Gaussian 09 GINC-KIMIK2080 CBGUSER 000252520 EM64L-G09RevD.01 16-Feb-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 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,4,6,3,2,1/E:(1,2)(3,4)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s6;s2s7;s3s4;s4;s4;s6;s6;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4097.inp" -scrdir="/scratch/" chk=000252520.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 000252520 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 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 5 8 9 33 5 9 10 11 14 7 12 13 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4385 1.4586 1.4318 1.443 1.4333 0.9921 1.5572 1.5541 1.5344 1.5319 1.1074 1.5423 1.5289 1.5301 1.5279 1.11 1.1035 1.1036 1.1052 1.1044 1.1038 1.0954 1.0962 1.0978 1.0926 1.0997 1.0975 1.0935 1.0969 1.0988 1.0946 1.0973 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 5 5 5 9 9 10 1 1 1 2 2 4 1 1 1 7 7 12 6 6 6 8 8 15 2 2 2 7 7 17 3 3 3 4 4 19 4 4 4 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 8 33 9 10 11 10 11 11 2 4 14 4 14 14 7 12 13 12 13 13 8 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.7281 113.4899 108.9442 109.2051 107.4549 110.4382 110.0783 108.8199 110.8262 109.3604 106.7535 108.9571 107.4214 109.853 114.3705 108.7969 101.955 109.2652 111.8777 112.5397 111.82 111.1666 108.8047 110.7001 108.7698 110.9708 106.2652 110.0871 109.0642 102.115 112.6914 112.4447 109.8918 111.5573 108.871 103.4394 111.0513 111.582 110.0647 111.3312 111.4877 111.2009 107.1691 107.1241 108.3217 112.0825 110.6352 111.0245 108.0449 108.6951 106.1311 111.8571 111.3053 110.7113 108.113 108.3205 106.3164 112.5711 110.9757 111.399 107.0309 107.3293 107.2611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 8 8 8 5 5 5 33 33 33 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 1 12 12 12 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 12 12 12 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 6 6 6 5 5 5 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 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 2 4 14 7 12 13 1 4 14 7 17 18 4 19 20 1 2 14 1 2 14 1 2 14 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 15 16 8 15 16 8 15 16 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 17 18 2 17 18 2 17 18 56.4908 172.4152 -63.5953 -51.9249 -170.2461 71.2984 -58.5328 -174.0308 61.0025 58.2179 -65.9048 177.84 -73.286 49.6155 166.6454 35.6336 152.8472 -84.9513 155.0144 -87.772 34.4296 -83.9943 33.2193 155.4209 41.3648 -80.2826 156.5162 -76.3783 161.9742 38.773 161.9874 40.3399 -82.8613 173.4919 53.868 -67.1333 -67.6872 172.6889 51.6876 52.7449 -66.8789 172.1197 178.5187 -60.8189 56.7488 58.6586 179.321 -63.1113 -62.5189 58.1436 175.7112 48.187 -71.5719 172.0068 160.055 40.296 -76.1253 -73.0524 167.1887 50.7673 172.7125 -66.2246 51.7991 56.6124 177.6753 -64.301 -70.6684 50.3945 168.4182 -73.1279 46.8094 166.252 47.8439 167.7811 -72.7763 174.7673 -65.2954 54.1471 -52.299 69.6976 -165.4306 67.4807 -170.5227 -45.6509 -175.9645 -53.9679 70.9039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6757 LenP2D= 23007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.53D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00245 0.00314 0.00320 0.00382 0.00584 0.00601 0.01135 0.01606 0.01850 0.03460 0.04085 0.04539 0.04700 0.04744 0.04867 0.05008 0.05350 0.05367 0.05437 0.05508 0.05520 0.05583 0.05617 0.05634 0.05637 0.05671 0.05845 0.06144 0.06313 0.06696 0.07824 0.08150 0.09751 0.09939 0.11417 0.11785 0.11906 0.14089 0.14225 0.14646 0.14852 0.15064 0.15507 0.15876 0.15972 0.16000 0.16000 0.16000 0.16000 0.16000 0.16037 0.16066 0.16115 0.16155 0.17511 0.17604 0.21150 0.21894 0.24825 0.26073 0.27370 0.28607 0.29096 0.29422 0.29478 0.29946 0.30937 0.32606 0.32930 0.33105 0.33216 0.33271 0.33309 0.33365 0.33729 0.33839 0.33922 0.33954 0.34007 0.34052 0.34114 0.34189 0.34306 0.34333 0.34447 0.34495 0.35662 0.38185 0.38951 0.39815 0.41618 0.49555 RFO step: Lambda=-1.95962564D-07. 1 2 0.00070942 0.00000033 0.00000032 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.78852 2.85296 2.75225 2.78856 2.78035 1.87823 2.92639 2.94901 2.92864 2.92564 2.10555 2.93757 2.90164 2.92324 2.90934 2.08912 2.09262 2.10091 2.08193 2.09376 2.08573 2.08903 2.08709 2.08991 2.09140 2.08313 2.08716 2.08858 2.08685 2.08512 2.08602 2.08751 2.08920 1.99727 1.92537 1.84101 1.90118 1.87921 1.93692 1.92076 1.89029 1.93539 1.94609 1.90101 1.89219 1.90177 1.89409 1.92892 1.88959 1.81022 1.91945 1.93885 1.96498 1.93394 1.95449 1.89274 1.91567 1.89143 1.92259 1.88523 1.91642 1.91203 1.83999 1.94879 1.94638 1.89691 1.98247 1.92342 1.83464 1.91027 1.90710 1.90345 1.92136 1.93673 1.93088 1.88833 1.88485 1.90037 1.91858 1.93487 1.93401 1.89400 1.89393 1.88735 1.92998 1.92976 1.92245 1.89403 1.89838 1.88830 1.96969 1.92076 1.92070 1.88720 1.87983 1.88312 0.99655 3.09586 -1.08754 -0.88213 -2.94287 1.27139 -1.05798 3.12633 1.02498 1.05066 -1.09548 -3.13377 -1.27048 0.88012 2.92874 0.75859 2.88503 -1.31838 2.84111 -1.31563 0.76413 -1.32098 0.80546 2.88522 0.71775 -1.44003 2.75990 -1.33870 2.78671 0.70345 2.82618 0.66840 -1.41486 3.01783 0.92788 -1.18346 -1.19537 2.99787 0.88653 0.89578 -1.19417 2.97767 3.02666 -1.16252 0.93328 0.94056 3.03457 -1.15282 -1.16870 0.92531 3.02110 0.86973 -1.21654 3.01081 2.84651 0.76024 -1.29560 -1.25605 2.94087 0.88503 3.09676 -1.08825 0.99791 1.07047 -3.11455 -1.02838 -1.12751 0.97066 3.05682 -1.13127 0.97853 3.05156 0.97748 3.08729 -1.12287 -3.12240 -1.01259 1.06044 -0.97764 1.14667 -3.01053 1.10940 -3.04948 -0.92349 -3.11478 -0.99047 1.13551 -0.00003 -0.00006 -0.00010 -0.00003 -0.00006 0.00006 0.00001 0.00004 0.00003 -0.00005 0.00006 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00006 -0.00007 0.00000 -0.00005 -0.00007 0.00001 0.00002 0.00008 -0.00003 -0.00004 0.00007 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00003 0.00009 0.00002 0.00004 0.00000 0.00005 0.00001 0.00005 0.00004 0.00006 0.00003 0.00003 -0.00013 -0.00010 -0.00035 0.00016 -0.00022 0.00000 0.00007 0.00002 -0.00001 0.00021 0.00004 0.00005 -0.00013 0.00002 -0.00020 -0.00001 -0.00001 -0.00009 0.00008 -0.00008 0.00011 -0.00006 0.00008 -0.00006 0.00010 -0.00004 -0.00001 -0.00004 0.00004 -0.00007 0.00001 0.00003 0.00002 0.00008 -0.00006 0.00005 0.00004 -0.00012 0.00002 -0.00008 0.00011 -0.00004 -0.00002 0.00002 0.00001 -0.00009 0.00001 0.00004 0.00005 0.00001 -0.00002 -0.00009 -0.00002 0.00002 0.00003 0.00003 0.00004 -0.00009 0.00004 0.00003 0.00000 -0.00002 0.00005 -0.00010 -0.00010 -0.00029 -0.00002 -0.00010 -0.00017 0.00009 -0.00001 0.00030 0.00000 -0.00001 -0.00003 -0.00011 -0.00004 -0.00003 0.00057 0.00077 0.00060 0.00061 0.00082 0.00064 0.00045 0.00065 0.00048 -0.00022 -0.00023 -0.00020 -0.00009 -0.00010 -0.00007 -0.00012 -0.00014 -0.00010 -0.00042 -0.00041 -0.00047 -0.00032 -0.00031 -0.00037 -0.00026 -0.00026 -0.00031 0.00063 0.00064 0.00065 0.00043 0.00044 0.00045 0.00034 0.00035 0.00036 0.00028 0.00014 0.00014 0.00031 0.00016 0.00016 0.00045 0.00030 0.00030 0.00005 0.00002 0.00006 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00020 0.00017 0.00027 0.00008 0.00005 0.00014 0.00021 0.00017 0.00027 -0.00027 -0.00024 -0.00018 -0.00014 -0.00011 -0.00005 -0.00012 -0.00009 -0.00003 -0.00011 -0.00008 -0.00028 -0.00001 -0.00007 0.00014 0.00016 0.00009 0.00014 -0.00016 0.00012 0.00000 0.00012 0.00007 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00002 0.00007 -0.00008 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 0.00002 -0.00005 0.00016 -0.00021 -0.00002 0.00020 -0.00005 -0.00006 0.00014 0.00016 -0.00020 -0.00018 0.00022 0.00016 -0.00017 0.00002 0.00034 -0.00027 0.00008 -0.00024 0.00011 -0.00018 0.00009 -0.00005 0.00012 -0.00017 0.00022 0.00003 -0.00008 0.00030 -0.00017 -0.00006 0.00001 0.00027 0.00003 0.00007 0.00002 -0.00029 -0.00012 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0.00011 -0.00020 0.00019 0.00001 0.00009 0.00009 0.00002 0.00000 0.00002 0.00008 -0.00002 0.00004 0.00002 0.00010 0.00001 0.00004 0.00006 0.00000 0.00008 0.00003 0.00002 -0.00001 0.00012 0.00000 0.00000 -0.00010 -0.00014 -0.00019 -0.00005 -0.00025 0.00020 0.00002 -0.00005 0.00012 0.00036 -0.00015 -0.00013 0.00009 0.00019 -0.00037 0.00001 0.00033 -0.00036 0.00016 -0.00032 0.00021 -0.00025 0.00017 -0.00011 0.00022 -0.00022 0.00021 -0.00001 -0.00004 0.00023 -0.00016 -0.00003 0.00003 0.00035 -0.00002 0.00011 0.00006 -0.00041 -0.00010 0.00007 0.00005 -0.00010 -0.00008 0.00003 0.00003 -0.00010 -0.00005 0.00010 0.00009 -0.00012 0.00007 -0.00012 -0.00011 0.00011 -0.00003 0.00005 0.00011 -0.00034 0.00003 0.00011 0.00000 -0.00002 0.00025 -0.00031 -0.00007 -0.00068 0.00006 -0.00030 -0.00056 0.00025 0.00016 0.00044 0.00010 0.00033 0.00019 0.00028 0.00059 0.00052 0.00025 0.00066 0.00072 0.00011 0.00051 0.00058 0.00022 0.00063 0.00069 -0.00032 -0.00058 -0.00024 -0.00001 -0.00027 0.00007 -0.00014 -0.00040 -0.00006 0.00000 0.00001 0.00001 -0.00020 -0.00018 -0.00018 -0.00017 -0.00015 -0.00015 0.00109 0.00111 0.00124 0.00106 0.00108 0.00121 0.00099 0.00101 0.00114 0.00043 0.00019 -0.00010 0.00091 0.00068 0.00038 0.00107 0.00084 0.00055 0.00122 0.00103 0.00116 0.00094 0.00076 0.00089 0.00108 0.00090 0.00103 0.00085 0.00064 0.00103 0.00040 0.00020 0.00058 0.00053 0.00033 0.00072 -0.00051 -0.00067 -0.00077 -0.00030 -0.00047 -0.00056 -0.00004 -0.00020 -0.00030 2.78847 2.85282 2.75196 2.78850 2.78021 1.87837 2.92657 2.94917 2.92875 2.92544 2.10573 2.93757 2.90173 2.92332 2.90935 2.08912 2.09264 2.10098 2.08191 2.09380 2.08575 2.08913 2.08710 2.08995 2.09146 2.08314 2.08724 2.08862 2.08687 2.08511 2.08614 2.08751 2.08919 1.99716 1.92522 1.84082 1.90113 1.87896 1.93713 1.92078 1.89025 1.93551 1.94645 1.90086 1.89207 1.90186 1.89427 1.92855 1.88960 1.81055 1.91910 1.93900 1.96466 1.93415 1.95424 