Gaussian 09 GINC-KIMIK2034 CBGUSER 000182990 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.05246999999986 0 1 AuxInfo=1/0/N:7,8,14,15,16,17,9,10,11,5,13,18,6,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9)(16,17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33IOOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5s7;s2s6;s3s6;s4s6;s2s3s4;s12;s13;s13;s14;s15;s1s16s17;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11798.inp" -scrdir="/scratch/" chk=000182990.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182990 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 33 127 16 16 16 12 12 12 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 1 126.9004000 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 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 5 0 0 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 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 R35 R36 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 9 12 10 12 11 12 6 7 8 19 9 10 11 8 20 21 22 23 24 25 26 27 28 29 13 14 15 16 30 17 31 18 32 18 33 2.1186 1.4541 1.4253 1.4536 1.4254 1.4538 1.4239 1.5113 1.5217 1.5217 1.1016 1.5462 1.5484 1.5483 1.5134 1.0889 1.0878 1.0877 1.0889 1.1027 1.1025 1.1023 1.1027 1.1025 1.1023 1.5022 1.4015 1.4014 1.399 1.0931 1.399 1.0932 1.3932 1.0911 1.3932 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 10 11 6 6 6 7 8 5 5 5 9 9 10 5 5 8 8 20 5 5 7 7 22 2 2 2 6 6 24 3 3 3 6 6 26 4 4 4 6 6 28 2 2 2 3 3 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 3 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 12 12 7 8 19 19 19 9 10 11 10 11 11 20 21 20 21 21 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 6 28 29 28 29 29 3 4 13 4 13 13 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 113.864 113.8033 113.8634 121.7778 121.7991 111.3552 116.7616 116.7499 115.2376 111.03 111.0732 106.1853 106.2155 106.5848 119.0991 120.2698 119.6861 119.7546 110.1278 120.2805 119.0905 119.7548 119.683 110.1282 108.7796 105.0245 105.072 113.3296 113.3248 110.612 108.8186 105.1226 105.3179 113.3703 113.0529 110.5108 108.7789 105.3639 105.1153 113.0828 113.4038 110.4469 108.7506 108.6976 110.4432 108.8098 110.4118 109.6855 119.6009 119.6229 120.7748 119.6185 119.7496 120.631 119.6199 119.7471 120.632 118.9888 119.8671 121.1441 118.9882 119.8682 121.1436 118.9952 118.995 122.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 12 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 7 7 7 8 8 8 19 19 19 6 6 19 19 6 6 19 19 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 20 20 21 21 2 2 3 3 4 4 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 24 25 3 4 13 6 26 27 2 4 13 6 28 29 2 3 13 9 10 11 9 10 11 9 10 11 20 21 20 21 22 23 22 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 22 23 22 23 14 15 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 0.0673 -121.5578 121.7136 59.1053 -59.2122 -179.5889 -0.3145 -122.0638 121.1705 -58.9015 59.3452 179.7734 0.259 -121.2665 122.0227 58.9644 -59.3158 179.8088 36.0368 -84.7186 156.8657 -35.5767 -156.332 85.2522 -179.7749 59.4697 -58.946 139.6465 -1.6904 -2.7407 -144.0776 1.6598 -139.6814 144.0621 2.7209 179.9836 -63.6035 63.5147 -56.6555 59.7574 -173.1244 56.5442 172.9571 -59.9247 -177.2061 -60.6218 66.1565 56.8324 173.4167 -59.805 -56.1121 60.4722 -172.7495 177.2174 -66.0961 60.6481 -56.7728 59.9138 -173.3421 56.151 172.8375 -60.4183 -141.4438 0.0092 0.0129 141.4659 30.3296 -150.0928 150.6445 -29.7779 -89.4534 90.1242 179.5633 -0.7881 -0.0093 179.6393 -179.5646 0.792 0.008 -179.6355 -0.0433 179.9748 -179.6888 0.3294 0.046 -179.9693 179.6862 -0.3291 -179.9193 0.1003 0.0623 -179.9181 179.918 -0.1016 -0.0665 179.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 9453 NPrTT= 47686 LenC2= 8662 LenP2D= 28723. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 7.99D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00143 0.00466 0.01052 0.01085 0.01594 0.01802 0.01873 0.02087 0.02105 0.02110 0.02123 0.02144 0.02150 0.02166 0.02181 0.02244 0.02965 0.03349 0.03676 0.03890 0.04091 0.04209 0.04863 0.05243 0.05533 0.05715 0.05741 0.07024 0.07735 0.08010 0.09089 0.09785 0.10351 0.10433 0.10810 0.11033 0.11339 0.11482 0.11722 0.11824 0.12087 0.13671 0.14444 0.15104 0.15877 0.15981 0.16001 0.16115 0.16687 0.17687 0.19577 0.19655 0.21967 0.22499 0.23275 0.23998 0.24886 0.24999 0.26296 0.26439 0.26822 0.26923 0.27235 0.29306 0.32027 0.32832 0.33315 0.33376 0.33397 0.33424 0.33474 0.33480 0.33714 0.34237 0.34460 0.34488 0.34688 0.34741 0.34832 0.34952 0.35048 0.35286 0.35821 0.36396 0.38332 0.40398 0.41765 0.43011 0.45515 0.46604 0.46916 0.49221 RFO step: Lambda=-1.23621741D-08. 