Gaussian 09 GINC-KIMIK2075 CBGUSER 000074407 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25571.inp" -scrdir="/scratch/" chk=000074407.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074407 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 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 15.9949146 15.9949146 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 0 0 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 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 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 9 11 8 9 6 7 16 17 8 18 19 9 20 21 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 35 1.3662 1.4312 1.3661 1.4314 1.2234 1.2234 1.5272 1.5273 1.0975 1.0977 1.5117 1.0957 1.0959 1.5117 1.0959 1.0957 1.5211 1.0964 1.0963 1.521 1.0963 1.0964 1.518 1.0965 1.0965 1.5182 1.0965 1.0967 1.0947 1.0946 1.0944 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 1 1 3 2 2 4 1 1 1 12 12 22 2 2 2 13 13 24 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 30 30 31 13 13 13 33 33 34 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 3 6 6 4 7 7 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.5007 115.4944 111.3759 109.8726 109.6764 109.8536 109.7162 106.2129 112.0024 109.7342 109.6776 108.2511 108.0544 109.0572 112.0042 109.7668 109.6482 108.019 108.2773 109.0615 125.9002 108.8722 125.2276 125.9032 108.8696 125.2271 108.8598 109.2741 109.2089 110.1139 110.1156 109.2488 108.8574 109.267 109.207 110.1234 110.124 109.242 111.8409 109.5898 109.5948 109.8829 109.8325 105.927 111.8399 109.5913 109.5929 109.8789 109.8319 105.9333 111.0014 111.0039 110.2796 108.3067 108.0739 108.0681 110.9972 111.0076 110.2799 108.3071 108.0747 108.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 11 11 9 9 9 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 5 5 20 20 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 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 10 10 10 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 6 12 22 23 4 7 13 24 25 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 3 1 3 1 3 2 4 2 4 2 4 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 0.0029 -179.9463 179.9985 -59.7082 59.7423 0.0049 -179.9332 179.9973 -59.7036 59.7333 -178.1917 61.5557 -58.225 59.8516 -60.401 179.8183 -56.5429 -176.7955 63.4238 178.1974 58.2139 -61.5741 -59.8349 -179.8184 60.3936 56.5717 -63.4118 176.8002 178.9494 -1.0002 -59.9377 120.1127 58.0387 -121.9109 178.9483 -0.9904 -60.0523 120.009 57.9242 -122.0145 -179.3843 58.5056 -57.3348 60.8424 -61.2677 -177.1081 -59.6898 178.2002 62.3597 -179.3888 58.5058 -57.3419 60.8423 -61.263 -177.1108 -59.6929 178.2017 62.354 -60.2291 60.2878 -179.9734 61.7129 -177.7702 -58.0314 177.8577 -61.6253 58.1134 -60.2286 60.2884 -179.9713 61.7118 -177.7712 -58.0309 177.8617 -61.6213 58.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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= 8515 NPrTT= 42570 LenC2= 6647 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00130 0.00181 0.00280 0.00315 0.00423 0.00513 0.00539 0.00602 0.01167 0.01881 0.02197 0.02828 0.03676 0.03791 0.03798 0.03975 0.04082 0.04491 0.04533 0.04968 0.04984 0.05088 0.05305 0.05377 0.05409 0.05568 0.05572 0.05584 0.05635 0.05640 0.06409 0.07540 0.08158 0.08180 0.08400 0.09511 0.10475 0.11037 0.11436 0.12054 0.12061 0.13148 0.13231 0.13497 0.13610 0.15869 0.15973 0.16001 0.16010 0.16057 0.16082 0.17625 0.19817 0.21827 0.21889 0.21982 0.22004 0.22383 0.22639 0.24586 0.24950 0.24999 0.25331 0.26426 0.29492 0.29777 0.30113 0.30259 0.30538 0.30632 0.31182 0.33017 0.33719 0.33814 0.33965 0.33989 0.34052 0.34070 0.34073 0.34089 0.34125 0.34142 0.34149 0.34168 0.34180 0.34275 0.34279 0.34282 0.34302 0.34343 0.34738 0.35482 0.39189 0.40706 0.49661 0.51828 0.71346 0.93243 RFO step: Lambda=-1.72553909D-08. 1 2 3 0.00339044 0.00000478 0.00000000 0.00000213 0.00000005 0.00000005 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 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 2.64171 2.82586 2.64158 2.82597 2.36703 2.36711 2.91481 2.91528 2.08755 2.08750 2.87450 2.09797 2.08750 2.87442 2.09796 2.08729 2.88960 2.09040 2.08984 2.88958 2.09040 2.08980 2.92004 2.09016 2.09005 2.91997 2.09020 2.09003 2.09014 2.09011 2.08670 2.09016 2.09016 2.08670 2.02709 2.02694 1.94247 1.90734 1.92477 1.92482 1.90712 1.85538 1.96425 1.91999 1.95221 1.86719 1.89996 1.85513 1.96359 1.91899 1.95240 1.86711 1.90067 1.85606 2.14671 1.93138 2.20488 2.14664 1.93204 2.20430 1.86939 1.89397 1.89324 1.95960 1.95962 1.88608 1.86940 1.89365 1.89344 1.95936 1.96001 1.88604 1.94182 1.90469 1.90395 1.92264 1.92296 1.86606 1.94188 1.90446 1.90412 1.92258 1.92308 1.86600 1.94327 1.94355 1.93290 1.88089 1.88034 1.88017 1.94322 1.94375 1.93291 1.88081 1.88034 1.88008 -0.02271 3.09779 3.13986 -1.02407 1.02099 -0.02310 3.09744 3.13259 -1.03180 1.01315 2.98976 0.90951 -1.14795 0.85969 -1.22055 3.00517 -1.17384 3.02910 0.97164 2.98732 0.90828 -1.14981 -1.17597 3.02819 0.97010 0.85746 -1.22157 3.00352 2.68020 -0.48335 -1.49222 1.62741 0.50572 -2.65784 2.66494 -0.49856 -1.50918 1.61050 0.49014 -2.67336 3.14117 1.01606 -1.01699 1.06381 -1.06130 -3.09435 -1.06553 3.09254 1.05948 3.13684 1.01191 -1.02103 1.06001 -1.06492 -3.09785 -1.06940 3.08886 1.05592 -1.05069 1.04897 3.14072 1.06395 -3.11957 -1.02783 3.11857 -1.06495 1.02679 -1.04932 1.05034 -3.14107 1.06503 -3.11849 -1.02672 3.11960 -1.06392 1.02785 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00015 0.00001 -0.00003 -0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00009 -0.00006 0.00004 0.00000 -0.00002 0.00014 0.00002 -0.00022 0.00003 -0.00001 0.00009 0.00009 0.00004 -0.00010 -0.00003 0.00004 0.00004 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00002 -0.00003 -0.00006 0.00005 -0.00005 0.00010 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00012 -0.00004 0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00008 -0.00009 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00001 -0.00126 -0.00138 -0.00140 0.00003 -0.00009 -0.00044 -0.00050 -0.00055 0.00036 0.00051 0.00052 0.00046 0.00061 0.00062 0.00030 0.00046 0.00046 0.00017 0.00015 0.00022 0.00002 0.00001 0.00008 0.00019 0.00018 0.00024 -0.00162 -0.00168 -0.00188 -0.00195 -0.00174 -0.00181 -0.00013 -0.00026 -0.00020 -0.00033 -0.00015 -0.00027 0.00018 0.00019 0.00020 0.00029 0.00030 0.00032 0.00028 0.00029 0.00030 -0.00062 -0.00063 -0.00060 -0.00055 -0.00056 -0.00053 -0.00057 -0.00058 -0.00055 0.00080 0.00081 0.00084 0.00077 0.00078 0.00081 0.00080 0.00081 0.00084 0.00041 0.00043 0.00044 0.00036 0.00038 0.00039 0.00039 0.00041 0.00042 0.00006 -0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00009 0.00001 0.00002 0.00003 0.00006 -0.00002 0.00007 0.00006 0.00000 0.00004 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00005 0.00001 0.00001 0.00004 -0.00003 -0.00009 -0.00006 -0.00005 0.00012 -0.00007 0.00003 0.00003 0.00003 -0.00001 0.00015 -0.00011 -0.00001 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00006 0.00003 0.00000 0.00001 -0.00005 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00006 -0.00003 0.00002 0.00000 -0.00006 0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00007 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00017 0.00007 -0.00038 -0.00042 -0.00042 -0.00012 -0.00014 0.00061 0.00059 0.00060 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-0.00027 -0.00025 -0.00027 2.64177 2.82584 2.64165 2.82599 2.36703 2.36712 2.91484 2.91522 2.08754 2.08750 2.87438 2.09804 2.08745 2.87436 2.09801 2.08729 2.88964 2.09042 2.08983 2.88961 2.09042 2.08977 2.92001 2.09015 2.09004 2.91992 2.09020 2.09003 2.09015 2.09010 2.08671 2.09015 2.09017 2.08671 2.02705 2.02696 1.94243 1.90729 1.92482 1.92486 1.90707 1.85544 1.96421 1.91973 1.95236 1.86711 1.90007 1.85525 1.96366 1.91888 1.95251 1.86704 1.90069 1.85602 2.14669 1.93148 2.20480 2.14661 1.93203 2.20433 1.86939 1.89392 1.89330 1.95950 1.95974 1.88605 1.86933 1.89364 1.89346 1.95932 1.96013 1.88601 1.94182 1.90464 1.90395 1.92269 1.92293 1.86610 1.94196 1.90431 1.90413 1.92265 1.92305 1.86602 1.94328 1.94351 1.93291 1.88091 1.88033 1.88018 1.94325 1.94377 1.93290 1.88080 1.88033 1.88005 -0.02280 3.09787 3.13822 -1.02586 1.01917 -0.02319 3.09721 3.13277 -1.03171 1.01320 2.99060 0.91067 -1.14686 0.86055 -1.21938 3.00627 -1.17305 3.03021 0.97267 2.98818 0.90926 -1.14878 -1.17517 3.02911 0.97107 0.85832 -1.22059 3.00455 2.67675 -0.48663 -1.49609 1.62373 0.50200 -2.66137 2.66530 -0.49835 -1.50896 1.61057 0.49029 -2.67336 3.14126 1.01612 -1.01695 1.06402 -1.06112 -3.09419 -1.06530 3.09274 1.05968 3.13604 1.01108 -1.02180 1.05929 -1.06567 -3.09855 -1.07014 3.08809 1.05520 -1.04999 1.04967 3.14141 1.06462 -3.11890 -1.02717 3.11930 -1.06422 1.02752 -1.04955 1.05013 -3.14130 1.06471 -3.11879 -1.02704 3.11933 -1.06417 1.02758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.013240 0.003390 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.121499e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 9 11 8 9 6 7 16 17 8 18 19 9 20 21 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 35 1.3979 1.4954 1.3979 1.4954 1.2526 1.2526 1.5424 1.5427 1.1047 1.1047 1.5211 1.1102 1.1047 1.5211 1.1102 1.1045 1.5291 1.1062 1.1059 1.5291 1.1062 1.1059 1.5452 1.1061 1.106 1.5452 1.1061 1.106 1.1061 1.106 1.1042 1.1061 1.1061 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 1 1 3 2 2 4 1 1 1 12 12 22 2 2 2 13 13 24 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 30 30 31 13 13 13 33 33 34 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 