1.89291 1.91556 1.89165 1.92237 1.88544 1.91641 1.91199 1.84022 1.94863 1.94635 1.89695 1.98282 1.92340 1.83475 1.91033 1.90669 1.90335 1.92143 1.93677 1.93078 1.88826 1.88487 1.90040 1.91848 1.93482 1.93412 1.89409 1.89381 1.88742 1.92986 1.92965 1.92256 1.89400 1.89842 1.88841 1.96936 1.92078 1.92081 1.88720 1.87980 1.88337 0.99624 3.09579 -1.08822 -0.88207 -2.94317 1.27083 -1.05773 3.12649 1.02542 1.05075 -1.09515 -3.13358 -1.27020 0.88070 2.92926 0.75885 2.88569 -1.31766 2.84122 -1.31512 0.76471 -1.32076 0.80609 2.88592 0.71742 -1.44062 2.75965 -1.33871 2.78644 0.70352 2.82604 0.66800 -1.41492 3.01782 0.92790 -1.18345 -1.19557 2.99769 0.88634 0.89561 -1.19432 2.97752 3.02774 -1.16141 0.93452 0.94162 3.03565 -1.15161 -1.16771 0.92632 3.02225 0.87015 -1.21635 3.01071 2.84742 0.76092 -1.29521 -1.25498 2.94171 0.88558 3.09798 -1.08722 0.99908 1.07141 -3.11379 -1.02749 -1.12643 0.97155 3.05786 -1.13042 0.97918 3.05260 0.97788 3.08748 -1.12228 -3.12186 -1.01226 1.06116 -0.97815 1.14600 -3.01130 1.10910 -3.04994 -0.92406 -3.11482 -0.99068 1.13521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.002838 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.145730e-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 R31 R32 R33 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 5 8 9 33 5 9 10 11 14 7 12 13 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4756 1.5097 1.4564 1.4756 1.4713 0.9939 1.5486 1.5605 1.5498 1.5482 1.1142 1.5545 1.5355 1.5469 1.5396 1.1055 1.1074 1.1118 1.1017 1.108 1.1037 1.1055 1.1044 1.1059 1.1067 1.1023 1.1045 1.1052 1.1043 1.1034 1.1039 1.1047 1.1056 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 5 5 5 9 9 10 1 1 1 2 2 4 1 1 1 7 7 12 6 6 6 8 8 15 2 2 2 7 7 17 3 3 3 4 4 19 4 4 4 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 8 33 9 10 11 10 11 11 2 4 14 4 14 14 7 12 13 12 13 13 8 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.435 110.3154 105.4818 108.9296 107.6707 110.9776 110.0517 108.3059 110.8898 111.5025 108.9201 108.4147 108.9632 108.5233 110.519 108.2653 103.718 109.9767 111.0878 112.5848 110.8065 111.984 108.446 109.7597 108.371 110.1562 108.0157 109.8028 109.5512 105.4234 111.6574 111.5193 108.6852 113.5872 110.2041 105.1172 109.4504 109.2689 109.0596 110.086 110.9662 110.6312 108.1936 107.9939 108.8833 109.9267 110.8598 110.8108 108.518 108.514 108.1372 110.5795 110.5672 110.1485 108.52 108.769 108.1915 112.855 110.0512 110.048 108.1288 107.7061 107.8948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 5 5 5 8 8 8 5 5 5 33 33 33 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 1 12 12 12 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 12 12 12 6 6 6 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 6 6 6 5 5 5 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 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 2 4 14 7 12 13 1 4 14 7 17 18 4 19 20 1 2 14 1 2 14 1 2 14 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 15 16 8 15 16 8 15 16 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 17 18 2 17 18 2 17 57.0978 177.3797 -62.3117 -50.5421 -168.614 72.8451 -60.6179 179.1256 58.7272 60.1982 -62.7667 -179.5517 -72.7929 50.4269 167.8044 43.4642 165.3003 -75.5379 162.7836 -75.3803 43.7815 -75.6867 46.1494 165.3112 41.1238 -82.5078 158.1305 -76.7019 159.6665 40.3048 161.928 38.2964 -81.0654 172.9087 53.1637 -67.8075 -68.4895 171.7655 50.7943 51.3243 -68.4206 170.6081 173.4147 -66.6074 53.4729 53.8899 173.8679 -66.0519 -66.9618 53.0162 173.0964 49.8318 -69.7025 172.5066 163.093 43.5587 -74.2322 -71.9663 168.4994 50.7085 177.4313 -62.3522 57.1762 61.3332 -178.4504 -58.922 -64.6018 55.6147 175.1431 -64.8172 56.0659 174.8417 56.0054 176.8885 -64.3356 -178.9002 -58.0171 60.7588 -56.0146 65.6995 -172.4907 63.5638 -174.7221 -52.9123 -178.464 -56.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,4,6,3,2,1/E:(1,2)(3,4)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s6;s2s7;s3s4;s4;s4;s6;s6;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341996 0.000000 2.672588 4.190217 0.000000 2.405317 2.410372 2.471119 0.000000 1.438517 1.431791 2.778583 1.557183 0.000000 1.458620 2.860001 3.856122 3.773665 2.466639 0.000000 2.440507 2.435375 5.048077 4.234837 2.870911 1.542321 0.000000 2.808474 1.442974 5.067007 3.739854 2.403995 2.532784 1.527896 0.000000 2.632640 3.718000 1.433281 1.554107 2.536181 4.065335 4.966390 4.866201 0.000000 3.689170 3.136349 3.122176 1.534377 2.492489 4.926360 5.287768 4.439907 2.531174 0.000000 3.135001 2.645789 3.766451 1.531926 2.537249 4.386419 4.485011 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4.370002 4.966997 4.090661 2.183713 3.512082 4.719055 4.657050 6.330707 5.432820 1.104315 2.754377 4.402875 3.687856 3.900689 5.051060 5.622865 4.146433 5.694477 7.107762 6.760575 6.413339 6.196324 6.066232 4.742249 1.793435 0.000000 2.597341 4.224858 5.115013 4.795784 