1 2 0.00048328 0.00000012 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4.07724 2.81930 2.77526 2.81982 2.75712 2.82256 2.78815 2.88304 2.90616 2.90578 2.07599 2.93079 2.93488 2.93471 2.90441 2.06601 2.06833 2.06734 2.06619 2.08561 2.09108 2.08601 2.09063 2.08621 2.09324 2.84843 2.67029 2.66827 2.66815 2.06666 2.66998 2.06591 2.66805 2.06597 2.66769 2.06643 1.92050 1.91383 1.91294 2.14000 2.14601 1.95970 2.00175 2.00721 2.01203 1.93943 1.94143 1.86136 1.84507 1.85501 2.05704 2.07399 2.06628 2.05377 1.98768 2.06960 2.06093 2.05062 2.06730 1.98916 1.88945 1.84201 1.90038 1.96923 1.94260 1.91619 1.89911 1.85100 1.90332 1.94893 1.94411 1.91451 1.89595 1.85320 1.90438 1.94881 1.94239 1.91641 1.91144 1.89613 1.91050 1.90891 1.93068 1.90581 2.07843 2.11192 2.09253 2.10140 2.08630 2.09540 2.09989 2.08485 2.09841 2.07776 2.09780 2.10762 2.07898 2.09670 2.10750 2.08157 2.08578 2.11582 -0.40140 -2.51411 1.71293 1.28259 -0.80142 -2.88113 -0.39360 -2.49247 1.73021 -0.79712 1.27901 -2.90437 -0.38940 -2.48768 1.73101 1.27638 -0.80922 -2.92416 0.83888 -1.28122 2.93893 -0.43419 -2.55429 1.66586 -2.94928 1.21380 -0.84924 2.43464 -0.08673 -0.04638 -2.56775 0.07891 -2.44467 2.57870 0.05513 -2.90424 -0.87233 1.29095 -0.74247 1.28945 -2.83046 1.22697 -3.02430 -0.86102 -2.87159 -0.83438 1.31283 1.20558 -3.04040 -0.89318 -0.75703 1.28018 -2.85579 -2.96608 -0.92820 1.22014 -0.77004 1.26784 -2.86701 1.20383 -3.04148 -0.89314 -2.50717 -0.00438 -0.00386 2.49893 0.78323 -2.38470 2.89105 -0.27688 -1.29048 1.82477 3.11757 -0.03822 0.00202 3.12941 -3.11730 0.03406 -0.00226 -3.13408 -0.00133 3.13834 -3.12865 0.01102 0.00181 -3.13876 3.13356 -0.00701 3.13754 0.00090 -0.00212 -3.13876 -3.13777 -0.00114 0.00279 3.13942 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 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0.00002 0.00002 0.00003 0.00000 -0.00005 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00006 0.00007 -0.00006 -0.00007 0.00003 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00008 0.00008 0.00006 0.00004 -0.00005 -0.00003 -0.00008 0.00014 0.00014 0.00013 -0.00011 -0.00009 0.00002 0.00037 0.00034 0.00032 0.00030 0.00028 0.00026 0.00027 0.00024 0.00022 -0.00013 -0.00016 -0.00005 -0.00008 0.00011 0.00014 0.00014 0.00017 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00008 -0.00005 -0.00010 -0.00008 -0.00004 -0.00009 -0.00003 0.00001 -0.00005 -0.00003 -0.00005 -0.00001 -0.00008 -0.00009 -0.00006 -0.00009 -0.00011 -0.00007 0.00015 0.00007 0.00004 -0.00003 -0.00089 -0.00092 -0.00091 -0.00094 -0.00101 -0.00105 -0.00007 -0.00007 -0.00004 -0.00003 0.00005 0.00014 0.00001 0.00010 0.00001 0.00005 0.00001 0.00005 0.00004 0.00003 -0.00005 -0.00006 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00005 4.07723 2.81932 2.77523 2.81979 2.75723 2.82255 2.78801 2.88301 2.90613 2.90575 2.07599 2.93082 2.93491 2.93471 2.90439 2.06600 2.06834 2.06735 2.06620 2.08561 2.09107 2.08602 2.09064 2.08621 2.09324 2.84842 2.67029 2.66826 2.66816 2.06665 2.66998 2.06592 2.66804 2.06597 2.66770 2.06643 1.92050 1.91385 1.91302 2.14007 2.14606 1.95967 2.00167 2.00721 2.01199 1.93948 1.94146 1.86137 1.84504 1.85498 2.05720 2.07391 2.06642 2.05364 1.98762 2.06960 2.06101 2.05058 2.06739 1.98908 1.88948 1.84200 1.90034 1.96924 1.94262 1.91618 1.89913 1.85102 1.90335 1.94893 1.94406 1.91450 1.89596 1.85318 1.90437 1.94882 1.94239 1.91644 1.91143 1.89619 1.91057 1.90885 1.93061 1.90584 2.07850 2.11184 2.09254 2.10139 2.08630 2.09541 2.09988 2.08486 2.09840 2.07775 2.09779 2.10764 2.07898 2.09669 2.10752 2.08157 2.08578 2.11582 -0.40138 -2.51412 1.71296 1.28257 -0.80140 -2.88121 -0.39352 -2.49242 1.73025 -0.79717 1.27898 -2.90446 -0.38925 -2.48754 1.73115 1.27627 -0.80931 -2.92414 0.83925 -1.28088 2.93924 -0.43388 -2.55402 1.66611 -2.94901 1.21404 -0.84902 2.43451 -0.08689 -0.04644 -2.56783 0.07902 -2.44452 2.57884 0.05530 -2.90428 -0.87236 1.29094 -0.74246 1.28946 -2.83043 1.22694 -3.02433 -0.86103 -2.87167 -0.83443 1.31273 1.20551 -3.04043 -0.89328 -0.75706 1.28019 -2.85584 -2.96611 -0.92824 1.22013 -0.77012 1.26775 -2.86707 1.20374 -3.04158 -0.89321 -2.50703 -0.00431 -0.00382 2.49890 0.78235 -2.38562 2.89014 -0.27782 -1.29149 1.82372 3.11749 -0.03829 0.00198 3.12938 -3.11725 0.03419 -0.00225 -3.13398 -0.00132 3.13840 -3.12864 0.01107 0.00185 -3.13873 3.13351 -0.00707 3.13756 0.00094 -0.00214 -3.13877 -3.13782 -0.00120 0.00275 3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002279 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.837451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 9 12 10 12 11 12 6 7 8 19 9 10 11 8 20 21 22 23 24 25 26 27 28 29 13 14 15 16 30 17 31 18 32 18 33 2.1576 1.4919 1.4686 1.4922 1.459 1.4936 1.4754 1.5256 1.5379 1.5377 1.0986 1.5509 1.5531 1.553 1.5369 1.0933 1.0945 1.094 1.0934 1.1037 1.1066 1.1039 1.1063 1.104 1.1077 1.5073 1.4131 1.412 1.4119 1.0936 1.4129 1.0932 1.4119 1.0933 1.4117 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 10 11 6 6 6 7 8 5 5 5 9 9 10 5 5 8 8 20 5 5 7 7 22 2 2 2 6 6 24 3 3 3 6 6 26 4 4 4 6 6 28 2 2 2 3 3 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 3 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 12 12 7 8 19 19 19 9 10 11 10 11 11 20 21 20 21 21 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 6 28 29 28 29 29 3 4 13 4 13 13 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 110.0365 109.6543 109.6035 122.6131 122.9573 112.2826 114.6921 115.0044 115.2808 111.1214 111.2356 106.648 105.7149 106.284 117.8595 118.8307 118.3891 117.6723 113.8857 118.5794 118.0825 117.4918 118.4477 113.9706 108.2577 105.5393 108.8838 112.8286 111.303 109.7894 108.8111 106.0543 109.0523 111.6655 111.3891 109.6936 108.6297 106.1807 109.1132 111.6586 111.2907 109.8024 109.5176 108.6403 109.4637 109.3726 110.6199 109.1948 119.0855 121.0042 119.8931 120.4011 119.5364 120.0574 120.3146 119.4533 120.2298 119.0467 120.1952 120.758 119.1168 120.1321 120.7511 119.2654 119.5065 121.