Gaussian 09 GINC-KIMIK2063 CBGUSER 000102111 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-503.inp" -scrdir="/scratch/" chk=000102111.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 14 14 14 15 15 15 9 12 12 15 12 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 11 28 29 13 14 30 31 32 33 34 35 1.4203 1.3672 1.3625 1.4315 1.2236 1.5301 1.5301 1.0969 1.0968 1.5315 1.0967 1.0967 1.5325 1.0966 1.0967 1.5238 1.0972 1.0973 1.5298 1.0979 1.0978 1.0966 1.0965 1.4694 1.0965 1.0965 1.2009 1.462 1.0941 1.0942 1.0941 1.0941 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 1 1 1 7 7 26 8 8 8 11 11 28 1 1 2 13 13 13 30 30 31 2 2 2 33 33 34 1 2 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 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 12 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 115.9974 115.5708 111.3403 109.4594 109.6409 109.531 109.6224 107.1524 111.2631 109.7107 109.5541 109.4236 109.5932 107.207 111.2195 109.7343 109.6207 109.5626 109.3997 107.2164 112.2227 110.1699 110.0871 109.2347 109.121 105.7952 112.8724 109.2864 109.3187 109.2991 109.4461 106.4118 109.9524 109.3415 109.2514 109.7045 109.7151 108.8553 112.2853 109.4833 109.4965 109.3406 109.2588 106.8247 108.42 125.5794 126.0006 110.8422 110.8307 110.8416 108.0685 108.0725 108.0701 110.2425 108.1182 110.2471 108.7247 110.7182 108.7226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 10 11 10 11 11 13 11 13 13 14 13 14 24 24 24 24 -1 -1 -2 -2 180.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8955 179.9938 180.0419 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 12 12 12 9 9 15 15 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 12 12 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 26 27 2 3 1 3 33 34 35 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 -179.9915 -59.4886 59.5491 179.9561 -0.0099 -179.9546 0.0113 -61.2778 179.9933 61.2643 178.7951 57.5658 -59.8676 57.5493 -63.6801 178.8865 -59.7218 179.0488 61.6154 -178.6215 59.9871 -57.5109 -57.4174 -178.8088 63.6932 59.8847 -61.5068 -179.0048 178.9131 -59.1356 57.1659 -59.6898 62.2615 178.5631 57.5987 179.55 -64.1485 178.8064 56.9597 -59.1359 -59.7018 178.4515 62.3559 57.5664 -64.2803 179.6241 -179.1638 60.5527 -58.9849 58.3534 -61.93 178.5323 -56.8664 -177.1499 63.3124 -179.4211 58.9342 -57.871 -57.5816 -179.2263 63.9685 58.5928 -63.0519 -179.8571 -63.8813 56.0875 176.095 57.8415 177.8104 -62.1822 174.4218 -65.6094 54.3981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 6488 LenP2D= 20699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.44D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00336 0.00347 0.00367 0.00368 0.00372 0.00448 0.01264 0.01423 0.01809 0.02125 0.02188 0.02955 0.03427 0.03481 0.03482 0.03527 0.03559 0.03657 0.03693 0.04428 0.04577 0.04701 0.04817 0.04829 0.04848 0.04907 0.05229 0.05451 0.06779 0.07971 0.08149 0.08223 0.08330 0.08394 0.08423 0.09722 0.10006 0.10762 0.10785 0.11694 0.12090 0.12150 0.12196 0.12249 0.12269 0.12874 0.13602 0.14107 0.15949 0.16009 0.16110 0.16367 0.16651 0.20565 0.21490 0.21896 0.21905 0.22041 0.22110 0.22515 0.22648 0.24742 0.25044 0.26364 0.28579 0.29189 0.29375 0.29413 0.29688 0.30075 0.33282 0.33747 0.33911 0.33933 0.33990 0.34005 0.34038 0.34047 0.34051 0.34058 0.34064 0.34068 0.34082 0.34091 0.34241 0.34328 0.34337 0.34348 0.34356 0.34397 0.35473 0.36070 0.36762 0.39398 0.51760 0.54168 0.88955 1.03140 RFO step: Lambda=-1.32470339D-07. 