3.930144 2.177699 2.783966 4.099175 4.913594 6.238344 4.797970 1.103397 3.496494 4.590477 2.429408 3.307792 4.786599 4.762057 4.313080 5.960881 6.975249 6.478924 6.605761 5.644666 5.224192 3.928995 1.795490 1.788242 0.000000 2.833181 3.454993 3.949131 4.293583 2.902202 2.222146 2.842663 2.901194 4.650733 4.845948 5.434359 3.517148 1.103876 2.238807 3.886473 3.051270 2.311093 3.905417 5.025930 5.600570 5.917645 4.920002 4.543027 6.370212 5.692525 5.428011 3.845365 3.780899 4.367417 0.000000 2.721537 4.441893 3.513072 4.613793 3.490711 2.187458 3.532008 4.149648 4.410692 5.502383 5.696630 2.768651 1.104662 3.108127 4.339519 3.795346 3.898257 5.209559 4.505725 5.390575 6.447657 5.881832 5.195779 6.513669 6.239450 5.466127 3.175955 2.525106 3.760854 1.788202 0.000000 3.462502 4.544380 5.082375 5.561159 4.133376 2.188086 2.865751 3.683129 5.762029 6.396772 6.462726 2.791040 1.105556 3.802240 3.790447 2.600070 3.380731 4.550164 5.834801 6.801880 7.438018 6.490934 6.201696 7.434978 6.756594 6.168252 2.629753 3.097935 3.818566 1.784132 1.786911 0.000000 2.222854 4.009801 0.993917 2.779738 2.569970 3.180298 4.464499 4.598817 1.983253 3.701424 3.999373 3.837649 3.129654 2.447854 4.970423 5.249692 4.572303 5.661321 2.284937 2.854193 4.391908 4.470131 3.435267 4.512308 4.821100 4.005291 4.772834 3.432130 4.301184 3.247977 2.588023 4.178978 0.000000 1.1286056 0.6132086 0.5064071 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6749 LenP2D= 22856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.577103580759 -617.675159110732 -0.098055529973 -617.902112632256 -0.226953521523 -617.907722258317 -0.005609626061 -617.911154307276 -0.003432048959 -617.911204682885 -0.000050375609 -617.911212816047 -0.000008133162 -617.911225754625 -0.000012938578 -617.911225966416 -0.000000211791 -617.911225982173 -0.000000015757 -617.911226047169 -0.000000064996 -617.911226048930 -0.000000001761 -617.911226049035 -0.000000000105 -617.911226049039 -0.000000000004 -617.911226049 14 6.154530969286e+02 -3.349516329163e+03 1.162914336389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46569268e+00 4.48382003e-01 1.32373402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 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 -0.008669477 -0.013443146 -0.012582235 -0.015049683 0.012521637 -0.002845236 0.000578128 -0.021694965 0.022219656 -0.004579744 -0.001003315 0.002529080 -0.007242276 0.002000237 -0.009078656 0.011762800 -0.005190370 -0.002414726 0.008131348 0.002896215 -0.008347601 0.004577365 0.010772636 0.000231542 0.000450817 0.001399605 -0.002931496 -0.003089810 0.000768556 0.003565485 0.006896954 0.008306968 -0.001764191 0.003348660 -0.001966143 -0.002781428 0.002559177 -0.002181050 0.006027975 -0.004282817 -0.000026337 0.004151412 -0.002056263 -0.000975095 0.002104431 0.001463405 -0.000483297 0.002813542 0.003767178 0.000420234 0.005419022 0.006608610 -0.001917365 0.004449104 -0.001623011 0.004207039 -0.005273690 -0.000796750 0.005348122 -0.003923681 -0.005599319 0.000012283 -0.004340531 0.002614911 0.005615886 0.001675766 0.000737204 -0.003925910 0.003975984 -0.008223286 -0.003502256 -0.002177537 -0.001460858 0.002038579 0.000537754 0.002703930 -0.003029546 -0.003581186 0.007752393 0.000393828 0.001208846 -0.001970805 -0.004572420 0.003356308 -0.000930010 0.003869317 -0.002126305 -0.001315773 0.004680152 0.004333450 -0.002647290 -0.004599425 -0.001149608 0.006576817 -0.000456422 0.000090742 -0.000992524 0.003715771 -0.003371992 0.022219656 0.005839718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.922141858956 -617.922169691480 -0.000027832524 -617.922194801505 -0.000025110025 -617.922192882519 0.000001918985 -617.922195591878 -0.000002709359 -617.922195587467 0.000000004411 -617.922195612665 -0.000000025198 -617.922195613684 -0.000000001019 -617.922195613721 -0.000000000038 -617.922195613721 0.000000000000 -617.922195614 10 6.148255351379e+02 -3.319569820152e+03 1.148349733319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769073 -18.768509 -18.739010 -9.988563 -9.971886 -9.951795 -9.925397 -9.908867 -9.907605 -9.898560 -9.891693 -9.872182 -9.870681 -0.969437 -0.911588 -0.902313 -0.754695 -0.719053 -0.672340 -0.635514 -0.610266 -0.603991 -0.592890 -0.569890 -0.500206 -0.487407 -0.451346 -0.437896 -0.432977 -0.425146 -0.406051 -0.403958 -0.388465 -0.379985 -0.369806 -0.359407 -0.348476 -0.343165 -0.335675 -0.328754 -0.323483 -0.319545 -0.309201 -0.306497 -0.301417 -0.287056 -0.271233 -0.266900 -0.255819 -0.220268 -0.217690 -0.199994 0.042354 0.050003 0.062982 0.081372 0.086884 0.098645 0.108890 0.115879 0.117247 0.122127 0.123504 0.130204 0.133762 0.142394 0.152311 0.159845 0.164048 0.167815 0.170694 0.178985 0.180340 0.185658 0.189979 0.192692 0.198424 0.203780 0.207228 0.210031 0.219737 0.228958 0.239748 0.244660 0.255508 0.264840 0.283396 0.294055 0.303504 0.306199 0.316727 0.323376 