.134393 -0.132554 -0.157676 -0.221732 0.234268 -0.447540 -0.447342 -0.394820 -0.409026 0.026545 0.018167 -0.732307 -0.753565 0.237880 0.255190 0.223684 0.200766 0.231617 0.204222 0.188893 0.205288 0.217325 0.209273 0.222883 0.226116 0.239736 0.213346 0.238152 0.237602 0.00000 -6.98851013e-01 -1.73167756e+00 1.07280691e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7763 -4.4015 2.7268 5.4739 -80.4818 -87.2612 -77.4069 -3.8538 4.5889 4.4411 1.2349 -5.5446 4.3097 -3.8538 4.5889 4.4411 -9.2274 -9.1239 0.4664 0.8965 -2.6926 11.2720 -3.1832 4.3107 9.3897 4.8271 -1652.4306 -947.6186 -442.9918 2.1326 16.2284 26.5703 4.5123 -6.7710 -6.2191 -433.4184 -360.7926 -221.7111 10.1675 5.2148 5.7662 0 -578.4490639 4.241E-9 2.308E-5 0.9180891,-4.1222532,3.204164,-2.8652057,3.41172,3.3018338 C01 [X(C11H16O2)] -0.698851 -1.7316776 1.0728069 @ -0.000018261 0.000094575 -0.000035519 0.000055662 0.000043498 -0.000045049 0.000011403 0.000034662 -0.000008103 0.000014477 -0.000043973 0.000021089 -0.000022262 -0.000049131 0.000033215 0.000014916 -0.000023457 0.000020965 -0.000035265 0.000019031 0.000006119 -0.000020511 -0.000023176 -0.000015746 -0.000003545 0.000000852 -0.000006431 -0.000064627 -0.000049914 0.000059028 0.000025142 -0.000032934 0.000013699 -0.000001262 0.000018091 -0.000006406 0.000028037 0.000021504 -0.000026317 -0.000006590 -0.000001990 0.000002852 0.000001006 -0.000000734 -0.000008664 -0.000009055 0.000007816 -0.000004481 -0.000005520 0.000006331 -0.000005529 0.000003162 -0.000008849 -0.000006895 0.000003323 -0.000009961 -0.000010850 0.000013307 0.000002354 -0.000008332 -0.000000034 0.000002924 -0.000000357 0.000003007 -0.000007611 0.000004893 0.000001429 -0.000009405 0.000001311 0.000006754 -0.000001203 0.000001930 -0.000004691 0.000000117 0.000003289 -0.000009241 0.000004152 -0.000000956 0.000017231 0.000001124 -0.000000675 0.000008250 -0.000005322 0.000018884 -0.000006241 0.000010627 0.000003035 164.11649999999997 AuxInfo=1/0/N:12,13,9,8,7,6,4,3,10,11,5,1,2/E:(1,2)/CRV:9.3,10.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s1s4;s2s5s10;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000286357 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,9,8,7,6,4,3,10,11,5,1,2/E:(1,2)/CRV:9.3,10.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s1s4;s2s5s10;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20662.inp" -scrdir="/scratch/" chk=000286357-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 000286357 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 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 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 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 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| 0.000322 0.000081 0.023902 0.004354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.531119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.3385169001 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,9,8,7,6,4,3,10,11,5,1,2/E:(1,2)/CRV:9.3,10.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s1s4;s2s5s10;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997064 0.000000 3.618971 3.635275 0.000000 2.500181 3.688240 1.568491 0.000000 3.713700 2.502994 1.577126 2.484838 0.000000 4.110392 4.203715 1.551800 2.564938 2.607481 0.000000 3.036878 4.995433 2.649343 1.544345 3.919400 3.001673 0.000000 4.531701 5.445050 2.574348 2.962998 3.973061 1.545272 2.544586 0.000000 3.634794 5.379982 3.040710 2.568216 4.384264 2.540270 1.545303 1.544924 0.000000 1.251069 2.498350 2.427497 1.527853 2.509842 3.149093 2.596943 3.825901 3.284109 0.000000 2.501142 1.251041 2.432421 2.484124 1.539799 3.192441 3.861851 4.384998 4.343241 1.563009 0.000000 4.469390 3.244778 2.581598 3.143601 1.564141 3.950976 4.632353 5.153786 5.465189 3.333392 2.503590 0.000000 4.912152 2.988676 2.642777 3.886586 1.543862 2.992692 5.174447 4.528761 5.293071 3.805790 2.550547 2.522644 0.000000 4.559221 4.564229 1.107471 