1 2 3 0.00113033 0.00000159 0.00000000 0.00000078 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.82833 2.60613 2.61719 2.80094 2.36831 2.92046 2.91944 2.09690 2.09691 2.92305 2.09748 2.09746 2.91824 2.09827 2.09829 2.88615 2.09142 2.09145 2.93794 2.09278 2.09275 2.08972 2.08976 2.78761 2.09649 2.09648 2.33405 2.78274 2.08973 2.08970 2.08968 2.08442 2.07611 2.08443 2.00411 1.99477 1.97417 1.90727 1.90718 1.90827 1.90818 1.85497 1.96421 1.90572 1.90565 1.91446 1.91413 1.85652 1.97179 1.90785 1.90797 1.90871 1.90888 1.85499 1.94940 1.91855 1.91832 1.90484 1.90457 1.86619 1.95853 1.91900 1.91891 1.90227 1.90218 1.86022 1.86143 1.89417 1.89393 1.96017 1.95992 1.89210 1.98066 1.90184 1.90187 1.91131 1.91132 1.85242 1.87669 2.20873 2.19777 1.94190 1.94145 1.94047 1.87920 1.87899 1.87888 1.92679 1.82379 1.92671 1.93916 1.90740 1.93905 3.12988 3.14552 3.14928 3.14147 -3.14088 -1.02543 1.02728 -3.14022 0.00129 -3.14124 0.00043 -1.05285 -3.13911 1.05799 -3.13997 1.01296 -1.01019 1.01304 -1.11722 -3.14037 -1.00998 -3.14023 1.11980 3.14074 1.01121 -1.01260 -1.01283 3.14082 1.11702 1.01132 -1.11822 3.14116 -3.14104 -1.02395 1.02556 -1.01574 1.10134 -3.13233 1.01717 3.13426 -1.09941 -3.14150 1.02144 -1.02142 -1.01244 -3.13269 1.10763 1.01236 -1.10789 3.13244 -3.13823 1.07208 -1.06580 1.01994 -1.05293 3.09237 -1.01370 -3.08657 1.05873 3.14054 1.00600 -1.00805 -1.01283 3.13580 1.12175 1.01091 -1.12364 -3.13769 -1.11544 0.97813 3.07336 1.01104 3.10460 -1.08336 3.03998 -1.14964 0.94559 0.00004 0.00005 0.00008 -0.00009 0.00001 0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00024 0.00005 -0.00002 0.00003 0.00013 -0.00001 -0.00002 0.00004 0.00005 -0.00006 0.00004 0.00005 -0.00003 0.00005 0.00004 0.00006 0.00000 0.00000 0.00008 0.00000 0.00001 0.00005 0.00005 -0.00003 0.00004 0.00004 0.00004 0.00000 0.00003 0.00002 0.00002 0.00004 -0.00003 0.00004 -0.00008 -0.00015 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00009 0.00007 -0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00008 0.00000 0.00001 -0.00002 -0.00002 0.00011 -0.00009 0.00006 0.00006 -0.00004 -0.00002 0.00004 -0.00003 0.00008 0.00009 0.00004 0.00003 -0.00021 0.00006 -0.00005 -0.00004 0.00000 0.00008 -0.00006 -0.00005 0.00000 0.00005 -0.00006 0.00006 0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00013 0.00001 0.00014 -0.00018 0.00015 -0.00002 -0.00021 -0.00029 -0.00174 0.00000 0.00008 -0.00007 0.00003 -0.00008 -0.00007 0.00004 -0.00002 -0.00012 -0.00023 -0.00006 -0.00011 0.00000 -0.00011 -0.00015 -0.00005 -0.00002 -0.00006 0.00004 -0.00008 -0.00014 -0.00003 -0.00003 -0.00009 0.00002 -0.00013 -0.00019 -0.00008 -0.00012 -0.00020 -0.00005 -0.00009 -0.00016 -0.00002 -0.00017 -0.00025 -0.00010 0.00009 0.00016 0.00004 0.00014 0.00021 0.00010 0.00004 0.00011 0.00000 -0.00010 -0.00020 0.00001 -0.00004 -0.00014 0.00007 -0.00015 -0.00025 -0.00004 -0.00007 -0.00007 0.00005 -0.00008 -0.00008 0.00004 -0.00008 -0.00008 0.00004 -0.00007 0.00004 -0.00037 0.00025 0.00036 -0.00005 0.00014 0.00026 -0.00015 0.00012 0.00006 0.00012 -0.00039 -0.00017 0.00012 0.00010 -0.00002 -0.00002 0.00018 -0.00003 -0.00002 0.00008 -0.00002 -0.00002 -0.00003 0.00003 0.00003 -0.00014 0.00003 0.00005 -0.00002 -0.00002 0.00012 -0.00002 0.00000 0.00004 0.00002 -0.00002 0.00004 0.00003 0.00000 0.00011 0.00001 0.00019 0.00037 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00016 -0.00007 -0.00002 -0.00003 0.00003 0.00000 0.00010 -0.00019 0.00000 0.00003 0.00001 0.00003 0.00015 0.00012 0.00004 0.00000 -0.00004 -0.00004 -0.00009 0.00009 -0.00010 -0.00013 0.00011 0.00006 -0.00003 0.00013 0.00001 0.00002 -0.00014 -0.00014 0.00013 -0.00015 0.00011 0.00015 -0.00012 -0.00004 0.00005 0.00022 -0.00007 -0.00015 -0.00013 0.00001 0.00001 0.00004 0.00004 0.00004 0.00010 0.00040 0.00008 -0.00032 0.00009 -0.00035 -0.00018 0.00017 -0.00042 -0.00175 0.00002 -0.00007 0.00010 0.00009 0.00008 0.00006 0.00006 0.00036 0.00046 0.00060 0.00012 0.00014 0.00005 0.00018 0.00021 0.00011 0.00003 0.00005 -0.00004 0.00025 0.00036 0.00017 0.00018 0.00030 0.00010 0.00034 0.00045 0.00026 0.00014 0.00020 0.00012 0.00009 0.00015 0.00007 0.00023 0.00029 0.00021 -0.00006 -0.00019 -0.00001 -0.00019 -0.00031 -0.00014 0.00002 -0.00011 0.00007 0.00036 0.00035 0.00039 0.00025 0.00025 0.00028 0.00041 0.00040 0.00044 -0.00002 0.00015 -0.00006 -0.00001 0.00015 -0.00005 0.00004 0.00021 0.00000 -0.00037 -0.00013 -0.00060 -0.00002 0.00023 -0.00024 -0.00016 0.00009 -0.00038 -0.00012 0.00010 0.00011 -0.00036 -0.00004 0.00011 0.00008 0.00002 0.00003 0.00012 0.00002 0.00003 0.00005 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00006 0.00004 0.00005 0.00003 0.00003 0.00010 0.00002 0.00004 0.00008 0.00003 0.00001 0.00006 0.00006 0.00004 0.00008 0.00004 0.00011 0.00022 0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00007 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00012 0.00000 0.00002 0.00002 0.00003 0.00006 0.00004 0.00004 0.00002 -0.00005 -0.00006 0.00002 0.00000 -0.00004 -0.00006 0.00006 0.00004 0.00000 0.00010 0.00008 0.00012 -0.00010 -0.00011 -0.00008 -0.00009 0.00006 0.00011 -0.00012 0.00005 -0.00001 0.00017 -0.00006 -0.00010 -0.00019 0.00008 0.00005 0.00001 0.00001 0.00005 0.00011 0.00027 0.00010 -0.00018 -0.00009 -0.00020 -0.00019 -0.00004 -0.00072 -0.00348 0.00002 0.00001 0.00003 0.00012 0.00000 -0.00002 0.00010 0.00034 0.00034 0.00036 0.00005 0.00004 0.00005 0.00007 0.00005 0.00007 0.00001 -0.00001 0.00000 0.00017 0.00022 0.00014 0.00015 0.00021 0.00012 0.00021 0.00027 0.00018 0.00002 0.00001 0.00006 0.00000 -0.00001 0.00005 0.00006 0.00005 0.00010 0.00003 -0.00003 0.00003 -0.00005 -0.00010 -0.00004 0.00006 0.00001 0.00006 0.00026 0.00015 0.00040 0.00022 0.00010 0.00036 0.00026 0.00015 0.00041 -0.00009 0.00007 -0.00001 -0.00010 0.00007 -0.00002 -0.00004 0.00013 0.00004 -0.00045 -0.00009 -0.00097 0.00023 0.00059 -0.00029 -0.00001 0.00035 -0.00053 2.82821 2.60623 2.61730 2.80058 2.36827 2.92057 2.91952 2.09692 2.09694 2.92317 2.09750 2.09749 2.91829 2.09829 2.09831 2.88618 2.09145 2.09148 2.93788 2.09281 2.09281 2.08975 2.08979 2.78770 2.09651 2.09652 2.33414 2.78277 2.08974 2.08976 2.08974 2.08446 2.07619 2.08447 2.00422 1.99500 1.97419 1.90726 1.90715 1.90826 1.90814 1.85505 1.96422 1.90569 1.90560 1.91449 1.91415 1.85655 1.97167 1.90784 1.90799 1.90873 1.90891 1.85506 1.94944 1.91859 1.91834 1.90479 1.90451 1.86621 1.95853 1.91896 1.91884 1.90233 1.90222 1.86023 1.86153 1.89426 1.89404 1.96007 1.95981 1.89202 1.98057 1.90190 1.90198 1.91119 1.91137 1.85241 1.87685 2.20867 2.19767 1.94171 1.94153 1.94052 1.87921 1.87899 1.87893 1.92690 1.82406 1.92681 1.93898 1.90732 1.93885 3.12968 3.14548 3.14857 3.13799 -3.14086 -1.02542 1.02731 -3.14011 0.00129 -3.14125 0.00054 -1.05251 -3.13877 1.05835 -3.13992 1.01300 -1.01014 1.01311 -1.11716 -3.14030 -1.00997 -3.14024 1.11980 3.14091 1.01143 -1.01246 -1.01267 3.14103 1.11714 1.01152 -1.11796 3.14134 -3.14102 -1.02395 1.02562 -1.01574 1.10133 -3.13228 1.01723 3.13431 -1.09931 -3.14147 1.02141 -1.02139 -1.01249 -3.13279 1.10759 1.01242 -1.10788 3.13250 -3.13797 1.07223 -1.06540 1.02015 -1.05283 3.09273 -1.01343 -3.08642 1.05914 3.14045 1.00607 -1.00807 -1.01293 3.13587 1.12174 1.01088 -1.12351 -3.13764 -1.11589 0.97804 3.07239 1.01127 3.10519 -1.08365 3.03997 -1.14929 0.94505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.005093 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.672525e-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 R34 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 14 14 14 15 15 15 9 12 12 15 12 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 11 28 29 13 14 30 31 32 33 34 35 1.4967 1.3791 1.385 1.4822 1.2533 1.5454 1.5449 1.1096 1.1096 1.5468 1.1099 1.1099 1.5443 1.1104 1.1104 1.5273 1.1067 1.1067 1.5547 1.1074 1.1074 1.1058 1.1059 1.4751 1.1094 1.1094 1.2351 1.4726 1.1058 1.1058 1.1058 1.103 1.0986 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 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 9 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 1 1 1 7 7 26 8 8 8 11 11 28 1 1 2 13 13 13 30 30 31 2 2 2 33 33 34 1 2 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 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 12 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 114.8268 114.2921 113.1114 109.2786 109.2733 109.3361 109.3306 106.2822 112.5411 109.1896 109.1855 109.6906 109.6716 106.3709 112.9753 109.3115 109.3184 109.3611 109.3709 106.2833 111.6925 109.9249 109.9116 109.1395 109.1239 106.9248 112.2156 109.9505 109.9452 108.9919 108.987 106.5829 106.6519 108.5282 108.5141 112.3093 112.2953 108.4093 113.4834 108.9674 108.9691 109.5101 109.5108 106.1358 107.5261 126.5509 125.923 111.2627 111.2369 111.1807 107.6705 107.6579 107.6518 110.3969 104.4955 110.3924 111.1057 109.2861 111.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 A61 A62 10 11 10 11 13 11 13 14 13 24 24 24 -1 -1 -2 179.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 180.2248 180.4407 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 12 12 12 9 9 15 15 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 12 12 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 7 26 27 2 3 1 3 33 34 35 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 -179.9592 -58.7527 58.8588 -179.9216 0.0738 -179.9796 0.0249 -60.3238 -179.8578 60.6182 -179.907 58.0384 -57.8797 58.0428 -64.0117 -179.9298 -57.8677 -179.9222 64.1597 179.9514 57.9378 -58.0176 -58.0306 179.9558 64.0004 57.9441 -64.0694 179.9751 -179.9684 -58.6683 58.7603 -58.1978 63.1023 -179.4691 58.2798 179.5799 -62.9915 -179.9944 58.5242 -58.523 -58.0087 -179.4901 63.4627 58.004 -63.4774 179.4755 -179.8076 61.4258 -61.0661 58.4381 -60.3285 177.1796 -58.0806 -176.8472 60.6609 179.94 57.6393 -57.7572 -58.031 179.6683 64.2718 57.9211 -64.3796 -179.7761 -63.9098 56.0427 176.0903 57.9281 177.8806 -62.0718 174.1779 -65.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.214223 0.000000 2.305041 2.305087 0.000000 4.938574 7.136904 6.586990 0.000000 3.778058 5.986936 5.156247 1.530062 0.000000 6.263684 8.477849 7.653481 1.530063 2.527065 0.000000 2.411669 4.614217 4.218739 2.527128 1.531548 3.888080 0.000000 7.465603 9.661758 9.043220 2.527267 3.888514 1.532514 5.053982 0.000000 1.420286 3.529691 2.716311 3.890392 2.536302 5.063290 1.523782 6.382161 0.000000 8.792655 11.004518 10.193209 3.902369 5.078243 2.551746 6.394606 1.529811 7.614073 0.000000 9.955666 12.150153 11.495828 5.017924 6.342997 3.857308 7.544056 2.490862 8.858420 1.469409 0.000000 1.367207 1.362470 