3 6 6 4 7 7 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.1438 116.1349 111.2953 109.2827 110.2814 110.2841 109.27 106.3057 112.5434 110.0075 111.8532 106.9823 108.8595 106.2912 112.5056 109.95 111.8641 106.9775 108.9003 106.3446 122.9973 110.6598 126.3305 122.9933 110.6975 126.2969 107.1082 108.5166 108.4748 112.2769 112.2782 108.0643 107.1087 108.4979 108.4863 112.2631 112.3001 108.0624 111.2582 109.1309 109.0886 110.1593 110.1776 106.9176 111.2615 109.1177 109.0982 110.156 110.1846 106.9137 111.3411 111.3574 110.7469 107.7673 107.7355 107.7256 111.3385 111.3689 110.7475 107.7625 107.7354 107.7204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 11 11 9 9 9 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 5 5 20 20 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 10 10 10 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 6 12 22 23 4 7 13 24 25 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 3 1 3 1 3 2 4 2 4 2 4 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -1.3009 177.4902 179.9008 -58.6747 58.4984 -1.3238 177.4702 179.4845 -59.1178 58.0491 171.3005 52.111 -65.7728 49.2568 -69.9326 172.1835 -67.2558 173.5547 55.6708 171.1605 52.0407 -65.8791 -67.3779 173.5023 55.5825 49.1289 -69.9909 172.0893 153.5644 -27.6941 -85.4977 93.2438 28.9755 -152.283 152.6896 -28.5655 -86.4699 92.275 28.0831 -153.172 179.976 58.216 -58.2695 60.952 -60.808 -177.2935 -61.0506 177.1894 60.704 179.7275 57.9782 -58.5006 60.7341 -61.0152 -177.494 -61.272 176.9788 60.5 -60.2002 60.1017 179.9499 60.9598 -178.7383 -58.8901 178.6808 -61.0173 58.8309 -60.1218 60.18 -179.9703 61.0216 -178.6765 -58.8269 178.7401 -60.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207204 0.000000 2.307219 6.489210 0.000000 6.487994 2.307142 5.103527 0.000000 3.703556 3.703500 2.820542 2.820610 0.000000 2.342598 4.865417 2.432132 4.334694 1.527238 0.000000 4.865090 2.342487 4.335033 2.432137 1.527284 2.522973 0.000000 1.366213 6.178876 1.223363 5.215764 2.519426 1.511678 3.872428 0.000000 6.178324 1.366101 5.216360 1.223355 2.519505 3.872452 1.511695 5.037945 0.000000 1.431229 8.506485 2.716447 7.559956 4.882744 3.676687 6.174835 2.366138 7.398773 0.000000 8.506452 1.431354 7.561338 2.716321 4.882757 6.175222 3.676675 7.399388 2.366070 9.755716 0.000000 2.401976 9.582640 4.212449 8.869155 6.102688 4.726699 7.243119 3.667150 8.578740 1.521064 10.899571 0.000000 9.583082 2.401969 8.870946 4.212233 6.102615 7.243706 4.726597 8.579753 3.666978 10.900149 1.520976 11.941116 0.000000 3.759158 10.961596 5.145753 10.076172 7.384915 6.099706 8.620680 4.877275 9.893923 2.517175 12.241364 1.518046 13.340914 0.000000 10.962393 3.759315 10.078385 5.145641 7.384970 8.621509 6.099745 9.895286 4.877241 12.242371 2.517206 13.341316 1.518191 14.712257 0.000000 4.020823 4.009840 2.770812 2.781598 1.097467 2.162499 2.162297 2.767840 2.767503 5.050614 5.040235 6.351735 6.335691 7.545156 7.526659 0.000000 3.990455 4.001462 2.734786 2.724792 1.097670 2.160151 2.160698 2.739093 2.740020 5.011637 5.022194 6.314530 6.330371 7.499716 7.518190 1.755565 0.000000 2.584844 5.019417 3.111465 4.786396 2.159449 1.095742 2.776821 2.126814 4.186015 3.939207 6.371168 4.797095 7.323223 6.218469 8.738693 2.496325 3.065812 0.000000 2.567036 4.983719 3.118186 4.745559 2.158815 1.095860 2.749306 2.124358 4.148330 3.924440 6.331526 4.775382 7.286700 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85931 0.94880 0.87831 0.99668 1.19666 1.26302 0.12113 0.37631 0.45703 1.13232 0.85931 0.94881 0.87831 0.99661 1.19673 1.26301 0.12104 0.37637 0.45705 1.13248 0.85920 0.97576 0.84211 1.31690 1.07064 1.01096 0.43411 0.19735 0.36946 1.13248 0.85920 0.97576 0.84211 1.31695 1.07056 1.01101 0.43418 0.19754 0.36921 1.17423 0.81428 0.72327 0.60405 0.84135 0.89449 0.94827 0.04372 0.07791 0.25114 1.17419 0.81413 0.72528 0.63822 0.86562 0.90557 0.93700 0.08418 0.15873 0.21494 1.17419 0.81413 0.72528 0.63826 0.86568 0.90556 0.93693 0.08429 0.15878 0.21482 1.17457 0.81394 0.80474 0.21868 0.87436 0.86938 0.72536 0.05030 0.07638 0.17155 1.17457 0.81394 0.80474 0.21862 0.87435 0.86924 0.72558 0.05024 0.07647 0.17152 1.17433 0.81420 0.74931 0.58384 0.73569 0.90286 0.98160 -0.00466 0.10050 0.19793 1.17433 0.81419 0.74931 0.58387 0.73570 0.90291 0.98151 -0.00467 0.10058 0.19787 1.17423 0.81426 0.72626 0.59290 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0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.316952 0.000000 2.330314 6.509865 0.000000 6.515257 2.330247 5.513482 0.000000 3.723860 3.720533 2.941165 2.943333 0.000000 2.401770 4.930100 2.477969 4.417086 1.542450 0.000000 4.931203 2.402228 4.417648 2.477605 1.542697 2.547044 0.000000 1.397932 6.211010 1.252576 5.380831 2.547937 1.521119 3.904605 0.000000 6.213566 1.397866 