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 7 7 7 8 8 8 19 19 19 6 6 19 19 6 6 19 19 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 20 20 21 21 2 2 3 3 4 4 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 24 25 3 4 13 6 26 27 2 4 13 6 28 29 2 3 13 9 10 11 9 10 11 9 10 11 20 21 20 21 22 23 22 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 22 23 22 23 14 15 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 -22.9987 -144.0481 98.1436 73.4872 -45.918 -165.0763 -22.5515 -142.8083 99.1334 -45.6715 73.2821 -166.4084 -22.3107 -142.5336 99.1797 73.1313 -46.3646 -167.5419 48.0644 -73.4087 168.3881 -24.8772 -146.3502 95.4466 -168.9815 69.5455 -48.6577 139.4948 -4.9691 -2.6574 -147.1213 4.5211 -140.069 147.7489 3.1587 -166.4007 -49.9807 73.9662 -42.5402 73.8798 -162.1733 70.3003 -173.2797 -49.3328 -164.5299 -47.8066 75.2196 69.0748 -174.2019 -51.1757 -43.3745 73.3488 -163.625 -169.9438 -53.1817 69.909 -44.1202 72.6419 -164.2674 68.9741 -174.2638 -51.1731 -143.6504 -0.2511 -0.2211 143.1782 44.876 -136.633 165.645 -15.8641 -73.9393 104.5517 178.6236 -2.1899 0.1155 179.3021 -178.6082 1.9513 -0.1293 -179.5698 -0.0763 179.8139 -179.2586 0.6316 0.1037 -179.8376 179.5399 -0.4015 179.7681 0.0517 -0.1215 -179.8379 -179.7811 -0.0653 0.1599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.05246999999986 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03495 0.95834 0.71558 1.06846 1.05829 0.28935 0.84249 0.85491 0.00857 0.03906 0.03199 1.13229 0.85934 0.93854 0.90223 0.99561 1.10919 1.34657 0.22224 0.27793 0.45616 1.13228 0.85935 0.93782 0.90296 1.01554 1.22034 1.21680 0.24040 0.35974 0.35448 1.13232 0.85933 0.94252 0.89260 1.01305 1.33211 1.10231 0.23547 0.44250 0.25803 1.17419 0.81418 0.72695 0.55941 0.85368 0.89850 0.91122 0.06648 0.14071 0.11171 1.17426 0.81398 0.72357 0.49669 0.88925 0.86314 0.86508 0.07463 -0.03234 -0.05460 1.17418 0.81439 0.73167 0.59076 0.92236 0.91787 0.85837 0.20390 0.20016 0.09937 1.17418 0.81438 0.73162 0.59155 0.92229 0.90432 0.87197 0.20379 0.17543 0.12396 1.17437 0.81405 0.74280 0.62729 0.70321 0.91916 0.97902 0.05993 0.10861 0.23060 1.17439 0.81401 0.74397 0.62262 0.70024 0.94812 0.94656 0.05728 0.17198 0.15717 1.17439 0.81403 0.74463 0.61724 0.70347 0.97455 0.91827 0.05838 0.22385 0.10196 1.17459 0.81374 0.77769 0.46116 0.94221 0.74503 0.74864 0.02820 0.10840 0.09057 1.17428 0.81379 0.75752 0.39052 0.88759 0.92757 0.81327 -0.16712 -0.20020 0.17760 1.17437 0.81396 0.75582 0.54718 0.92870 0.93024 0.76399 0.05395 0.16755 0.22108 1.17437 0.81396 0.75588 0.54724 0.92494 0.93317 0.76472 0.03808 0.19255 0.21201 1.17436 0.81406 0.75581 0.50185 0.92333 0.92185 0.78580 -0.05460 0.12585 0.21139 1.17436 0.81406 0.75578 0.50232 0.92810 0.91707 0.78581 -0.02793 0.09630 0.21382 1.17451 0.81399 0.74946 0.65584 0.78340 0.94011 0.82426 0.05990 0.08758 0.26498 0.51505 0.24476 0.51526 0.24011 0.51612 0.25201 0.51620 0.25217 0.51524 0.24013 0.51791 0.25820 0.51818 0.26032 0.51742 0.26392 0.51631 0.25727 0.51655 0.25931 0.51739 0.26391 0.51141 0.22054 0.51125 0.21959 0.51525 0.23270 0.51524 0.23267 6.2184 0.2700 0.0098 6.2242 -114.3032 -114.1079 -123.7009 1.3187 0.5385 -2.8431 3.0675 3.2628 -6.3302 1.3187 0.5385 -2.8431 341.6277 13.2981 -1.4311 79.3052 16.1710 1.8542 106.0899 -0.2714 4.1545 8.6264 -10139.5703 -633.8052 -468.7358 23.4826 42.1823 -34.7248 19.6792 16.9337 40.2849 -1773.5639 -1814.0919 -188.5625 -23.8515 12.6515 -21.4258 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 0 343.05246999999986 AuxInfo=1/0/N:7,8,14,15,16,17,9,10,11,5,13,18,6,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9)(16,17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33IOOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5s7;s2s6;s3s6;s4s6;s2s3s4;s12;s13;s13;s14;s15;s1s16s17;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.103384 0.000000 7.144317 2.391073 0.000000 7.076760 2.391406 2.394511 0.000000 10.547096 3.852000 3.817344 3.828777 0.000000 9.022620 2.465949 2.476527 2.474808 1.525641 0.000000 11.488849 4.521214 4.762459 5.130130 1.537872 2.687324 0.000000 11.483085 4.554779 5.138186 4.762861 1.537670 2.691552 1.536948 0.000000 8.534242 1.491907 2.974397 2.683598 2.598814 1.550910 3.212137 3.081529 0.000000 8.580395 2.680001 1.492184 2.964923 2.539143 1.553074 3.346245 3.925862 2.489475 0.000000 8.529981 2.960173 2.693617 1.493635 2.540799 1.552980 3.994463 3.559234 2.474221 2.485229 0.000000 6.477015 1.468605 1.459004 1.475424 4.071345 2.546941 5.087286 5.105498 2.425687 2.412430 2.426226 0.000000 4.970108 2.429825 2.439196 2.431311 5.578577 4.054086 6.560624 6.576370 3.740878 3.745334 3.745572 1.507322 0.000000 4.432688 2.867135 3.740356 3.113381 6.384824 4.887078 7.305576 7.140763 4.197162 4.882416 4.530539 2.517841 1.413055 0.000000 4.436472 3.638504 2.775604 3.413299 6.421828 4.943773 7.416300 7.595526 4.907949 4.259496 4.604098 2.541322 1.411985 2.445239 0.000000 3.102719 4.226352 4.879930 4.384750 7.779468 6.271705 8.696857 8.552199 5.595616 6.146630 5.847950 3.821874 2.451433 1.411923 2.831279 0.000000 3.106166 4.786640 4.182117 4.604086 7.810596 6.316685 8.791184 8.938283 6.150304 5.661748 5.905898 3.837531 2.450285 2.829390 1.412893 2.460250 0.000000 2.157581 5.006201 5.039462 4.982548 8.389911 6.865420 9.344661 9.345077 6.421411 6.456401 6.417314 4.319485 2.812539 2.433647 2.435196 1.411870 1.411682 0.000000 10.976352 4.654999 4.123254 4.164862 1.098565 2.192130 2.232353 2.235914 3.547113 2.891719 2.730965 4.574026 6.050212 6.974181 6.737754 8.334735 8.137302 8.831175 0.000000 12.387841 5.523455 5.470698 6.016418 2.265327 3.566153 1.093283 2.270532 4.271301 3.990306 4.787548 5.983184 7.457556 8.290115 8.205155 9.670809 9.598214 10.243352 2.508296 0.000000 11.160245 4.160036 4.689916 5.278436 2.277362 