0.328472 0.339625 0.354259 0.365568 0.368047 0.375422 0.381993 0.390614 0.404403 0.413153 0.422772 0.428848 0.436394 0.444658 0.475287 0.500843 0.505614 0.526340 0.539995 0.556192 0.582872 0.605035 0.654310 0.668097 0.705169 0.795956 0.840481 0.849933 0.869215 0.886398 0.894873 0.912071 0.915023 0.948835 0.949805 0.964995 0.979097 1.000066 1.020186 1.036388 1.060639 1.068905 1.080211 1.091402 1.104277 1.106255 1.122442 1.134513 1.142375 1.154563 1.161879 1.173815 1.196790 1.225549 1.244708 1.271316 1.290469 1.305432 1.317175 1.343513 1.380223 1.442963 1.715452 1.774275 1.843394 22.429103 22.510816 22.551854 22.590433 22.626994 22.635462 22.636066 22.657318 22.662840 22.703665 41.519925 41.556051 41.581183 29.117027 29.116783 29.118700 15.960134 15.961827 15.958624 15.959063 15.958461 15.956185 15.955864 15.955407 15.956206 15.956336 2.305708 2.560082 2.625257 1.470955 1.521229 1.537538 1.347743 1.447390 1.547198 1.556230 1.544711 1.510006 1.413565 1.549252 1.164865 1.356777 1.334890 1.086516 1.286736 1.267076 1.134852 1.240802 1.135421 1.104342 1.348263 1.265992 1.150786 1.110182 1.474880 1.296595 1.456651 1.423161 1.407158 1.796022 2.030003 1.890756 2.256288 2.310203 2.216071 1.739044 1.764218 1.910206 1.315869 1.191302 1.242598 1.430863 1.433899 1.376032 1.247560 1.322034 1.424596 1.241189 1.266112 1.393638 1.266769 1.186435 1.073142 1.218823 1.473731 1.650186 1.182919 1.203921 1.380801 1.294831 1.569493 1.446851 1.335326 1.474776 1.482643 1.552101 1.459881 1.380044 1.452227 1.312079 1.683810 1.467904 1.657896 1.710735 1.822725 1.659816 1.552251 1.875364 1.555278 2.118524 2.108498 2.162210 1.967823 1.994907 1.942676 2.233072 2.502583 1.633610 2.106572 1.968168 1.968817 2.025010 2.098561 2.148690 2.074132 1.902784 1.983244 2.021017 2.419203 2.350906 2.777015 2.884390 2.766276 2.888092 2.802090 2.943618 2.913735 2.904325 3.059720 3.024128 3.030866 2.933538 2.812398 2.938792 2.799571 2.703352 2.698255 2.662620 2.882287 2.799017 2.695899 2.782420 2.653674 2.708545 2.713543 2.684030 2.731895 2.713190 2.801973 2.789583 2.898283 2.924872 2.905678 3.181921 3.069957 3.222274 2.981012 4.882399 5.413847 5.138568 57.407477 57.412054 57.402878 57.398958 57.387873 57.400983 57.391655 57.391183 57.390268 57.384488 105.849461 105.843623 105.843167 6.148255351379D+02 PT1536.100S 2018-02-16T00:37:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.318081 -0.229137 -0.449145 0.306370 -0.061581 0.392808 -0.428614 -0.357744 -0.399597 -0.775900 -0.757479 -0.754265 -0.749930 0.229614 0.227785 0.208422 0.195371 0.232061 0.202620 0.208278 0.217569 0.227948 0.237170 0.208669 0.243452 0.223709 0.210098 0.226201 0.239985 0.224145 0.232464 0.230945 0.355788 0.00000 -9.95179 -9.92540 -9.90887 -9.90760 -9.89856 -9.89169 -9.87218 -9.87068 -0.96944 -0.91159 -0.90231 -0.75470 -0.71905 -0.67234 -0.63551 -0.61027 -0.60399 -0.59289 -0.56989 -0.50021 -0.48741 -0.45135 -0.43790 -0.43298 -0.42515 -0.40605 -0.40396 -0.38846 -0.37998 -0.36981 -0.35941 -0.34848 -0.34317 -0.33568 -0.32875 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85930 0.94041 0.94725 0.97803 1.18628 1.23597 0.22685 0.39621 0.41541 1.13240 0.85931 0.94602 0.91816 1.04342 1.07233 1.29473 0.26723 0.27597 0.43427 1.13236 0.85948 0.94609 0.90812 1.05359 1.23334 1.14887 0.27437 0.47365 0.42152 1.17438 0.81392 0.72871 0.48770 0.83775 0.87101 0.86471 0.02149 -0.03372 -0.04253 1.17460 0.81390 0.75797 0.56704 0.85366 0.69131 0.92294 0.01691 0.05302 0.18525 1.17456 0.81392 0.74865 0.45093 0.69452 0.89545 0.88355 -0.02165 0.01082 -0.01270 1.17427 0.81419 0.72627 0.61494 0.89220 0.85921 0.92231 0.16505 0.06045 0.18734 1.17441 0.81412 0.74375 0.61974 0.72865 0.94785 0.90691 0.05828 0.20130 0.15154 1.17444 0.81413 0.74081 0.64828 0.93673 0.82580 0.81019 0.21677 0.10456 0.12838 1.17425 0.81425 0.72337 0.71433 0.89219 0.91666 0.89822 0.20185 0.22516 0.19593 1.17424 0.81427 0.72334 0.71360 0.91982 0.92253 0.86562 0.21611 0.23810 0.15823 1.17424 0.81423 0.72654 0.70434 0.90919 0.90829 0.89757 0.19770 0.20792 0.18764 1.17423 0.81430 0.72492 0.69388 0.92222 0.91411 0.87913 0.23142 0.22011 0.14845 0.51656 0.26709 0.51085 0.25930 0.51014 0.28808 0.51457 0.29318 0.51639 0.25089 0.51523 0.27544 0.51720 0.27249 0.51109 0.27617 0.50940 0.25658 0.50929 0.25899 0.51073 0.28575 0.50900 0.25108 0.50974 0.26217 0.50903 0.28805 0.50908 0.26563 0.50899 0.25587 0.51232 0.26593 0.50932 0.26439 0.50860 0.27022 0.48252 0.16580 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 O O O 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 -0.318141 -0.243850 -0.451383 0.276588 -0.036606 0.361953 -0.416232 -0.346557 -0.400094 -0.756227 -0.745862 -0.727651 -0.722776 0.216352 0.229844 0.201773 0.192248 0.232717 0.209332 0.210315 0.212746 0.234028 0.231714 0.203521 0.239920 0.228084 0.202913 0.225292 0.235141 0.221755 0.226287 0.221187 0.351671 0.00000 1.42929489e+00 3.72062484e-01 