5.379057 1.252618 2.547548 3.903957 1.521079 5.094389 0.000000 1.495381 8.645139 2.754625 7.690244 4.966861 3.791000 6.297480 2.456132 7.501775 0.000000 8.646070 1.495442 7.683803 2.754340 4.963848 6.296164 3.791283 7.499086 2.456009 9.930668 0.000000 2.433038 9.732757 4.249492 8.844125 6.138623 4.818259 7.337259 3.733393 8.614425 1.529111 11.057528 0.000000 9.731157 2.433084 8.832869 4.249134 6.133153 7.335398 4.818984 8.608759 3.733282 11.053421 1.529097 12.148768 0.000000 3.824920 11.126257 5.216194 10.132842 7.465862 6.223838 8.749511 4.982753 9.977953 2.537568 12.421767 1.545219 13.542687 0.000000 11.125657 3.824961 10.122568 5.215852 7.461309 8.747772 6.224338 9.973087 4.982637 12.419052 2.537577 13.544752 1.545181 14.918349 0.000000 4.069961 3.921746 2.640995 3.176118 1.104684 2.173671 2.186743 2.711268 2.866656 5.110376 5.064543 6.441729 6.202401 7.646709 7.483080 0.000000 3.929981 4.067554 3.167271 2.639215 1.104659 2.186472 2.173706 2.866094 2.709591 5.071371 5.107408 6.217080 6.438277 7.494743 7.643200 1.768000 0.000000 2.844176 4.973312 2.993638 4.958380 2.187117 1.110198 2.734167 2.129044 4.204667 4.184346 6.423112 5.131341 7.270627 6.532278 8.751050 2.580667 3.102270 0.000000 2.456607 5.239414 3.293101 4.704411 2.206329 1.104658 2.868352 2.149510 4.216964 3.936701 6.594132 4.670056 7.632555 6.164644 9.039009 3.103523 2.527066 1.772247 0.000000 4.973165 2.852847 4.955920 2.987154 2.186590 2.732780 1.110191 4.203202 2.128940 6.422704 4.190712 7.271911 5.144553 8.751623 6.542332 3.101934 2.580261 2.951333 2.607231 0.000000 5.237861 2.453874 4.710012 3.295523 2.206600 2.869384 1.104547 4.219039 2.149919 6.593552 3.935123 7.628203 4.666041 9.036118 6.161880 2.526924 3.103484 2.609986 3.327798 1.772772 0.000000 2.123794 8.846264 2.710215 8.037410 5.239409 4.101136 6.565172 2.714960 7.780017 1.106194 10.145822 2.200973 11.201503 2.825552 12.580582 5.181822 5.504373 4.281214 4.476906 6.826411 6.710996 0.000000 2.123033 8.759843 2.691452 7.532786 5.039959 4.126682 6.481426 2.712902 7.524932 1.105897 9.945931 2.200761 11.166874 2.826224 12.458744 5.123896 4.934057 4.730516 4.306860 6.664795 6.912985 1.790348 0.000000 8.855426 2.123604 8.039448 2.715793 5.243722 6.568469 4.102609 7.784833 2.717735 10.155645 1.106193 11.216546 2.200788 12.594845 2.823638 5.507654 5.189041 6.828711 6.714279 4.284927 4.473483 10.482206 10.116552 0.000000 8.754916 2.123216 7.521111 2.685100 5.031825 6.475681 4.125100 7.516945 2.709695 9.939764 1.105873 11.164618 2.201002 12.454808 2.828333 4.924671 5.110782 6.664650 6.907016 4.731848 4.309703 10.100603 9.867300 1.790306 0.000000 2.645228 9.742760 4.645029 9.109244 6.302416 4.850658 7.352116 3.972260 8.731046 2.161046 11.133261 1.106063 12.119557 2.188402 13.566975 6.642174 6.542343 4.941363 4.664296 7.231765 7.511203 2.537084 3.100873 11.338712 11.316960 0.000000 2.645005 9.665400 4.633733 8.670837 6.139106 4.872595 7.278499 3.970904 8.506614 2.160460 10.953149 1.106009 12.088260 2.188595 13.455321 6.597402 6.074166 5.333105 4.503428 7.081326 7.691410 3.100715 2.535604 11.004550 11.110981 1.777243 0.000000 9.743663 2.643078 9.099993 4.647218 6.298816 7.351449 4.850399 8.727350 3.972466 11.131963 2.160881 12.122591 1.106086 13.568241 2.188343 6.527806 6.644699 7.227884 7.518979 4.956675 4.653298 11.326473 11.322041 2.538010 3.100857 12.021174 12.017659 0.000000 9.658623 2.647120 8.653651 4.630770 6.129564 7.274925 4.874600 8.496311 3.970417 10.942165 2.160563 12.080508 1.105996 13.444751 2.188641 6.052274 6.587774 7.080806 7.695868 5.350252 4.503980 10.982490 11.106198 3.100721 2.534734 12.006951 12.119769 1.777206 0.000000 4.170711 11.374430 5.268491 10.485981 7.733716 6.495348 9.030050 5.189226 10.277493 2.809565 12.687301 2.203409 13.758259 1.106056 15.148837 7.781260 7.874708 6.673359 6.593765 9.133572 9.209542 2.646309 3.195275 12.950293 12.677346 2.554367 3.114932 13.820852 13.572989 0.000000 4.170744 11.308082 5.258307 10.105478 7.600619 6.512044 8.970112 5.188233 10.086655 2.809025 12.528858 2.203600 13.730755 1.106037 15.048563 7.742876 7.488234 6.970215 6.480685 9.014603 9.358124 3.193163 2.646602 12.657345 12.492900 3.114947 2.555216 13.818059 13.673611 1.786977 0.000000 4.623679 11.925461 6.234726 10.975740 8.317623 7.012661 9.529420 5.883941 10.794288 3.499190 13.242198 2.194519 14.342721 1.104237 15.735494 8.581327 8.340196 7.286446 6.826698 9.433635 9.812931 3.837486 3.837529 13.377987 13.333475 2.531318 2.531195 14.306456 14.270738 1.785161 1.785033 0.000000 11.377687 4.169016 10.480044 5.269719 7.731941 9.029234 6.494405 10.275937 5.188830 12.689927 2.808929 13.766550 2.203347 15.155773 1.106062 7.868157 7.782452 9.131976 9.211868 6.679382 6.587561 12.941482 12.686719 2.643463 3.197242 13.825768 13.589839 2.554652 3.114946 15.461323 