1.223614 6.183830 4.896130 7.421031 3.678479 8.702362 2.364062 9.969897 11.188576 0.000000 10.961813 13.135325 12.588394 6.043888 7.433409 4.992877 8.557345 3.545963 9.921946 2.670319 1.200911 12.226381 0.000000 12.232968 14.377670 13.941609 7.363619 8.798933 6.406982 9.846860 4.920750 11.253028 4.132334 2.662926 13.525132 1.462016 0.000000 3.538338 1.431548 2.716371 8.474177 7.243808 9.761920 5.948035 11.001020 4.722214 12.305192 13.491098 2.364186 14.499789 15.762890 0.000000 5.054047 7.188746 6.856382 1.096855 2.159252 2.160167 2.743991 2.743816 4.172506 4.170228 5.115363 6.343758 6.046363 7.285842 8.557135 0.000000 5.059735 7.191084 6.849653 1.096772 2.161507 2.161272 2.764091 2.764900 4.175848 4.197490 5.152628 6.342994 6.088129 7.330970 8.555750 1.765096 0.000000 4.082868 6.222004 5.161191 2.162326 1.096675 2.748499 2.159963 4.167210 2.774960 5.182923 6.506395 5.058339 7.628397 9.021065 7.398382 2.514045 3.067896 0.000000 4.066546 6.201538 5.138108 2.160309 1.096651 2.764416 2.162114 4.191161 2.761152 5.221620 6.549075 5.037337 7.672937 9.067191 7.375698 3.064888 2.500733 1.765475 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AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229437 0.000000 2.351849 2.350624 0.000000 4.996654 7.206633 6.692089 0.000000 3.825450 6.051213 5.247746 1.545443 0.000000 6.355847 8.584608 7.801239 1.544901 2.578651 0.000000 2.425437 4.642812 4.267772 2.571734 1.546814 3.956510 0.000000 7.571943 9.777719 9.203785 2.575643 3.958509 1.544264 5.147350 0.000000 1.496688 3.613291 2.776241 3.925940 2.543947 5.122596 1.527287 6.465210 0.000000 8.909823 11.134962 10.359188 3.958503 5.151024 2.572412 6.493694 1.554690 7.694967 0.000000 10.105444 12.311386 11.687705 5.108810 6.443743 3.895636 7.680440 2.533939 8.974232 1.475139 0.000000 1.379102 1.384958 1.253258 6.254923 4.956182 7.530805 3.699696 8.824617 2.423906 10.101865 11.350229 0.000000 11.149941 13.333458 12.818596 6.171603 7.571533 5.063955 8.734039 3.615790 10.079833 2.710208 1.235128 12.426206 0.000000 12.443371 14.597742 14.191450 7.509967 8.954903 6.490454 10.046632 5.000862 11.434642 4.182764 2.707686 13.746287 1.472564 0.000000 3.593882 1.482194 2.750605 8.588327 7.348304 9.914051 6.016647 11.163963 4.829679 12.480201 13.696705 2.409146 14.743392 16.028882 0.000000 5.106771 7.248040 6.951995 1.109631 2.179919 2.180188 2.797843 2.804817 4.215417 4.250673 5.239724 6.406426 6.209104 7.470756 8.660842 0.000000 5.103750 7.243890 6.951716 1.109636 2.179854 2.180121 2.796376 2.804054 4.214754 4.250082 5.238402 6.404170 6.207129 7.467730 8.657344 1.775669 0.000000 4.141339 6.299159 5.253796 2.178995 1.109940 2.806173 2.186679 4.245935 2.778445 5.265651 6.615454 5.126051 7.776126 9.186868 7.510758 2.533133 3.094292 0.000000 4.139339 6.296129 5.254542 2.178930 1.109926 2.804855 2.186423 4.244532 2.778791 5.263794 6.613259 5.124751 7.773542 9.183521 7.508334 3.094285 2.533994 1.777179 0.000000 6.547912 8.756999 7.803762 2.180407 2.807323 1.110354 4.246707 2.180492 5.241704 2.796835 4.174681 7.640859 5.365524 6.806336 10.031083 3.095939 2.535854 3.130582 2.575659 0.000000 6.550902 8.761074 7.804881 2.180506 2.808063 1.110366 4.248209 2.180627 5.242996 2.796955 4.175429 7.643488 5.366846 6.808659 10.034812 2.535573 3.095969 2.577888 3.129619 1.776845 0.000000 2.637761 4.698534 4.655566 2.812083 2.187301 4.254494 1.106732 5.276665 2.160059 6.685709 7.778772 3.941731 8.771595 10.028642 6.110611 2.581842 3.132249 2.543914 3.103030 4.789452 