2.907899 1.094511 2.263326 2.981834 3.359488 4.390565 4.962822 6.349661 7.022950 7.229731 8.381213 8.556754 9.052033 3.145894 1.833649 0.000000 11.146141 4.215688 5.303287 4.667965 2.273914 2.909888 2.260833 1.093990 2.738448 4.271864 3.713419 4.989192 6.372156 6.731300 7.527893 8.126069 8.801734 9.048411 3.147919 3.151669 2.550266 0.000000 12.380419 5.570376 6.016136 5.489059 2.267773 3.573662 2.271276 1.093381 4.107447 4.797112 4.175121 6.010980 7.482505 8.046937 8.477720 9.453233 9.825380 10.245595 2.517492 2.577600 3.152862 1.834178 0.000000 9.135801 2.079920 3.588098 3.757688 2.837835 2.225208 2.878292 3.065450 1.103657 2.878240 3.471114 3.264506 4.482319 4.894684 5.589189 6.240305 6.802303 7.064496 3.895366 3.921547 2.306640 2.672627 4.152387 0.000000 8.766633 2.125759 3.830784 2.806105 2.993903 2.208333 3.668092 3.057885 1.106551 3.456497 2.631103 2.991101 4.164849 4.335813 5.458522 5.715720 6.613428 6.705413 3.911933 4.747676 3.569313 2.429550 3.957332 1.808164 0.000000 9.188301 3.752221 2.087148 3.565029 2.723704 2.212786 3.573361 4.241557 3.475220 1.103868 2.852940 3.251344 4.490765 5.733548 4.765371 6.939168 6.158731 7.103171 2.650647 3.951700 3.816158 4.816453 4.939716 3.852713 4.354882 0.000000 8.866785 2.823597 2.127981 3.834050 2.935991 2.211156 3.222303 4.123832 2.667203 1.106313 3.457093 2.988659 4.186852 5.239865 4.686592 6.467377 6.025350 6.785588 3.466174 3.826965 2.917844 4.412936 5.076100 2.622689 3.753377 1.807079 0.000000 9.104015 3.558321 3.764996 2.090149 2.764322 2.212699 4.187693 3.343592 2.834495 3.472661 1.103977 3.266223 4.485073 5.017068 5.465430 6.322739 6.686706 7.039153 2.955347 4.993196 4.686386 3.374151 3.780534 3.811851 2.552860 3.827648 4.357095 0.000000 8.822629 3.831372 2.838687 2.131058 2.892759 2.210873 4.398244 4.109084 3.449949 2.659615 1.107694 3.003376 4.195122 5.164059 4.755923 6.385924 6.059053 6.752485 2.657293 4.996106 4.931467 4.494911 4.568187 4.364229 3.720018 2.589965 3.745299 1.809506 0.000000 5.278075 2.601136 4.105537 3.086083 6.093602 4.680075 6.948005 6.633553 3.743819 4.985118 4.385651 2.710054 2.171729 1.093630 3.433223 2.176317 3.922942 3.428253 6.785255 7.987863 6.649614 6.088990 7.527063 4.417510 3.659826 5.924842 5.309983 4.678770 5.200342 0.000000 5.284069 3.956490 2.391255 3.601515 6.160898 4.783165 7.152375 7.473755 5.047133 3.842130 4.516725 2.747351 2.169542 3.432469 1.093234 3.924453 2.178707 3.430250 6.346426 7.830619 7.031417 7.561688 8.321117 5.693249 5.732252 4.134440 4.298237 5.494094 4.454834 4.330393 0.000000 3.169187 4.891182 5.858029 5.141822 8.499300 7.025804 9.373799 9.130930 6.194621 7.045638 6.595677 4.694279 3.441961 2.177487 3.924539 1.093262 3.451579 2.183433 9.112551 10.387723 9.024851 8.597466 10.019329 6.795833 6.168759 7.890222 7.332717 6.940032 7.216670 2.509563 5.017701 0.000000 3.175170 5.733210 4.808442 5.470862 8.549902 7.097010 9.528611 9.764003 7.065027 6.285326 6.686557 4.717073 3.440760 3.922895 2.177887 3.451790 1.093506 2.183392 8.791027 10.268069 9.312324 9.704346 10.634616 7.692107 7.593168 6.645081 6.632865 7.519930 6.699034 5.016433 2.512246 4.356725 0.000000 1.5346825 0.0853318 0.0839974 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 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 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 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 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= 9453 NPrTT= 47686 LenC2= 8644 LenP2D= 28573. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 8.67D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -778.255963020302 -778.327694479882 -0.071731459580 -778.508274591308 -0.180580111426 -778.509181779576 -0.000907188268 -778.513316963915 -0.004135184339 -778.513631895939 -0.000314932024 -778.513681527314 -0.000049631375 -778.513683908292 -0.000002380978 -778.513683978386 -0.000000070094 -778.513683990917 -0.000000012531 -778.513683992362 -0.000000001445 -778.513683992588 -0.000000000226 -778.513683992589 -0.000000000001 -778.513683993 13 7.676555948321e+02 -4.437118490634e+03 1.577940399598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.44650035e+00 1.06219272e-01 3.83597951e-03 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 53 8 8 8 6 6 6 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 -0.012874371 -0.000809014 -0.000006315 -0.020200234 -0.025923938 -0.006181389 -0.023934669 0.016399830 -0.018780088 -0.023259601 0.006883045 0.027210280 -0.003982218 0.008228400 0.002000877 0.002978268 0.000879615 0.000085674 0.007372129 0.000755660 -0.014873509 0.007327215 -0.005970269 0.013413853 0.004877162 -0.002221715 -0.000203159 0.002945008 0.000665909 -0.001032272 0.004237211 0.000018415 0.001342577 0.001282885 0.000976000 -0.001930794 0.009325253 -0.000430505 -0.002555428 0.005790621 -0.005015343 0.002388208 0.005224220 0.006123463 -0.001000466 -0.000167964 -0.012949111 0.004186268 -0.001430523 0.012966440 -0.003667275 -0.010469322 -0.000486396 0.000012801 0.002237468 -0.002740636 -0.000657322 0.003962134 0.003845970 0.002427561 -0.005157869 -0.004372801 0.000166959 -0.005061569 -0.003920135 -0.002097070 0.003930619 0.004522524 -0.000368869 0.006938702 0.000000559 -0.000069317 0.007181943 0.000014222 0.000222721 0.008540036 0.001256685 0.000739366 0.008056345 0.000234581 -0.000148648 0.008242743 -0.000008437 0.000265848 0.008492621 0.001413402 -0.000034934 0.000148030 0.000126020 -0.000517111 0.000169750 -0.000464533 -0.000357381 -0.001282254 -0.000954956 0.000315902 -0.001439773 0.000957047 -0.000297547 0.027210280 0.007642979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.527046581961 -778.527066359643 -0.000019777682 -778.527066319154 0.000000040489 -778.527066444618 -0.000000125464 -778.527066457930 -0.000000013311 -778.527066458567 -0.000000000638 -778.527066458588 -0.000000000020 -778.527066458570 0.000000000018 -778.527066459 8 7.668150625699e+02 -4.407797217350e+03 1.563841008388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781673 -18.780740 -18.777298 -10.054911 -9.961532 -9.960432 -9.957966 -9.954477 -9.945981 -9.935135 -9.921691 -9.919942 -9.919732 -9.917061 -9.917017 -9.913453 -9.912809 -1.015026 -0.921799 -0.916571 -0.811850 -0.792267 -0.756192 -0.704697 -0.685332 -0.643926 -0.633222 -0.628789 -0.606031 -0.559136 -0.555181 -0.550105 -0.535388 -0.497808 -0.485171 -0.478609 -0.462055 -0.443258 -0.440421 -0.424209 -0.417768 -0.406627 -0.400640 -0.390596 -0.382312 -0.368608 -0.360543 -0.355759 -0.350773 -0.340646 -0.336955 -0.319471 -0.315442 -0.307755 -0.305805 -0.299431 -0.273711 -0.270245 -0.260176 -0.234399 -0.233939 -0.231780 -0.230788 -0.212735 -0.209489 -0.063432 -0.052626 -0.043485 0.031989 0.039758 0.042691 0.043510 0.052903 0.055781 0.065118 0.073446 0.077496 0.085048 0.093095 0.096486 0.100767 0.107284 0.117861 0.123275 0.130330 0.141113 0.151671 0.154245 0.156877 0.160456 0.165962 0.170346 0.179631 0.185408 0.190705 0.194850 0.209050 0.217835 0.222613 0.234152 0.242015 0.245276 0.247582 0.253471 0.268733 0.278958 0.284990 0.285659 0.290815 0.298194 0.301427 0.314726 0.321346 0.329067 0.337659 0.349317 0.355567 0.359001 0.364818 0.371213 0.375877 0.382833 0.389934 0.396183 0.401723 0.408149 0.410875 0.415776 0.419368 0.423392 0.434823 0.436570 0.445279 0.459378 0.471439 0.480430 0.483744 0.493007 0.497353 0.509011 0.521880 0.581403 0.615633 0.633958 0.648499 0.656694 0.662583 0.689375 0.708963 0.724743 0.766545 0.792310 0.811620 0.841006 0.844316 0.873736 0.887494 0.903160 0.917906 0.922537 0.927620 0.939515 0.945749 0.963181 0.981045 0.989926 0.994315 1.008248 1.051295 1.067096 1.077773 1.083716 1.099497 1.114999 1.128119 1.144643 1.160569 1.173051 1.175713 1.214721 1.216305 1.230130 1.253452 1.265179 1.297980 1.322517 1.336125 1.366162 1.379341 1.475739 1.728539 1.784047 1.990673 12.925745 22.299215 22.461060 22.502956 22.534813 22.562802 22.570728 22.573117 22.597207 22.611118 22.618201 22.663544 22.671930 22.693989 22.778425 41.533969 41.565524 41.650528 29.115769 29.116003 29.116151 15.961659 15.957640 15.957746 15.957696 15.957800 15.957057 15.957189 15.952318 15.957914 15.957214 15.954740 15.955172 15.954222 15.954253 2.187977 2.677437 2.681986 1.435676 1.488900 1.536622 1.529841 1.616769 1.142050 1.590972 1.608917 1.453631 1.401237 1.424263 1.573009 1.456298 1.169233 1.377354 1.500618 1.269465 1.210935 1.411874 1.279835 1.352493 1.347972 1.525304 1.427463 1.211743 1.266163 1.364184 1.431645 1.535340 1.082188 0.999167 1.678494 1.750274 1.607567 1.693787 1.788111 1.444640 1.589951 0.941270 1.986457 1.381819 0.908857 1.854722 2.490676 0.981802 1.254785 1.544674 1.405819 1.970513 1.966060 1.494441 0.304157 0.564609 0.348935 1.327536 1.138636 1.493404 1.631072 1.471552 1.973014 1.560709 1.217668 1.320586 1.406001 1.368469 1.871879 1.553070 1.657092 1.838026 1.795525 1.191885 1.848809 1.540006 1.419066 1.427643 1.402866 1.236068 1.481308 1.562256 1.362562 1.727351 1.497324 1.333640 1.542024 1.395552 1.446847 1.305193 1.477952 2.079424 1.628823 1.522531 1.646567 1.458253 1.464877 1.359656 1.591013 1.792484 1.665056 1.685484 1.379784 1.772400 2.310504 2.749223 1.645913 2.037773 2.378316 1.721258 1.892899 2.157733 2.186576 2.078251 2.023145 2.063911 2.006674 2.016045 1.769690 1.881259 1.693359 1.738021 2.266891 1.695739 2.042281 3.204559 1.994651 2.500542 2.599892 2.025906 2.227247 1.963857 2.162530 1.186012 2.736853 2.580970 2.568775 2.927712 2.705545 2.728835 2.850787 2.887137 2.865435 2.772946 2.888630 2.802177 2.834606 2.785982 2.956146 2.919359 2.906349 2.288282 2.877903 2.820645 2.822113 2.772908 2.723708 2.698036 2.795582 2.698745 2.783346 2.779201 2.748571 2.955636 2.835062 2.786084 2.666498 2.876527 2.889081 3.269988 2.997923 2.970330 2.980766 5.265109 5.454413 5.588720 2.832017 57.400034 57.407822 57.407423 57.402366 57.406034 57.393517 57.398304 57.396986 57.390134 57.385820 57.387890 57.388539 57.397163 57.383138 105.841798 105.839639 105.843652 7.668150625699D+02 PT6533.900S 2017-10-16T09:40:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 I O O O C C C 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 0.098031 -0.240119 -0.239710 -0.210225 -0.257037 0.186324 -0.513026 -0.513480 -0.359033 -0.336354 -0.330778 0.109775 0.425169 -0.356841 -0.356920 -0.159687 -0.159682 -0.354028 0.240196 0.244632 0.231870 0.231624 0.244630 0.223884 0.221499 0.218662 0.226416 0.224142 0.218703 0.268049 0.269167 0.252052 0.252096 0.00000 -9.96043 -9.95797 -9.95448 -9.94598 -9.93514 -9.92169 -9.91994 -9.91973 -9.91706 -9.91702 -9.91345 -9.91281 -1.01503 -0.92180 -0.91657 -0.81185 -0.79227 -0.75619 -0.70470 -0.68533 -0.64393 -0.63322 -0.62879 -0.60603 -0.55914 -0.55518 -0.55010 -0.53539 -0.49781 -0.48517 -0.47861 -0.46205 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03581 0.95709 0.70742 1.06678 1.05883 0.30150 0.84520 0.85729 0.00853 0.03877 0.03230 1.13244 0.85921 0.94956 0.92067 0.99796 1.11982 1.27944 0.24451 0.31016 0.42853 1.13241 