15.249775 15.943586 0.000000 11.305911 4.172721 10.094160 5.256612 7.595308 8.968011 6.513854 10.080747 5.188589 12.524246 2.809854 13.730688 2.203733 15.046122 1.106065 7.477526 7.735096 9.016578 9.358898 6.979230 6.483479 12.641220 12.494871 3.191492 2.649865 13.814653 13.682116 3.115026 2.555089 15.240326 15.119752 15.912768 1.786950 0.000000 11.923487 4.623698 10.963223 6.234358 8.311994 9.527436 7.013320 10.787989 5.883815 13.237258 3.499190 14.342361 2.194491 15.732694 1.104235 8.325062 8.577622 9.432242 9.817629 7.299308 6.822926 13.361029 13.335297 3.835681 3.839520 14.302625 14.279224 2.530851 2.531652 15.933456 15.912545 16.536484 1.785164 1.784995 0.000000 3.1200969 0.1171266 0.1160750 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= 176 176 176 176 176 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 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 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 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 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= 8515 NPrTT= 42570 LenC2= 6592 LenP2D= 20886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 176 176 176 176 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.712719319334 -730.851915712791 -0.139196393457 -730.951322002922 -0.099406290131 -730.314192437817 0.637129565105 -731.093764606308 -0.779572168490 -731.144386135220 -0.050621528913 -731.146615856112 -0.002229720892 -731.146681579761 -0.000065723649 -731.146688429797 -0.000006850037 -731.146845416371 -0.000156986574 -731.146845479246 -0.000000062875 -731.146845515569 -0.000000036323 -731.146845586105 -0.000000070536 -731.146845591875 -0.000000005770 -731.146845591923 -0.000000000048 -731.146845591945 -0.000000000022 -731.146845591963 -0.000000000018 -731.146845592 17 7.286271338054e+02 -3.616758171096e+03 1.202999508809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70797382e-04 -1.32746435e+00 1.33020875e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 0.003696270 -0.018579270 0.000295118 -0.003571465 -0.018571099 0.000571336 -0.009409078 0.041333852 -0.000407253 0.009392976 0.041327820 -0.001692460 -0.000006740 0.002974146 -0.000863659 0.006284724 0.006709258 -0.000113390 -0.006306064 0.006771710 0.000359645 0.027801515 -0.031661926 0.001038385 -0.027852472 -0.031621737 0.002030502 -0.027730852 0.004328557 -0.000626507 0.027652405 0.004345189 -0.000500810 0.006255007 -0.006222409 0.000185557 -0.006161256 -0.006228211 0.000396955 -0.004177914 0.001148905 -0.000008624 0.004122342 0.001091907 -0.000156208 0.000002367 0.003865790 0.002539182 0.000029451 0.003835950 -0.002365118 -0.001925204 -0.007955148 0.002978086 -0.001721345 -0.007980303 -0.002668455 0.001526353 -0.007965473 -0.002814578 0.002102242 -0.007988954 0.002835450 -0.000663927 0.006969677 0.003669810 -0.000575915 0.006964404 -0.003827105 0.000564238 0.006837431 -0.003995099 0.000677045 0.007057235 0.003494172 0.001696588 -0.003200779 0.005950204 0.002112561 -0.003292873 -0.005791385 -0.001909030 -0.003465408 -0.005770715 -0.001883618 -0.003003367 0.005906910 -0.002610542 0.004771849 0.005151621 -0.002288454 0.004629223 -0.005463166 -0.005563289 -0.003324897 -0.000087668 0.002429866 0.004574240 -0.005453787 0.002466629 0.004833663 0.005178235 0.005544588 -0.003308951 0.000024819 0.041333852 0.010192795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.159829714128 -731.159970223601 -0.000140509473 -731.159970476392 -0.000000252791 -731.160028325405 -0.000057849014 -731.160023871525 0.000004453880 -731.160028593256 -0.000004721731 -731.160028789701 -0.000000196445 -731.160028801227 -0.000000011525 -731.160028801342 -0.000000000116 -731.160028801362 -0.000000000020 -731.160028801384 -0.000000000022 -731.160028801 11 7.276124446920e+02 -3.584782877575e+03 1.187755957455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85925 0.95305 0.89814 0.97557 1.20026 1.23440 0.15784 0.41121 0.44698 1.13243 0.85925 0.95313 0.89803 0.97586 1.20350 1.23075 0.15834 0.41453 0.44328 1.13254 0.85916 0.97701 0.85506 1.30956 1.04310 1.02333 0.44991 0.24677 0.34209 1.13254 0.85916 0.97700 0.85498 1.30923 1.04141 1.02538 0.44985 0.25470 0.33445 1.17426 0.81431 0.72334 0.61876 0.82870 0.88733 0.95119 0.04930 0.10010 0.23027 1.17424 0.81417 0.72463 0.65831 0.85934 0.89575 0.93274 0.07854 0.15568 0.21437 1.17424 0.81417 0.72464 0.65853 0.85924 0.89586 0.93273 0.07851 0.15542 0.21421 1.17468 0.81393 0.80710 0.25160 0.85332 0.82927 0.74134 0.04399 0.08583 0.15170 1.17468 0.81393 0.80712 0.25166 0.85365 0.82272 0.74758 0.04401 0.09080 0.14639 1.17445 0.81418 0.75035 0.60749 0.71574 0.90076 0.95687 0.00870 0.12498 0.17609 1.17445 0.81418 0.75035 0.60751 0.71527 0.90505 0.95305 0.00872 0.13051 0.17056 1.17427 0.81428 0.72562 0.60823 0.85012 