4.449181 0.000000 2.634510 4.694355 4.655562 2.812608 2.187143 4.253797 1.106749 5.276044 2.159871 6.684509 7.777365 3.939583 8.769887 10.026269 6.107313 3.135516 2.580822 3.103106 2.542694 4.446269 4.790171 1.778458 0.000000 7.659719 9.823241 9.408132 2.817263 4.258982 2.185924 5.278203 1.107449 6.658725 2.182688 2.773332 8.947082 3.664266 4.927205 11.234679 2.590859 3.140025 4.449563 4.789912 3.099542 2.540294 5.172694 5.469117 0.000000 7.657074 9.819523 9.407049 2.817166 4.258379 2.185846 5.276921 1.107436 6.657584 2.182616 2.772419 8.944721 3.662586 4.924271 11.231245 3.141086 2.589926 4.790627 4.447863 2.539958 3.099582 5.467898 5.170743 1.775644 0.000000 2.124811 3.941597 2.721531 4.273768 2.837290 5.309367 2.199484 6.710119 1.105834 7.842610 9.166354 2.682441 10.300657 11.681640 4.997803 4.458194 4.802535 2.617161 3.169615 5.492680 5.194965 2.533100 3.100146 6.842356 7.070749 0.000000 2.124644 3.940998 2.723644 4.271952 2.834235 5.305570 2.199325 6.706932 1.105854 7.838254 9.162191 2.683003 10.296481 11.677113 4.997783 4.801616 4.457983 3.164276 2.614070 5.189669 5.488695 3.100282 2.534805 7.068869 6.839290 1.793925 0.000000 9.032000 11.252277 10.344540 4.234147 5.254301 2.790114 6.659442 2.183824 7.758848 1.109415 2.121310 10.167877 3.255876 4.674594 12.556896 4.773699 4.431381 5.430518 5.130289 2.554673 3.110666 7.023787 6.794257 3.094084 2.534863 7.951814 7.744330 0.000000 9.035108 11.256372 10.346665 4.234855 5.255781 2.791072 6.661268 2.183840 7.760840 1.109408 2.121315 10.170929 3.256381 4.676215 12.560898 4.431888 4.773809 5.133694 5.430303 3.112120 2.555839 6.797434 7.024389 2.534228 3.094041 7.750801 7.948686 1.773612 0.000000 12.641313 14.763570 14.450812 7.785205 9.254314 6.864428 10.275225 5.362481 11.689557 4.696256 3.275164 13.959545 2.138317 1.105839 16.205749 7.802402 7.585326 9.606824 9.430462 7.103923 7.334407 10.299637 10.136008 5.374083 5.055521 12.033209 11.889985 5.056180 5.372908 0.000000 12.591225 14.709605 14.413548 7.742877 9.220065 6.841490 10.227940 5.331106 11.649171 4.697561 3.275960 13.913337 2.137982 1.105819 16.154545 7.544133 7.739463 9.414539 9.571192 7.311545 7.103279 10.089911 10.237133 5.024249 5.314724 11.865075 11.989430 5.373514 5.085198 1.785524 0.000000 13.285776 15.466215 14.943540 8.307620 9.695903 7.164931 10.870491 5.746673 12.211715 4.699065 3.272480 14.562380 2.137280 1.105812 16.878964 8.316675 8.328933 9.860622 9.869900 7.402629 7.387876 10.888339 10.897323 5.744525 5.763692 12.410084 12.415249 5.072463 5.049326 1.785375 1.785290 0.000000 3.954509 2.133814 2.734027 8.847978 7.548683 10.112304 6.305375 11.408169 5.034130 12.676014 13.927278 2.702965 14.998580 16.308325 1.103026 9.052418 8.871767 7.756926 7.546629 10.108527 10.268301 6.579976 6.330041 11.581885 11.440444 5.271545 4.956933 12.656491 12.785337 16.455078 16.504821 17.134918 0.000000 4.283041 2.054036 3.815519 9.245379 8.105018 10.636605 6.689220 11.810963 5.647787 13.182888 14.342930 3.290118 15.346807 16.587273 1.098629 9.248259 9.243057 8.326870 8.322848 10.801373 10.806464 6.684643 6.679529 11.828346 11.823614 5.886136 5.884707 13.299899 13.304939 16.728505 16.671820 17.475362 1.815593 0.000000 3.955509 2.133762 2.738233 8.850063 7.551984 10.116226 6.306593 11.411264 5.036708 12.680519 13.931300 2.705056 15.002347 16.312077 1.103032 8.875086 9.050874 7.552570 7.760008 10.270284 10.116371 6.332076 6.577832 11.445369 11.581421 4.959669 5.275929 12.787096 12.665150 16.559361 16.414588 17.132026 1.799180 