1.00076337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6329 0.9457 0.2544 3.7626 -75.6505 -86.3349 -81.2918 -3.6109 4.8328 3.1078 5.4419 -5.2425 -0.1994 -3.6109 4.8328 3.1078 15.5113 18.8307 8.5881 24.1459 16.0969 -5.6031 5.0089 5.5669 -0.3434 -6.2767 -1918.2909 -910.6210 -508.5991 42.3643 -21.0846 35.0182 17.5957 -61.6539 10.7718 -510.6835 -424.1752 -242.8668 16.8440 -0.4962 19.6033 0 -617.9221956 5.589E-9 4.144E-5 4.045902,-3.8976384,-0.1482636,-2.6845922,3.5930497,2.3105574 C01 [X(C10H20O3)] 1.4292949 0.3720625 0.1000763 @ -0.000016615 -0.000030990 0.000064575 -0.000053743 -0.000064327 0.000028866 -0.000092141 -0.000000901 -0.000041328 -0.000037883 0.000061548 -0.000109935 0.000170436 0.000152223 -0.000053796 -0.000061853 -0.000003012 -0.000082195 0.000031059 0.000027683 -0.000050576 -0.000045399 0.000001400 -0.000010277 0.000084419 -0.000071797 0.000082630 0.000023132 0.000025166 0.000047821 0.000021441 -0.000004112 0.000060903 0.000011364 -0.000017287 -0.000064504 0.000017828 -0.000045490 0.000038670 -0.000025853 -0.000044040 0.000055599 -0.000006052 -0.000009042 0.000002372 -0.000011469 -0.000005411 0.000038171 0.000000665 -0.000027645 0.000033761 0.000022418 -0.000015630 0.000019911 -0.000007535 -0.000007131 -0.000015563 -0.000009196 0.000037908 -0.000011905 -0.000025045 0.000012557 -0.000010634 0.000000077 0.000004742 0.000001857 0.000005082 -0.000016406 0.000004824 -0.000016921 -0.000005613 -0.000007055 0.000005935 0.000008946 0.000016922 0.000001105 -0.000009844 -0.000023949 0.000008125 -0.000001775 0.000014032 -0.000003715 -0.000004062 0.000005555 0.000007093 0.000007989 0.000002913 -0.000026039 0.000034291 0.000011799 -0.000019064 -0.000005255 -0.000014695 -0.000003831 0.000007350 -0.000008782 0.000052177 0.000007968 -0.000025987 168.10519999999997 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,4,6,3,2,1/E:(1,2)(3,4)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s6;s2s7;s3s4;s4;s4;s6;s6;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000252520 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,4,6,3,2,1/E:(1,2)(3,4)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s6;s2s7;s3s4;s4;s4;s6;s6;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4667.inp" -scrdir="/scratch/" chk=000252520-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 000252520 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 16 16 16 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 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 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 (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| 0.000463 0.000101 0.033335 0.008665 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.608095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.4723785308 170 392 170 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,4,6,3,2,1/E:(1,2)(3,4)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s6;s2s7;s3s4;s4;s4;s6;s6;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423659 0.000000 2.888322 4.274583 0.000000 2.461187 2.446445 2.537229 0.000000 1.475621 1.456425 2.831851 1.548577 0.000000 1.509721 2.939349 4.035705 3.850944 2.509941 0.000000 2.483304 2.467197 5.182518 4.291555 2.874280 1.554494 0.000000 2.869470 1.475640 5.088922 3.771402 2.406453 2.564856 1.539556 0.000000 2.748459 3.794851 1.471300 1.560550 2.530088 4.202644 5.102421 4.924247 0.000000 3.782084 3.043425 3.196933 1.549771 2.501373 4.995459 5.254624 4.336162 2.548637 0.000000 3.115057 2.804357 3.833132 1.548184 2.551778 4.456469 4.621191 4.208575 2.519897 2.551418 0.000000 2.395084 4.217260 4.757256 4.827967 3.759073 1.535482 2.547893 3.899273 4.870598 6.172052 5.168583 0.000000 2.503579 3.758914 4.011809 4.500257 3.127530 1.546909 2.580001 3.200118 4.670285 5.353670 5.483050 2.537336 0.000000 2.111319 2.096118 2.690914 2.202079 1.114210 2.769345 3.238578 2.628372 2.911777 2.617318 3.509120 4.166923 2.789666 0.000000 2.786468 2.726431 5.648104 4.473083 3.293901 2.173967 1.105515 2.159914 5.313348 5.571513 4.426773 2.647714 3.509598 3.941139 0.000000 3.445863 3.428601 6.032963 5.344026 3.869593 2.192407 1.107369 2.184357 6.108238 6.223095 5.725059 2.912759 2.757932 4.036218 1.790438 0.000000 3.289739 2.124034 5.042220 4.095035 2.681728 2.886088 2.206713 1.111752 5.151866 4.399902 4.853788 4.353565 2.944592 2.415485 3.099913 2.531008 0.000000 3.852730 2.063008 6.101043 4.508719 3.326686 3.526519 2.197347 1.101710 5.803556 4.933867 4.689123 4.705673 4.215059 3.612380 2.471445 2.576702 1.798484 0.000000 2.666455 4.131164 2.125632 2.194177 2.958385 4.103613 5.079940 5.190520 1.107967 3.481249 2.584082 4.431900 4.803703 3.565155 5.115256 6.092082 5.584653 6.052757 0.000000 3.844322 4.613641 2.056682 2.188680 3.457604 5.300702 6.151559 5.845791 1.103723 2.631375 2.929750 5.957550 5.703056 3.746789 6.338493 7.168437 6.034938 6.665479 1.801241 0.000000 4.624558 3.964990 