0.89603 0.92078 0.05305 0.15130 0.18701 1.17427 0.81428 0.72561 0.60823 0.85031 0.89909 0.91756 0.05324 0.15542 0.18268 1.17425 0.81441 0.72407 0.68545 0.87197 0.91200 0.91978 0.15149 0.20785 0.21733 1.17425 0.81441 0.72407 0.68544 0.87182 0.91251 0.91943 0.15119 0.20828 0.21720 0.51002 0.24815 0.50998 0.24778 0.50617 0.25880 0.50870 0.24724 0.50618 0.25930 0.50879 0.24719 0.51268 0.26784 0.51253 0.26469 0.51271 0.26803 0.51249 0.26444 0.51233 0.27299 0.51226 0.27206 0.51230 0.27300 0.51228 0.27203 0.51019 0.27717 0.51012 0.27640 0.51065 0.26325 0.51019 0.27722 0.51011 0.27637 0.51065 0.26325 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 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 -0.269132 -0.269096 -0.238532 -0.238698 -0.377571 -0.507773 -0.507539 0.247242 0.247466 -0.229598 -0.229635 -0.380696 -0.380702 -0.678607 -0.678593 0.241829 0.242236 0.235024 0.244059 0.234525 0.244025 0.219482 0.222774 0.219263 0.223069 0.214677 0.215677 0.214697 0.215689 0.212640 0.213484 0.226101 0.212594 0.213518 0.226100 0.00000 -2.66991668e-03 -1.13656074e+00 3.34091617e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0068 -2.8888 0.0849 2.8901 -62.8376 -97.4777 -92.8915 0.0755 3.4197 0.1811 21.5647 -13.0755 -8.4892 0.0755 3.4197 0.1811 -0.1434 15.5533 3.4454 0.8759 2.3595 1.0790 -1.1330 -0.4442 0.7508 17.1833 -10122.8759 -363.5859 -251.8053 2.5709 73.6401 5.0460 0.8468 58.8225 2.2169 -2018.4595 -1950.6267 -107.4041 1.8355 46.7263 -1.2933 0 -731.1600288 3.241E-9 7.045E-6 16.032814,-9.7212903,-6.3115236,0.056142,2.542451,0.1346125 C01 [X(C11H20O4)] -0.0026699 -1.1365607 0.0334092 @ -0.000008457 -0.000003888 -0.000000228 0.000008281 -0.000006216 0.000003333 -0.000000767 -0.000004101 -0.000000326 0.000004695 -0.000003076 0.000006343 0.000008720 -0.000022393 0.000001449 0.000009213 0.000003572 -0.000014863 -0.000030776 0.000023159 0.000008617 0.000002241 0.000008956 0.000004688 -0.000004737 0.000017394 -0.000005716 -0.000002451 -0.000002168 -0.000016089 0.000001964 -0.000009180 0.000005224 0.000005396 -0.000005197 0.000001339 -0.000001077 0.000001454 -0.000006206 -0.000010344 0.000002903 0.000003052 0.000004626 -0.000002776 -0.000002479 0.000008174 0.000006786 -0.000007836 -0.000007292 0.000004940 -0.000000815 0.000002685 -0.000001220 0.000012748 -0.000000800 -0.000006684 0.000007458 0.000005951 -0.000015574 -0.000003977 0.000001260 -0.000006323 -0.000002952 -0.000001465 0.000002296 0.000007793 -0.000000518 0.000006276 0.000004917 0.000000886 0.000004244 -0.000009123 0.000002656 0.000001946 0.000000446 -0.000001070 0.000000236 0.000000581 -0.000000509 0.000002283 -0.000002295 -0.000001807 0.000000300 -0.000001481 0.000001819 -0.000003334 0.000006630 -0.000000497 0.000002427 0.000004036 0.000005541 0.000003050 -0.000001147 -0.000002155 0.000000044 -0.000000401 0.000003126 -0.000003054 -0.000002732 -0.000004962 0.000003687 -0.000003270 0.000002447 -0.000000767 0.000003284 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074407 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30479.inp" -scrdir="/scratch/" chk=000074407-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074407 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 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 15.9949146 15.9949146 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 0 0 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 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| 0.000045 0.000012 0.037685 0.012875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.509297e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.2544731940 190 440 190 59 59 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.316952 0.000000 2.330314 6.509865 0.000000 6.515257 2.330247 5.513482 0.000000 3.723859 3.720534 2.941165 2.943333 0.000000 2.401769 4.930101 2.477969 4.417086 1.542449 0.000000 4.931202 2.402228 4.417648 2.477605 1.542698 2.547044 0.000000 1.397932 6.211010 1.252575 5.380831 2.547937 1.521119 3.904605 0.000000 6.213566 1.397867 5.379057 1.252617 2.547548 3.903957 1.521079 5.094389 0.000000 1.495382 8.645139 2.754625 7.690244 4.966861 3.791000 6.297480 2.456132 7.501775 0.000000 8.646070 1.495441 7.683803 2.754339 4.963849 6.296164 3.791283 7.499086 2.456009 9.930668 0.000000 2.433039 9.732758 4.249492 8.844125 6.138623 4.818259 7.337259 3.733393 8.614425 1.529111 11.057528 0.000000 9.731156 2.433083 8.832868 4.249133 6.133153 7.335397 4.818984 8.608759 3.733282 11.053421 1.529097 12.148768 0.000000 3.824921 11.126258 5.216194 10.132843 7.465862 6.223838 8.749512 4.982754 9.977953 2.537569 12.421768 1.545219 13.542687 0.000000 11.125656 3.824961 10.122568 5.215852 7.461310 8.747773 6.224338 9.973087 4.982637 12.419052 2.537577 13.544753 1.545181 14.918349 0.000000 4.069961 3.921746 