0.85924 0.94595 0.92379 1.00669 1.14307 1.25614 0.25583 0.33496 0.39605 1.13247 0.85919 0.95251 0.91743 1.01316 1.32559 1.05145 0.25911 0.44883 0.26576 1.17423 0.81418 0.72619 0.56970 0.84864 0.89619 0.90254 0.06710 0.14027 0.12486 1.17430 0.81394 0.72484 0.49288 0.87953 0.86026 0.86240 0.07413 -0.03129 -0.05074 1.17423 0.81439 0.73131 0.59512 0.91520 0.91248 0.84929 0.21365 0.21347 0.09597 1.17423 0.81439 0.73134 0.60692 0.91584 0.88953 0.87208 0.19026 0.16065 0.14465 1.17441 0.81405 0.74058 0.64766 0.70717 0.91259 0.96309 0.06501 0.10945 0.22517 1.17443 0.81403 0.74249 0.63769 0.69106 0.94961 0.93442 0.05283 0.18307 0.15256 1.17443 0.81404 0.74189 0.63712 0.70596 0.95350 0.91738 0.06007 0.21245 0.11166 1.17469 0.81366 0.77136 0.49208 0.92585 0.73054 0.73361 0.02885 0.10624 0.08660 1.17431 0.81382 0.75479 0.42914 0.88468 0.91799 0.81380 -0.16665 -0.18400 0.16691 1.17440 0.81397 0.75681 0.54966 0.92219 0.92015 0.76634 0.05960 0.14738 0.21666 1.17439 0.81398 0.75474 0.56649 0.91714 0.92596 0.76774 0.04254 0.20435 0.22190 1.17440 0.81408 0.75631 0.51443 0.91426 0.91301 0.78604 -0.05953 0.13749 0.21477 1.17440 0.81408 0.75576 0.51761 0.92046 0.90649 0.78597 -0.02549 0.09268 0.21398 1.17457 0.81400 0.75001 0.66499 0.76646 0.92579 0.81923 0.07816 0.08997 0.25729 0.51637 0.24551 0.51348 0.23843 0.51332 0.25495 0.51434 0.25070 0.51318 0.24217 0.51643 0.25566 0.51510 0.26114 0.51542 0.26193 0.51411 0.25934 0.51418 0.25817 0.51438 0.26894 0.51173 0.22865 0.51106 0.21346 0.51383 0.23667 0.51374 0.23683 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 I O O O C C C 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 0.090477 -0.242289 -0.254132 -0.225499 -0.263903 0.199750 -0.515100 -0.499879 -0.359192 -0.332188 -0.328503 0.136516 0.395218 -0.327158 -0.389223 -0.165259 -0.155927 -0.340482 0.238116 0.248094 0.231725 0.234957 0.244646 0.227916 0.223757 0.222656 0.226557 0.227656 0.216674 0.259614 0.275474 0.249504 0.249426 0.00000 2.44207859e+00 1.01480024e-01 2.32762065e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2071 0.2579 0.0592 6.2128 -112.8967 -114.8731 -124.2170 1.4018 1.0904 -3.1911 4.4322 2.4558 -6.8880 1.4018 1.0904 -3.1911 351.9308 11.5522 -1.8608 82.4514 18.5644 4.2385 107.3114 3.1962 5.1839 10.5096 -10322.6777 -646.2487 -484.2947 23.9120 58.9993 -53.3652 23.8221 16.4343 45.9432 -1813.2451 -1863.0604 -191.7984 -29.4410 10.7120 -23.4779 0 -778.5270665 5.233E-9 1.41E-5 3.2952434,1.8258298,-5.1210732,1.0421959,0.8106685,-2.3725046 C01 [X(C14H15I1O3)] 2.4420786 0.10148 0.0232762 @ 0.000002477 -0.000005411 0.000010974 -0.000004117 -0.000020563 -0.000001964 0.000012277 0.000014663 -0.000014613 0.000002837 0.000010279 -0.000042583 -0.000028761 -0.000034035 -0.000018544 0.000047151 0.000019995 0.000004954 0.000023915 0.000034965 0.000022665 -0.000005466 0.000019600 -0.000014984 0.000013783 -0.000005942 0.000005030 -0.000023389 0.000009470 -0.000011757 -0.000002264 0.000004077 0.000005006 -0.000029600 -0.000014602 0.000058913 0.000008847 0.000011566 0.000002382 -0.000002027 -0.000011083 0.000008709 0.000008317 -0.000006975 0.000005058 0.000000745 -0.000004586 0.000007046 -0.000002828 -0.000004883 0.000000044 -0.000002185 -0.000004696 0.000009682 0.000002086 0.000007581 -0.000012725 -0.000004203 -0.000008491 -0.000025084 -0.000008338 -0.000009567 -0.000001732 0.000003163 0.000001242 0.000005450 0.000003177 -0.000002798 0.000003005 -0.000002350 -0.000001261 0.000003920 -0.000003202 0.000003718 0.000003515 -0.000002902 0.000001061 -0.000008067 -0.000000846 -0.000011004 -0.000003460 -0.000003909 0.000006476 -0.000004666 -0.000002637 0.000008257 -0.000011993 0.000002002 0.000002629 0.000009278 -0.000001621 -0.000003402 -0.000008032 0.000002553 -0.000001996 0.000016564 -0.000002681 -0.000004283 -0.000001992 343.05246999999986 AuxInfo=1/0/N:7,8,14,15,16,17,9,10,11,5,13,18,6,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9)(16,17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33IOOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5s7;s2s6;s3s6;s4s6;s2s3s4;s12;s13;s13;s14;s15;s1s16s17;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000182990 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15IO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.05246999999986 0 1 AuxInfo=1/0/N:7,8,14,15,16,17,9,10,11,5,13,18,6,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9)(16,17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33IOOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5s7;s2s6;s3s6;s4s6;s2s3s4;s12;s13;s13;s14;s15;s1s16s17;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12939.inp" -scrdir="/scratch/" chk=000182990-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 000182990 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 33 127 16 16 16 12 12 12 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 1 126.9004000 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 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 5 0 0 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 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| 0.000279 0.000072 0.112523 0.029847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.951050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.6140712519 211 487 211 65 65 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 0 343.05246999999986 