3.724823 2.191025 3.471742 5.944902 6.224846 5.337315 2.860852 1.105467 2.729618 7.009528 6.375712 3.689788 6.430149 7.231393 5.473002 5.858615 3.727381 2.524133 0.000000 4.127161 2.686522 4.119247 2.201473 2.692295 5.140527 5.075826 3.910655 3.515068 1.104442 2.879837 6.431149 5.532675 2.795931 5.389360 5.985617 3.968089 4.308904 4.351511 3.707660 1.790045 0.000000 4.027303 3.588764 2.848294 2.198342 2.810774 5.127692 5.554941 4.657783 2.724942 1.105934 3.510678 6.361990 5.162983 2.484597 6.052898 6.432258 4.468781 5.367248 3.799073 2.765208 1.788992 1.798194 0.000000 4.030617 3.869995 4.148194 2.188522 3.508787 5.447872 5.712554 5.299047 2.701007 2.853112 1.106722 6.057074 6.420515 4.358943 5.491003 6.818587 5.897461 5.758131 2.732453 2.698643 2.587815 3.344942 3.802168 0.000000 3.655023 2.542044 4.696376 2.197146 2.862632 4.788420 4.591116 3.938691 3.492866 2.753111 1.102348 5.624054 5.847096 3.787305 4.338320 5.652807 4.648953 4.176028 3.659929 3.871538 2.959508 2.644291 3.811927 1.793028 0.000000 2.780810 3.012682 4.055930 2.198129 2.757626 4.033178 4.254769 4.207280 2.815615 3.513735 1.104479 4.460707 5.259779 3.832919 3.879493 5.348970 4.992302 4.708410 2.450325 3.426416 3.784233 3.841692 4.365896 1.794712 1.786913 0.000000 3.385447 4.920859 5.727407 5.833324 4.638716 2.184558 2.810887 4.298012 5.939498 7.110877 6.175855 1.105231 2.827744 4.934490 2.946743 2.742960 4.677798 4.988636 5.532981 7.032037 7.998574 7.282385 7.261237 7.102255 6.536647 5.466177 0.000000 2.649109 4.857287 4.370002 4.966998 4.090662 2.183713 3.512082 4.719055 4.657051 6.330707 5.432820 1.104314 2.754377 4.402875 3.687856 3.900689 5.051061 5.622866 4.146433 5.694477 7.107762 6.760576 6.413340 6.196324 6.066232 4.742249 1.793434 0.000000 2.597341 4.224858 5.115012 4.795784 3.930144 2.177699 2.783965 4.099175 4.913594 6.238344 4.797970 1.103396 3.496493 4.590477 2.429407 3.307791 4.786599 4.762057 4.313080 5.960881 6.975249 6.478923 6.605760 5.644666 5.224191 3.928995 1.795489 1.788242 0.000000 2.833180 3.454992 3.949132 4.293583 2.902203 2.222146 2.842663 2.901193 4.650734 4.845948 5.434360 3.517149 1.103876 2.238807 3.886473 3.051270 2.311093 3.905417 5.025931 5.600571 5.917645 4.920002 4.543027 6.370212 5.692524 5.428011 3.845365 3.780900 4.367417 0.000000 2.721536 4.441893 3.513071 4.613794 3.490711 2.187458 3.532008 4.149648 4.410692 5.502383 5.696630 2.768651 1.104662 3.108127 4.339519 3.795347 3.898258 5.209560 4.505724 5.390575 6.447656 5.881832 5.195779 6.513668 6.239450 5.466127 3.175956 2.525107 3.760854 1.788203 0.000000 3.462502 4.544379 5.082375 5.561159 4.133377 2.188085 2.865751 3.683129 5.762029 6.396771 6.462726 2.791040 1.105556 3.802240 3.790447 2.600071 3.380731 4.550164 5.834801 6.801879 7.438017 6.490934 6.201696 7.434977 6.756594 6.168252 2.629753 3.097935 3.818565 1.784132 1.786911 0.000000 2.222854 4.009800 0.993917 2.779738 2.569970 3.180298 4.464499 4.598816 1.983253 3.701424 3.999373 3.837648 3.129654 2.447853 4.970423 5.249691 4.572303 5.661321 2.284937 2.854193 4.391908 4.470131 3.435267 4.512308 4.821100 4.005291 4.772834 3.432130 4.301184 3.247977 2.588022 4.178977 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:10,11,12,13,7,8,9,5,4,6,3,2,1/E:(1,2)(3,4)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s6;s2s7;s3s4;s4;s4;s6;s6;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1286057 0.6132086 0.5064071 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= 7021 NPrTT= 34786 LenC2= 6749 LenP2D= 22856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.605298473064 -617.696417564127 -0.091119091064 -617.911051023200 -0.214633459072 -617.918221031499 -0.007170008300 -617.922130580733 -0.003909549234 -617.922174777176 -0.000044196442 -617.922182191085 -0.000007413910 -617.922180309143 0.000001881943 -617.922180750705 -0.000000441562 -617.922180731476 0.000000019229 -617.922180783437 -0.000000051960 -617.922180785267 -0.000000001831 -617.922180785471 -0.000000000204 -617.922180785477 -0.000000000006 -617.922180785474 0.000000000003 -617.922180785 15 6.148255629070e+02 -3.319569745214e+03 1.148349622991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149974. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.06D+02 1.75D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 1.41D+01 4.37D-01. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 1.59D-02 1.43D-02. 99 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 4.18D-06 1.67D-04. 45 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 1.61D-10 1.41D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 1.13D-14 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.892 1.536 112.704 -0.991 0.560 104.522 193.805 0.471 180.359 -3.552 -1.300 171.