2.640995 3.176118 1.104684 2.173671 2.186743 2.711268 2.866656 5.110377 5.064543 6.441729 6.202400 7.646710 7.483080 0.000000 3.929980 4.067554 3.167271 2.639214 1.104659 2.186472 2.173706 2.866095 2.709591 5.071372 5.107408 6.217080 6.438276 7.494743 7.643200 1.768000 0.000000 2.844176 4.973312 2.993638 4.958379 2.187117 1.110198 2.734167 2.129044 4.204666 4.184347 6.423111 5.131342 7.270626 6.532279 8.751050 2.580667 3.102269 0.000000 2.456607 5.239414 3.293101 4.704411 2.206329 1.104658 2.868351 2.149510 4.216963 3.936701 6.594132 4.670057 7.632554 6.164645 9.039009 3.103523 2.527066 1.772247 0.000000 4.973165 2.852847 4.955920 2.987154 2.186590 2.732780 1.110190 4.203202 2.128940 6.422703 4.190712 7.271911 5.144553 8.751623 6.542332 3.101933 2.580261 2.951332 2.607230 0.000000 5.237861 2.453874 4.710012 3.295522 2.206601 2.869385 1.104547 4.219039 2.149919 6.593552 3.935123 7.628203 4.666040 9.036119 6.161880 2.526924 3.103484 2.609986 3.327798 1.772772 0.000000 2.123795 8.846265 2.710216 8.037410 5.239409 4.101136 6.565173 2.714960 7.780017 1.106194 10.145822 2.200973 11.201503 2.825552 12.580582 5.181822 5.504373 4.281215 4.476907 6.826411 6.710997 0.000000 2.123033 8.759843 2.691451 7.532786 5.039958 4.126682 6.481426 2.712902 7.524931 1.105896 9.945930 2.200760 11.166873 2.826224 12.458744 5.123896 4.934057 4.730516 4.306860 6.664794 6.912985 1.790348 0.000000 8.855425 2.123604 8.039447 2.715792 5.243721 6.568469 4.102609 7.784833 2.717735 10.155644 1.106193 11.216546 2.200789 12.594845 2.823639 5.507653 5.189040 6.828710 6.714278 4.284927 4.473483 10.482206 10.116552 0.000000 8.754916 2.123216 7.521111 2.685100 5.031825 6.475681 4.125100 7.516945 2.709696 9.939764 1.105873 11.164619 2.201002 12.454808 2.828334 4.924671 5.110781 6.664650 6.907016 4.731848 4.309703 10.100603 9.867300 1.790307 0.000000 2.645228 9.742760 4.645029 9.109244 6.302415 4.850658 7.352116 3.972259 8.731045 2.161046 11.133261 1.106063 12.119556 2.188402 13.566974 6.642174 6.542342 4.941363 4.664295 7.231764 7.511203 2.537084 3.100872 11.338711 11.316959 0.000000 2.645004 9.665400 4.633732 8.670836 6.139105 4.872595 7.278499 3.970903 8.506613 2.160459 10.953149 1.106008 12.088259 2.188595 13.455320 6.597401 6.074166 5.333105 4.503428 7.081325 7.691410 3.100714 2.535603 11.004549 11.110980 1.777243 0.000000 9.743662 2.643078 9.099993 4.647217 6.298816 7.351449 4.850399 8.727350 3.972467 11.131963 2.160882 12.122591 1.106086 13.568241 2.188344 6.527806 6.644699 7.227883 7.518978 4.956675 4.653297 11.326473 11.322041 2.538010 3.100858 12.021173 12.017659 0.000000 9.658623 2.647119 8.653651 4.630769 6.129564 7.274925 4.874600 8.496311 3.970418 10.942165 2.160563 12.080508 1.105996 13.444752 2.188641 6.052274 6.587774 7.080806 7.695867 5.350252 4.503979 10.982490 11.106198 3.100722 2.534734 12.006951 12.119769 1.777205 0.000000 4.170711 11.374430 5.268490 10.485980 7.733715 6.495348 9.030049 5.189225 10.277492 2.809564 12.687300 2.203409 13.758258 1.106056 15.148837 7.781259 7.874708 6.673359 6.593765 9.133571 9.209542 2.646308 3.195274 12.950292 12.677345 2.554366 3.114932 13.820852 13.572988 0.000000 4.170744 11.308082 5.258307 10.105478 7.600618 6.512044 8.970111 5.188232 10.086655 2.809025 12.528858 2.203600 13.730755 1.106038 15.048563 7.742876 7.488234 6.970215 6.480686 9.014602 9.358125 3.193162 2.646602 12.657344 12.492900 3.114947 2.555216 13.818059 13.673611 1.786977 0.000000 4.623680 11.925462 6.234726 10.975741 8.317623 7.012661 9.529420 5.883941 10.794288 3.499190 13.242198 2.194519 14.342721 1.104236 15.735494 8.581327 8.340196 7.286447 6.826699 9.433635 9.812932 3.837486 3.837529 13.377987 13.333475 2.531319 2.531195 14.306456 14.270739 1.785162 1.785034 0.000000 11.377686 4.169015 10.480044 5.269719 7.731941 9.029234 6.494405 10.275937 5.188830 12.689928 2.808929 13.766550 2.203347 15.155773 1.106062 7.868157 7.782452 9.131976 9.211868 6.679382 6.587561 12.941483 12.686719 2.643463 3.197243 13.825768 13.589839 2.554652 3.114946 15.461323 15.249775 15.943587 0.000000 11.305910 4.172721 10.094160 5.256612 7.595308 8.968011 6.513854 10.080747 5.188589 12.524246 2.809854 13.730687 2.203733 15.046122 1.106066 7.477526 7.735096 9.016577 9.358897 6.979230 6.483478 12.641220 12.494870 3.191492 2.649865 13.814652 13.682115 3.115027 2.555089 15.240325 15.119752 15.912768 1.786951 0.000000 11.923486 4.623698 10.963223 6.234358 8.311994 9.527436 7.013320 10.787989 5.883815 13.237257 3.499190 14.342361 2.194490 15.732694 1.104235 8.325062 8.577622 9.432241 9.817628 7.299308 6.822925 13.361029 13.335297 3.835681 3.839520 14.302624 14.279223 2.530851 2.531651 15.933455 15.912544 16.536484 1.785164 1.784996 0.000000 C11H20O4 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s6;s2s4s7;s1;s2;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1200978 