AuxInfo=1/0/N:7,8,14,15,16,17,9,10,11,5,13,18,6,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9)(16,17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33IOOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5s7;s2s6;s3s6;s4s6;s2s3s4;s12;s13;s13;s14;s15;s1s16s17;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.103384 0.000000 7.144318 2.391073 0.000000 7.076760 2.391405 2.394512 0.000000 10.547096 3.852000 3.817343 3.828777 0.000000 9.022620 2.465949 2.476527 2.474807 1.525641 0.000000 11.488849 4.521214 4.762458 5.130130 1.537871 2.687324 0.000000 11.483085 4.554780 5.138186 4.762862 1.537671 2.691552 1.536947 0.000000 8.534241 1.491907 2.974397 2.683598 2.598815 1.550910 3.212137 3.081530 0.000000 8.580395 2.680001 1.492184 2.964923 2.539143 1.553074 3.346244 3.925863 2.489476 0.000000 8.529981 2.960174 2.693617 1.493635 2.540799 1.552980 3.994463 3.559234 2.474222 2.485229 0.000000 6.477015 1.468605 1.459005 1.475424 4.071345 2.546941 5.087286 5.105499 2.425687 2.412430 2.426227 0.000000 4.970109 2.429824 2.439196 2.431311 5.578576 4.054086 6.560623 6.576370 3.740877 3.745334 3.745572 1.507321 0.000000 4.432688 2.867134 3.740356 3.113380 6.384823 4.887077 7.305576 7.140762 4.197162 4.882416 4.530539 2.517840 1.413055 0.000000 4.436473 3.638503 2.775604 3.413299 6.421827 4.943772 7.416300 7.595526 4.907949 4.259495 4.604098 2.541322 1.411986 2.445239 0.000000 3.102719 4.226352 4.879931 4.384750 7.779468 6.271705 8.696857 8.552200 5.595616 6.146630 5.847951 3.821873 2.451433 1.411924 2.831279 0.000000 3.106166 4.786639 4.182117 4.604086 7.810596 6.316685 8.791183 8.938283 6.150303 5.661748 5.905898 3.837531 2.450286 2.829391 1.412893 2.460250 0.000000 2.157581 5.006200 5.039462 4.982548 8.389911 6.865420 9.344660 9.345078 6.421411 6.456401 6.417315 4.319485 2.812539 2.433647 2.435196 1.411870 1.411683 0.000000 10.976353 4.654999 4.123254 4.164862 1.098564 2.192130 2.232353 2.235913 3.547114 2.891720 2.730965 4.574026 6.050212 6.974181 6.737755 8.334736 8.137302 8.831175 0.000000 12.387841 5.523455 5.470698 6.016418 2.265327 3.566153 1.093283 2.270532 4.271302 3.990307 4.787548 5.983185 7.457556 8.290115 8.205155 9.670809 9.598214 10.243352 2.508296 0.000000 11.160245 4.160036 4.689915 5.278436 2.277362 2.907899 1.094512 2.263326 2.981834 3.359488 4.390565 4.962822 6.349660 7.022949 7.229731 8.381213 8.556753 9.052032 3.145894 1.833649 0.000000 11.146140 4.215688 5.303286 4.667965 2.273914 2.909888 2.260833 1.093991 2.738447 4.271864 3.713420 4.989192 6.372155 6.731299 7.527892 8.126069 8.801734 9.048410 3.147919 3.151669 2.550266 0.000000 12.380419 5.570376 6.016135 5.489058 2.267773 3.573662 2.271276 1.093381 4.107447 4.797113 4.175121 6.010980 7.482505 8.046936 8.477720 9.453233 9.825380 10.245595 2.517491 2.577601 3.152863 1.834179 0.000000 9.135801 2.079920 3.588097 3.757688 2.837835 2.225209 2.878292 3.065450 1.103657 2.878239 3.471114 3.264507 4.482319 4.894683 5.589189 6.240306 6.802303 7.064496 3.895366 3.921547 2.306640 2.672627 4.152388 0.000000 8.766634 2.125759 3.830784 2.806104 2.993902 2.208333 3.668092 3.057885 1.106551 3.456496 2.631103 2.991100 4.164848 4.335812 5.458521 5.715721 6.613428 6.705413 3.911932 4.747676 3.569312 2.429549 3.957331 1.808165 0.000000 9.188301 3.752221 2.087147 3.565029 2.723704 2.212786 3.573360 4.241558 3.475220 1.103868 2.852940 3.251345 4.490764 5.733548 4.765370 6.939168 6.158731 7.103170 2.650648 3.951701 3.816158 4.816453 4.939716 3.852713 4.354882 0.000000 8.866785 2.823597 2.127981 3.834051 2.935991 2.211157 3.222303 4.123832 2.667203 1.106314 3.457094 2.988660 4.186852 5.239864 4.686592 6.467378 6.025350 6.785588 3.466174 3.826965 2.917843 4.412936 5.076100 2.622689 3.753377 1.807079 0.000000 9.104016 3.558321 3.764997 2.090149 2.764322 2.212699 4.187693 3.343592 2.834496 3.472662 1.103978 3.266224 4.485073 5.017068 5.465430 6.322739 6.686707 7.039153 2.955347 4.993197 4.686386 3.374151 3.780533 3.811852 2.552860 3.827649 4.357095 0.000000 8.822629 3.831372 2.838688 2.131058 2.892759 2.210873 4.398244 4.109084 3.449949 2.659615 1.107693 3.003376 4.195122 5.164059 4.755923 6.385924 6.059053 6.752485 2.657294 4.996107 4.931467 4.494912 4.568187 4.364229 3.720017 2.589965 3.745299 1.809507 0.000000 5.278075 2.601135 4.105537 3.086083 6.093603 4.680075 6.948005 6.633554 3.743819 4.985118 4.385652 2.710053 2.171728 1.093629 3.433222 2.176317 3.922942 3.428252 6.785256 7.987864 6.649614 6.088990 7.527064 4.417510 3.659827 5.924842 5.309983 4.678771 5.200342 0.000000 5.284070 3.956490 2.391256 3.601516 6.160899 4.783166 7.152375 7.473756 5.047134 3.842130 4.516725 2.747352 2.169543 3.432470 1.093234 3.924453 2.178707 3.430251 6.346427 7.830619 7.031417 7.561688 8.321117 5.693249 5.732252 4.134440 4.298238 5.494095 4.454835 4.330393 0.000000 3.169186 4.891182 5.858029 5.141823 8.499300 7.025804 9.373799 9.130930 6.194621 7.045638 6.595678 4.694279 3.441961 2.177488 3.924539 1.093262 3.451579 2.183432 9.112552 10.387723 9.024851 8.597466 10.019330 6.795833 6.168760 7.890222 7.332718 6.940033 7.216671 2.509563 5.017701 0.000000 3.175170 5.733209 4.808442 5.470862 8.549901 7.097009 9.528610 9.764003 7.065026 6.285325 6.686556 4.717073 3.440760 3.922895 2.177887 3.451790 1.093506 2.183393 8.791027 10.268069 9.312323 9.704346 10.634615 7.692107 7.593168 6.645080 6.632864 7.519931 6.699034 5.016432 2.512245 4.356726 0.000000 C14H15IO3 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 0 343.05246999999986 AuxInfo=1/0/N:7,8,14,15,16,17,9,10,11,5,13,18,6,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9)(16,17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33IOOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5s7;s2s6;s3s6;s4s6;s2s3s4;s12;s13;s13;s14;s15;s1s16s17;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5346824 0.0853318 0.0839974 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= 9453 NPrTT= 47686 LenC2= 8644 LenP2D= 28573. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 8.67D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -778.284189926954 -778.344227540858 -0.060037613904 -778.518089899960 -0.173862359103 -778.521921303840 -0.003831403879 -778.526601790305 -0.004680486466 -778.526957250680 -0.000355460375 -778.527021611290 -0.000064360610 -778.527026071425 -0.000004460135 -778.527026261637 -0.000000190212 -778.527026301101 -0.000000039464 -778.527026303145 -0.000000002044 -778.527026304020 -0.000000000875 -778.527026304027 -0.000000000007 -778.527026304027 0.000000000000 -778.527026304 14 7.668149727032e+02 -4.407797030038e+03 1.563840959779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049178. IVT= 155059 IEndB= 155059 NGot= 939524096 MDV= 689238877 LenX= 689238877 LenY= 689193915 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523551 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254904120. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.49D-15 1.00D-09 XBig12= 3.84D+02 1.12D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.49D-15 1.00D-09 XBig12= 5.82D+01 1.88D+00. 99 vectors produced by pass 2 Test12= 9.49D-15 1.00D-09 XBig12= 4.10D-01 1.44D-01. 99 vectors produced by pass 3 Test12= 9.49D-15 1.00D-09 XBig12= 3.26D-04 3.94D-03. 67 vectors produced by pass 4 Test12= 9.49D-15 1.00D-09 XBig12= 7.09D-08 2.87D-05. 6 vectors produced by pass 5 Test12= 9.49D-15 1.00D-09 XBig12= 9.04D-12 2.36D-07. 1 vectors produced by pass 6 Test12= 9.49D-15 1.00D-09 XBig12= 2.74D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 473 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.208 -0.799 146.003 -0.050 -1.155 104.084 416.842 0.185 290.043 1.432 -1.659 176.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485.900S 2017-10-16T09:51:05.000+02:00 -18.78168 -18.78073 -18.77729 -10.05491 -9.96153 -9.96043 -9.95796 -9.95448 -9.94598 -9.93514 -9.92169 -9.91995 -9.91974 -9.91706 -9.91702 -9.91345 -9.91281 -1.01502 -0.92180 -0.91657 -0.81186 -0.79227 -0.75619 -0.70470 -0.68533 -0.64393 -0.63322 -0.62879 -0.60603 -0.55914 -0.55518 -0.55011 -0.53538 -0.49780 -0.48517 -0.47861 -0.46206 -0.44326 -0.44042 -0.42421 -0.41777 -0.40663 -0.40064 -0.39060 -0.38231 -0.36861 -0.36054 -0.35576 -0.35077 -0.34065 -0.33695 -0.31947 -0.31544 -0.30776 -0.30581 -0.29943 -0.27372 -0.27025 -0.26018 -0.23439 -0.23394 -0.23177 -0.23079 -0.21273 -0.20949 -0.06344 -0.05263 -0.04348 0.03200 0.03975 0.04269 0.04348 0.05291 0.05578 0.06512 0.07345 0.07749 0.08505 0.09309 0.09649 0.10077 0.10728 0.11786 0.12327 0.13033 0.14111 0.15167 0.15425 0.15688 0.16045 0.16596 0.17034 0.17962 0.18541 0.19070 0.19485 0.20905 0.21784 0.22261 0.23415 0.24201 0.24527 0.24758 0.25347 0.26873 0.27896 0.28498 0.28569 0.29081 0.29819 0.30142 0.31473 0.32134 0.32909 0.33767 0.34931 0.35557 0.35900 0.36482 0.37121 0.37587 0.38284 0.38993 0.39618 0.40173 0.40815 0.41086 0.41577 0.41937 0.42339 0.43481 0.43657 0.44528 0.45937 0.47143 0.48044 0.48373 0.49300 0.49733 0.50899 0.52185 0.58141 0.61563 0.63394 0.64849 0.65672 0.66258 0.68938 0.70895 0.72472 0.76652 0.79229 0.81161 0.84100 0.84433 0.87374 0.88749 0.90316 0.91791 0.92253 0.92763 0.93951 0.94572 0.96318 0.98104 0.98992 0.99431 1.00825 1.05130 1.06707 1.07777 1.08371 1.09950 1.11500 1.12812 1.14463 1.16056 1.17305 1.17571 1.21472 1.21630 1.23013 1.25347 1.26519 1.29799 1.32251 1.33609 1.36617 1.37934 1.47573 1.72855 1.78406 1.99069 12.92572 22.29922 22.46106 22.50295 22.53481 22.56280 22.57073 22.57312 22.59721 22.61111 22.61820 22.66354 22.67193 22.69399 22.77843 41.53397 41.56552 41.65053 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 I O O O C C C 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 0.090493 -0.242395 -0.254147 -0.225502 -0.264068 0.200043 -0.515088 -0.499921 -0.359140 -0.332348 -0.328723 0.136730 0.395141 -0.327184 -0.389146 -0.165175 -0.156013 -0.340501 0.238137 0.248104 0.231743 0.235016 0.244661 0.227903 0.223710 0.222689 0.226572 0.227671 0.216691 0.259615 0.275494 0.249486 0.249450 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 16 17 18 I O O O C C C C C C C C C C C C C C 0.090493 -0.242395 -0.254147 -0.225502 -0.025931 0.200043 -0.035241 -0.020244 0.092474 0.116913 0.115640 0.136730 0.395141 -0.067569 -0.113652 0.084310 0.093437 -0.340501 0.00000 2.44360594e+00 4.12268868e-02 4.74750920e-02 2.87208232e+02 -7.98543969e-01 1.46003494e+02 -5.04319819e-02 -1.15530736e+00 1.04083546e+02 -4.8917 -4.6988 0.0006 0.0007 0.0007 18.3880 24.7368 35.9203 56.1710 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 20.5625 34.9727 56.0776 71.6472 120.3038 143.0165 154.4162 158.7945 181.2685 217.8496 296.2060 312.5347 324.7174 339.5042 364.5118 400.7096 404.2769 431.0197 454.0530 476.6677 528.7488 538.1949 557.9543 560.9814 621.7456 678.3261 705.5906 715.8150 781.4537 811.0550 819.6778 821.1126 837.6838 857.7812 874.3743 886.5886 898.5935 920.6653 930.7072 934.8256 959.8790 966.8636 969.4969 980.8554 983.5367 989.3584 1038.4913 1042.5105 1052.0688 1059.9660 1067.1674 1112.0172 1112.2296 1116.3827 1134.9672 1165.5861 1167.9482 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