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704.400S 2018-02-16T00:44:52.000+01:00 -18.76909 -18.76853 -18.73901 -9.98856 -9.97190 -9.95179 -9.92539 -9.90885 -9.90759 -9.89858 -9.89169 -9.87218 -9.87067 -0.96944 -0.91159 -0.90232 -0.75469 -0.71905 -0.67234 -0.63552 -0.61026 -0.60399 -0.59288 -0.56989 -0.50021 -0.48740 -0.45135 -0.43790 -0.43298 -0.42515 -0.40605 -0.40396 -0.38847 -0.37999 -0.36981 -0.35942 -0.34848 -0.34316 -0.33567 -0.32876 -0.32347 -0.31955 -0.30920 -0.30650 -0.30142 -0.28705 -0.27124 -0.26691 -0.25582 -0.22028 -0.21770 -0.19999 0.04235 0.05000 0.06298 0.08137 0.08688 0.09864 0.10890 0.11587 0.11725 0.12212 0.12351 0.13020 0.13376 0.14240 0.15230 0.15985 0.16405 0.16783 0.17069 0.17899 0.18034 0.18565 0.18997 0.19269 0.19842 0.20379 0.20723 0.21003 0.21974 0.22897 0.23974 0.24466 0.25550 0.26484 0.28339 0.29405 0.30351 0.30619 0.31673 0.32338 0.32847 0.33962 0.35427 0.36557 0.36805 0.37542 0.38199 0.39060 0.40440 0.41309 0.42278 0.42883 0.43636 0.44466 0.47530 0.50083 0.50564 0.52630 0.53999 0.55619 0.58289 0.60497 0.65430 0.66809 0.70519 0.79594 0.84049 0.84993 0.86920 0.88637 0.89487 0.91206 0.91502 0.94884 0.94980 0.96500 0.97908 1.00006 1.02018 1.03637 1.06063 1.06890 1.08021 1.09139 1.10428 1.10626 1.12244 1.13451 1.14238 1.15457 1.16188 1.17381 1.19678 1.22554 1.24472 1.27131 1.29047 1.30544 1.31716 1.34351 1.38022 1.44295 1.71544 1.77427 1.84336 22.42910 22.51082 22.55185 22.59044 22.62698 22.63547 22.63606 22.65732 22.66285 22.70368 41.51992 41.55603 41.58117 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 O O O 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 -0.318017 -0.243773 -0.451361 0.276624 -0.036777 0.361975 -0.416087 -0.346676 -0.400089 -0.756134 -0.745751 -0.727517 -0.723003 0.216272 0.229824 0.201724 0.192267 0.232744 0.209352 0.210305 0.212730 0.234004 0.231697 0.203470 0.239837 0.228038 0.202885 0.225257 0.235120 0.221800 0.226344 0.221241 0.351676 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 O C C C C C C C C C C -0.318017 -0.243773 -0.099684 0.276624 0.179495 0.361975 0.015460 0.078334 0.019568 -0.077702 -0.074406 -0.064255 -0.053618 0.00000 1.39551607e+00 -4.94294636e-01 -6.90595196e-03 1.32892007e+02 1.53557967e+00 1.12703636e+02 -9.91386864e-01 5.60429939e-01 1.04522486e+02 -15.7107 -0.0008 -0.0006 -0.0005 5.3341 14.2108 50.0771 88.1863 102.2336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9315 88.1377 102.2095 135.4602 155.9884 162.5063 200.6438 212.1849 219.9654 231.7204 250.4402 275.0370 298.3953 311.7842 324.0362 329.5999 383.7428 417.7659 447.1810 458.4571 474.8294 521.3622 530.4074 573.1796 632.1887 718.5903 783.9122 829.5587 850.7868 892.1235 902.2440 906.4179 911.9255 924.1405 945.3085 958.3428 976.8574 983.3653 987.6505 1004.4145 1026.7991 1043.4185 1057.4939 1132.6423 1141.4507 1185.1743 1214.0373 1226.3934 1233.4435 1246.6420 1261.6525 1264.9019 1331.3033 1342.3390 1349.4728 1351.4379 1361.0159 1369.7531 1373.0785 1378.6220 1393.0450 1397.1695 1438.3603 1453.9859 1455.3248 1462.6952 1465.4188 1469.8890 1473.2607 1475.9402 1478.1381 1486.4590 1491.8315 2927.6053 2948.8493 2977.5687 2982.1663 2984.7936 2987.9584 2988.6223 2996.9467 3061.1938 3069.2250 3073.1524 3076.7077 3078.6767 3082.9777 3086.0052 3086.4741 3089.1630 3097.5933 3102.0634 3508.2679 3.5251 3.4272 3.3559 2.8406 1.7511 1.5289 1.4133 1.1328 1.8197 1.4882 1.6050 2.5493 2.4573 2.7269 2.3528 2.6315 2.2996 2.8323 2.7777 3.2395 3.1719 3.1719 1.6363 1.6820 3.5350 3.7777 2.8743 3.2938 3.0679 2.1162 3.8274 2.4710 2.0648 1.5775 1.5427 1.6048 1.6607 1.9830 2.0437 2.1258 1.4900 1.7354 3.7003 1.5066 1.7246 1.7357 2.2453 2.6516 1.6804 2.1812 1.7706 2.0982 1.1574 1.4738 1.2500 1.4949 1.2645 1.2090 1.2140 1.2444 1.2101 1.2254 1.0856 1.0718 1.0590 1.0640 1.0605 1.0681 1.0494 1.0648 1.0526 1.0553 1.0649 1.0828 1.0690 1.0351 1.0419 1.0363 1.0561 1.0378 1.0584 1.1011 1.1027 1.0998 1.0987 1.0990 1.0970 1.0999 1.0987 1.0991 1.0999 1.0993 1.0650 0.0052 0.0157 0.0207 0.0307 0.0251 0.0238 0.0335 0.0300 0.0519 0.0471 0.0593 0.1136 0.1289 0.1562 0.1456 0.1684 0.1995 0.2912 0.3273 0.4012 0.4214 0.5080 0.2712 0.3256 0.8324 1.1493 1.0407 1.3355 1.3084 0.9923 1.8357 1.1961 1.0117 0.7938 0.8122 0.8684 0.9337 1.1298 1.1746 1.2636 0.9256 1.1132 2.4381 1.1388 1.3239 1.4364 1.9498 2.3498 1.5063 1.9973 1.6605 1.9779 1.2087 1.5646 1.3411 1.6087 1.3800 1.3365 1.3486 1.3935 1.3836 1.4094 1.3233 1.3350 1.3215 1.3412 1.3418 1.3596 1.3420 1.3666 1.3549 1.3739 1.3963 5.4677 5.4768 5.4069 5.4595 5.4394 5.5555 5.4612 5.6007 6.0792 6.1199 6.1195 6.1280 6.1374 6.1434 6.1715 6.1667 6.1798 6.2178 6.2325 7.7228 1.7401 2.1456 4.2068 0.8120 2.6430 3.0786 0.5400 0.1415 0.9848 0.4400 0.7202 0.0755 3.4695 4.7863 0.5086 2.2995 2.4509 2.6490 5.9487 2.3234 1.1072 2.3979 78.8868 102.0290 3.5025 5.6929 11.8895 8.2645 6.7305 5.4265 80.3875 36.5591 5.2195 14.1295 15.4769 14.6901 2.3520 48.6484 54.1626 30.8826 0.5070 29.2767 88.7561 40.4549 27.1658 30.4159 9.6766 6.0080 8.7494 11.2195 27.6459 11.4825 6.3427 3.9649 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