0.1171266 0.1160750 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= 8515 NPrTT= 42570 LenC2= 6592 LenP2D= 20886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 176 176 176 176 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.742017001169 -730.867057006719 -0.125040005550 -730.929064339707 -0.062007332988 -730.395892653746 0.533171685961 -731.123637290474 -0.727744636728 -731.157478798006 -0.033841507532 -731.159869987157 -0.002391189151 -731.159949631972 -0.000079644814 -731.159960133916 -0.000010501944 -731.160025669584 -0.000065535668 -731.160024320076 0.000001349508 -731.160025842415 -0.000001522339 -731.160025866943 -0.000000024529 -731.160025871462 -0.000000004518 -731.160025871625 -0.000000000163 -731.160025871620 0.000000000005 -731.160025871636 -0.000000000017 -731.160025872 17 7.276124714004e+02 -3.584783001373e+03 1.187756030907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123817. 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= 18145 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= 7.73D-15 1.00D-09 XBig12= 1.37D+02 3.74D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 1.12D+02 3.07D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 2.67D-01 5.47D-02. 103 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 1.18D-04 9.15D-04. 48 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 6.60D-09 7.91D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 7.13D-13 6.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.192 -0.023 114.403 4.903 -0.033 102.977 219.258 -0.070 218.388 11.296 -0.069 180.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378.400S Tue Jun 6 17:38:01 2017 -18.80214 -18.80209 -18.75743 -18.75737 -10.02538 -10.02534 -9.95154 -9.95153 -9.91524 -9.91519 -9.90241 -9.90240 -9.90127 -9.89261 -9.89260 -1.00313 -1.00304 -0.92602 -0.92589 -0.74143 -0.72413 -0.71703 -0.67851 -0.63722 -0.61940 -0.56759 -0.53810 -0.53342 -0.50247 -0.50082 -0.45113 -0.44646 -0.43971 -0.43433 -0.42265 -0.40812 -0.40315 -0.39607 -0.38037 -0.38015 -0.37185 -0.36186 -0.35280 -0.33431 -0.33194 -0.32610 -0.32550 -0.32168 -0.31251 -0.30771 -0.29833 -0.29623 -0.29540 -0.29405 -0.29140 -0.25422 -0.25415 -0.22620 -0.22241 -0.04299 -0.04261 0.04731 0.05174 0.08318 0.08332 0.08849 0.11072 0.11288 0.11369 0.11912 0.12225 0.12956 0.13503 0.14530 0.15314 0.15454 0.15663 0.16008 0.17049 0.17153 0.17769 0.18231 0.18451 0.18570 0.19465 0.19719 0.20344 0.20937 0.21927 0.22213 0.22389 0.22408 0.24644 0.25374 0.25978 0.26349 0.26947 0.27205 0.27358 0.27456 0.27984 0.28644 0.29770 0.30637 0.30910 0.32285 0.32427 0.32790 0.33305 0.34231 0.34573 0.38368 0.39586 0.40282 0.40489 0.41793 0.43552 0.45385 0.45761 0.45859 0.46652 0.48401 0.48446 0.49811 0.51635 0.53233 0.57407 0.60639 0.62283 0.67039 0.71051 0.71094 0.75700 0.78534 0.78881 0.82104 0.82652 0.85635 0.85867 0.86850 0.88167 0.88898 0.89722 0.93290 0.94043 0.95121 0.95718 0.96663 0.97109 0.98672 1.01088 1.02431 1.03870 1.03931 1.06371 1.07747 1.08184 1.09434 1.09659 1.10730 1.11290 1.13803 1.14676 1.18691 1.18832 1.21804 1.23238 1.32157 1.33159 1.36291 1.44817 1.64723 1.65308 1.72761 1.74498 22.37320 22.44145 22.48351 22.48592 22.55989 22.58702 22.58817 22.64007 22.64099 22.65246 22.66359 41.50515 41.50884 41.54486 41.55022 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 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 -0.269137 -0.269112 -0.238550 -0.238706 -0.377582 -0.507801 -0.507536 0.247302 0.247493 -0.229609 -0.229645 -0.380705 -0.380679 -0.678591 -0.678610 0.241833 0.242238 0.235027 0.244063 0.234525 0.244025 0.219477 0.222774 0.219265 0.223071 0.214678 0.215677 0.214691 0.215685 0.212635 0.213481 0.226100 0.212598 0.213520 0.226101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.269137 -0.269112 -0.238550 -0.238706 0.106490 -0.028711 -0.028986 0.247302 0.247493 0.212642 0.212692 0.049651 0.049698 -0.026376 -0.026390 0.00000 2.46355820e-03 -1.13705586e+00 -1.11154746e-03 1.89192035e+02 -2.32986833e-02 1.14402551e+02 4.90300944e+00 -3.26847284e-02 1.02977367e+02 -11.2342 -0.8106 -0.0015 -0.0002 0.0006 6.9258 11.4209 11.8117 34.6993 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 10.8671 11.5893 34.6827 46.5457 48.2552 54.8800 59.6294 70.6431 91.2234 104.3185 144.3746 177.1610 177.4904 198.0168 224.0054 224.8186 241.1668 304.9781 309.4797 336.5117 343.9992 462.7568 497.4742 565.4551 567.6758 676.5317 696.3461 745.5470 755.0032 755.1610 842.8063 856.4251 873.7684 877.2219 877.2977 888.1408 900.6345 953.5172 964.6848 1049.8370 1050.9075 1053.7446 1054.6130 1080.8509 1113.8070 1129.7262 1135.9688 1135.9944 1143.2935 1144.0476 1173.7576 1227.5128 1227.7175 1246.9938 1268.1407 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