2.208450 2.216047 2.178626 3.046535 2.896668 3.549542 3.376839 3.377368 2.675414 3.102176 0.000000 2.980668 4.051807 2.185533 1.113561 2.794124 3.499846 2.161915 3.899873 3.497895 2.111278 2.907188 2.851316 4.309063 2.428782 0.000000 5.125524 4.722429 2.185931 3.521175 2.929552 1.105902 4.020782 2.191252 3.504445 4.105570 3.824723 4.196683 2.787466 2.460584 4.327204 0.000000 3.685344 3.639888 2.191121 2.885642 2.748685 1.111957 3.379019 2.167819 2.771586 2.907891 2.851892 4.270391 2.989452 3.092273 3.918460 1.776853 0.000000 2.730611 5.238756 3.565100 2.168909 4.615606 3.965809 1.106408 3.505609 2.191850 2.744593 4.236447 5.230299 5.953258 4.037758 2.548595 5.030884 4.139912 0.000000 4.041340 5.840754 3.019083 2.170658 4.410905 3.488461 1.108134 2.852845 2.176475 3.508001 4.643615 4.885832 5.659333 3.008635 2.386153 4.348565 4.124926 1.783832 0.000000 5.269094 6.166760 2.831960 3.299361 4.348388 2.186124 2.798772 1.110190 2.183515 4.471612 5.020316 5.287415 4.933275 2.714179 4.007505 2.538746 3.091419 3.833258 2.657556 0.000000 5.253235 6.067852 3.526366 3.996789 4.776999 2.183162 3.508502 1.106750 2.191223 4.663404 5.131245 6.071232 5.070866 3.868598 4.979840 2.499759 2.500853 4.354533 3.840602 1.780044 0.000000 3.144696 4.961770 3.421637 2.890481 4.481001 2.789453 2.183745 2.179756 1.108392 3.057031 4.108820 5.708194 5.306545 4.181271 3.915756 3.787552 2.558355 2.480526 3.089013 3.096904 2.522112 0.000000 4.466095 6.452735 4.055582 3.515215 5.461723 3.507051 2.180013 2.194197 1.106341 4.279536 5.429285 6.475701 6.359157 4.407219 4.310118 4.356602 3.776615 2.553032 2.462706 2.529777 2.524248 1.777582 0.000000 4.147635 3.600162 2.807872 2.825616 2.239256 4.327635 4.241113 5.293865 5.337015 3.125617 2.771366 1.104669 3.511703 2.851730 2.183085 4.776492 4.688773 4.688090 4.417509 5.371068 6.307736 5.637911 6.275760 0.000000 5.419331 4.241990 2.870461 3.720808 2.191139 4.160574 5.071999 5.310645 5.845766 4.228056 3.467700 1.105489 2.749890 2.548733 3.398647 4.178154 4.690539 5.802425 5.124025 5.244953 6.206932 6.242526 6.798597 1.787935 0.000000 4.877456 3.070704 3.541854 4.033389 2.205284 4.786974 5.565181 6.092049 6.374445 3.873285 2.760968 1.104266 2.752569 3.745867 3.741554 4.976113 4.926902 6.065023 5.905580 6.312349 6.953191 6.488538 7.417504 1.786505 1.792669 0.000000 5.798700 4.055736 2.939004 4.379400 2.191885 3.270792 5.582407 4.712367 5.692500 4.619979 3.511428 2.772283 1.105575 3.008999 4.704156 2.763227 3.567308 6.472505 5.878266 4.895095 5.235246 5.883119 6.694598 3.799917 2.537626 3.108652 0.000000 4.930795 3.163607 2.912891 4.135206 2.209921 2.680061 5.225246 4.192454 5.031281 3.945632 2.827313 3.507828 1.102843 3.540253 4.793832 2.396107 2.401463 6.007004 5.817420 4.764618 4.523914 4.906282 6.071990 4.400318 3.781168 3.770357 1.790977 0.000000 5.275533 2.789198 3.579429 4.625140 2.180172 4.032041 6.015035 5.572075 6.222978 4.275538 2.792369 2.737872 1.104187 4.054364 4.929770 3.866238 3.870832 6.688314 6.550649 6.016842 6.101085 6.134507 7.311691 3.765195 3.078346 2.504113 1.793686 1.778559 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,9,8,7,6,4,3,10,11,5,1,2/E:(1,2)/CRV:9.3,10.3,12.1,13.1/rA:29O1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s1s4;s2s5s10;s5;s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1530588 0.7174957 0.5686957 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= 6105 NPrTT= 30702 LenC2= 5881 LenP2D= 20578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.116573433471 -578.221453490226 -0.104880056755 -578.308492330537 -0.087038840311 -577.702499998066 0.605992332471 -578.399479944835 -0.696979946769 -578.443544328604 -0.044064383769 -578.448946570694 -0.005402242090 -578.449014364029 -0.000067793335 -578.449019034677 -0.000004670648 -578.449019874286 -0.000000839608 -578.449084392352 -0.000064518066 -578.449084572332 -0.000000179980 -578.449084462338 0.000000109994 -578.449084638854 -0.000000176516 -578.449084643959 -0.000000005105 -578.449084643983 -0.000000000024 -578.449084644065 -0.000000000082 -578.449084644058 0.000000000007 -578.449084644 18 5.755201926957e+02 -3.047885016751e+03 1.043577222511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339976. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 1.37D+02 3.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 4.65D+01 1.66D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 3.80D-02 1.88D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 3.63D-05 6.62D-04. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 2.60D-09 3.92D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 1.60D-13 3.11D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 1.86D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.475 -2.915 114.215 -2.673 -3.239 100.649 197.244 -2.751 205.281 -15.131 -24.484 181.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.400S 2018-03-27T19:29:15.000+02:00 -18.78041 -18.78023 -9.99857 -9.99688 -9.93569 -9.92417 -9.92289 -9.90685 -9.90403 -9.90396 -9.89952 -9.89692 -9.89532 -0.98117 -0.96220 -0.79794 -0.73934 -0.70024 -0.67474 -0.63389 -0.62510 -0.57983 -0.55356 -0.52556 -0.49477 -0.45759 -0.44710 -0.42359 -0.41742 -0.40520 -0.39963 -0.38815 -0.38282 -0.37036 -0.36770 -0.36025 -0.34455 -0.33697 -0.33494 -0.33285 -0.32333 -0.31747 -0.30778 -0.30484 -0.28765 -0.27364 -0.26835 -0.24740 -0.19247 -0.13269 -0.01927 0.06912 0.07762 0.08448 0.09422 0.09723 0.10008 0.11004 0.11744 0.12284 0.13000 0.13740 0.14277 0.14825 0.15462 0.16658 0.16966 0.17435 0.17633 0.18403 0.19017 0.19274 0.20447 0.21173 0.21769 0.22385 0.22588 0.22870 0.24955 0.25920 0.26435 0.27665 0.28490 0.29755 0.30628 0.31924 0.32004 0.33197 0.34715 0.35550 0.37450 0.38013 0.39666 0.40384 0.40976 0.41732 0.42569 0.43909 0.44121 0.46536 0.47560 0.48520 0.49807 0.51451 0.52798 0.53572 0.54661 0.55949 0.56225 0.60531 0.65962 0.68668 0.70285 0.72604 0.75771 0.76634 0.80315 0.82512 0.84683 0.85682 0.86464 0.88812 0.92743 0.94246 0.95211 0.99171 0.99420 1.02549 1.03313 1.03488 1.05708 1.07944 1.10888 1.11932 1.12518 1.13517 1.14937 1.16635 1.18653 1.19317 1.25561 1.26935 1.30306 1.33843 1.38943 1.45930 1.48768 1.67557 1.70148 22.38506 22.49859 22.53923 22.58903 22.61109 22.62591 22.63595 22.66715 22.67625 22.68707 22.69975 41.52365 41.53832 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 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 -0.134383 -0.132582 -0.157472 -0.221895 0.234357 -0.447610 -0.447382 -0.394615 -0.409145 0.026653 0.018139 -0.732347 -0.753767 0.237801 0.255211 0.223670 0.200756 0.231642 0.204271 0.188859 0.205268 0.217338 0.209279 0.222890 0.226117 0.239737 0.213390 0.238189 0.237632 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 -0.134383 -0.132582 0.080329 0.033315 0.234357 -0.023183 -0.011468 -0.000488 0.017472 0.026653 0.018139 -0.043604 -0.064556 0.00000 -5.68275689e-01 -1.75298825e+00 1.11439885e+00 1.28474995e+02 -2.91468216e+00 1.14215266e+02 -2.67302142e+00 -3.23892709e+00 1.00648857e+02 -5.8488 0.0007 0.0008 0.0009 13.0508 14.5116 57.0013 92.6461 136.7406 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 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 56.9925 92.6429 136.7341 171.3172 188.6412 211.4073 229.4542 244.0545 282.8513 305.2885 321.8002 337.4233 371.0943 402.2543 405.3408 457.0661 520.6066 535.0320 602.4888 630.3873 663.9745 774.1522 787.7575 822.9976 844.3910 868.3934 903.7600 910.3771 934.5154 949.7159 969.6976 986.2915 1003.5079 1031.6166 1063.7933 1066.2676 1078.5754 1110.4323 1118.5562 1145.9842 1175.8564 1201.3066 1214.2537 1222.8762 1258.3686 1273.5781 1280.2064 1299.3775 1316.5124 1337.7416 1342.2620 1346.7387 1354.4956 1373.6937 1393.6446 1458.4983 1459.3311 1460.0601 1467.8848 1470.3910 1475.0215 1476.6675 1493.2612 1640.2359 1665.3431 2934.2071 2948.8964 2967.6327 2980.1850 2981.5625 2983.4758 2987.3612 2997.9851 3034.8295 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