1.815527 0.000000 3.6692370 0.0926164 0.0908036 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= 171 171 171 173 173 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 6430 LenP2D= 20462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.53D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 171 171 171 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.580958602704 -693.606832327735 -0.025873725031 -693.854064162398 -0.247231834663 -693.611240055325 0.242824107073 -693.937204164746 -0.325964109421 -693.970310896540 -0.033106731794 -693.970980908062 -0.000670011522 -693.971032102341 -0.000051194280 -693.971042466473 -0.000010364132 -693.971319698609 -0.000277232136 -693.971319090067 0.000000608542 -693.971319920857 -0.000000830790 -693.971319917663 0.000000003193 -693.971319935586 -0.000000017923 -693.971319937296 -0.000000001709 -693.971319937313 -0.000000000017 -693.971319937318 -0.000000000005 -693.971319937 17 6.913932705160e+02 -3.387002458325e+03 1.117665030783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14131649e-02 8.14251569e-02 4.42574030e-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 34 35 8 8 8 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 1 1 1 1 1 0.016344969 0.033593027 0.000410462 -0.013919161 0.023973871 0.000476974 0.010538227 -0.042881680 -0.000746603 0.000965732 -0.009391777 -0.000653502 0.004784552 0.007533147 0.000193846 -0.004692157 0.007938313 0.000040301 0.006786537 0.004016857 0.000490812 0.004851034 0.000282811 0.000035886 -0.026556306 -0.019584627 -0.000313705 -0.007313957 0.003948969 0.000163662 0.053396884 -0.035225700 0.000237927 -0.009372794 0.022912063 0.000325960 -0.052442799 0.031742442 -0.000177732 0.002392709 -0.001259436 -0.000054207 0.019771106 -0.004112692 -0.000171797 -0.000517369 0.005269947 -0.005503747 -0.000216913 0.004888364 0.005808544 -0.000575044 -0.005415795 -0.005956009 0.000017792 -0.005684568 0.005800659 0.000647089 -0.005713841 0.005899873 0.000746494 -0.005378986 -0.006170942 -0.000521200 0.003212647 -0.006099622 -0.000352471 0.003131461 0.006197324 -0.000793357 0.003932161 -0.004769979 -0.001130542 0.003719583 0.005056152 0.000903420 -0.006899871 -0.004241516 0.000756155 -0.007045483 0.004064003 0.000432971 -0.005550188 0.005645835 0.000772823 -0.005182648 -0.005956975 -0.001863678 0.004197834 0.005913996 -0.001238610 0.005118953 -0.005192140 -0.006432520 -0.003678673 -0.000686794 0.002903555 -0.006600499 0.003134663 -0.001932517 0.006632457 0.000123538 0.002859346 -0.006438444 -0.003325146 0.053396884 0.012206536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.982782360342 -693.982793733845 -0.000011373503 -693.982793077295 0.000000656551 -693.982793851984 -0.000000774689 -693.982793875738 -0.000000023754 -693.982793877904 -0.000000002166 -693.982793878163 -0.000000000259 -693.982793878171 -0.000000000008 -693.982793878 8 6.904436507045e+02 -3.360180099566e+03 1.104913407132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811695 -18.808693 -18.761712 -10.066252 -9.957292 -9.954231 -9.913838 -9.909676 -9.900476 -9.899740 -9.894908 -9.894529 -9.894354 -9.893503 -9.890794 -1.041653 -0.960876 -0.934731 -0.741557 -0.725179 -0.699221 -0.683375 -0.662263 -0.633144 -0.602148 -0.565248 -0.528258 -0.524245 -0.514639 -0.478650 -0.451527 -0.433111 -0.430622 -0.420167 -0.418567 -0.396291 -0.393071 -0.389874 -0.384194 -0.374936 -0.374109 -0.369820 -0.354911 -0.350509 -0.346449 -0.325723 -0.312496 -0.310366 -0.301593 -0.289820 -0.289730 -0.284375 -0.280760 -0.260528 -0.254682 -0.238056 -0.210549 -0.210125 -0.024063 0.019296 0.029660 0.034053 0.067159 0.078089 0.081689 0.084567 0.096879 0.099795 0.110930 0.116623 0.134348 0.138406 0.140302 0.145892 0.160518 0.160743 0.164812 0.169894 0.171303 0.178960 0.183830 0.185034 0.188335 0.190052 0.194127 0.198388 0.207136 0.219077 0.220618 0.229504 0.232154 0.236148 0.240294 0.243198 0.252196 0.252581 0.257454 0.262379 0.267158 0.268335 0.279435 0.296326 0.299667 0.301349 0.306282 0.308400 0.323819 0.333478 0.344289 0.354084 0.362215 0.365224 0.389966 0.391512 0.408812 0.421071 0.442591 0.455547 0.459901 0.477518 0.484419 0.489739 0.495743 0.509910 0.527070 0.538475 0.547951 0.572811 0.611948 0.638027 0.651289 0.664031 0.725018 0.744024 0.780775 0.802352 0.812526 0.834498 0.837067 0.854430 0.862789 0.875426 0.891585 0.919680 0.924844 0.948718 0.951178 0.970525 0.979731 1.003076 1.006693 1.013416 1.038621 1.046806 1.046847 1.059990 1.065596 1.093888 1.095948 1.126513 1.151041 1.155692 1.157954 1.174963 1.193437 1.233163 1.255842 1.276004 1.313217 1.320975 1.402388 1.518287 1.621323 1.662274 1.736516 22.342156 22.391516 22.483684 22.508105 22.544523 22.585454 22.609777 22.640107 22.667091 22.671884 22.685128 22.847748 41.485313 41.509201 41.522227 29.116184 29.115719 29.117636 15.958823 15.958925 15.958473 15.958001 15.957283 15.957113 15.958239 15.951178 15.958240 15.958164 15.957954 15.956054 2.441389 2.663940 2.841543 1.361700 1.445793 1.557366 1.518703 1.593740 1.593024 1.661265 1.619022 1.324845 1.444416 1.608220 1.801501 1.143361 1.012917 1.346013 1.002836 2.216778 1.025809 1.376952 1.515842 1.290335 1.010264 0.992977 1.162828 1.511820 1.338834 1.151567 1.775081 1.147668 1.548512 1.930055 1.199756 1.091281 1.596332 1.016430 2.315363 2.266798 2.516888 1.230034 1.174044 2.546550 2.236737 1.447297 1.359154 1.826219 0.963523 1.389185 1.246097 1.115458 1.153660 1.055305 1.196218 1.233980 1.144067 1.692011 1.255639 1.302648 1.338522 1.173298 1.263746 1.121198 1.360913 1.414588 1.232546 1.072188 1.073743 1.258334 1.444759 1.321782 1.664423 1.090850 1.499238 1.608680 2.259902 1.561216 1.693215 1.564553 1.189561 1.449003 1.716420 1.781268 1.105551 1.783855 1.087789 1.021063 1.549604 1.673579 1.210314 1.818756 1.554065 1.341657 1.827742 1.800083 1.483133 2.512294 1.404443 1.467300 2.009768 1.408537 2.201336 1.882804 2.868502 2.450655 1.326314 2.908762 2.632047 1.094232 2.109322 2.191240 1.408916 2.517051 2.132027 1.906009 2.706090 2.437551 2.125183 2.467314 2.715254 2.598447 2.706318 3.055695 2.671153 3.027734 3.163088 2.995443 3.303206 3.108553 3.010789 3.095661 3.169828 2.382493 2.964695 3.117957 2.949518 2.498158 2.521122 2.521067 2.469334 2.596469 2.700498 2.606338 2.719878 2.582256 2.541784 2.603132 2.634795 3.758834 2.720025 2.564938 2.845316 2.744332 3.156640 2.834458 2.877751 5.108526 5.048813 5.353971 57.394656 57.384489 57.403354 57.397276 57.410857 57.408690 57.395239 57.393020 57.374833 57.375047 57.375472 57.442727 105.849628 105.847488 105.843348 6.904436507045D+02 PT1491.500S 2017-07-27T07:22:16.000+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 34 35 O O O 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 H H H H H -0.210121 -0.221225 -0.253771 -0.387661 -0.386720 -0.389034 -0.405279 -0.378708 -0.316433 -0.502696 0.042206 0.294978 -0.056178 -0.756898 -0.520795 0.204215 0.206468 0.201237 0.200949 0.202503 0.199962 0.218660 0.218126 0.214933 0.216094 0.221699 0.221683 0.229905 0.229330 0.248288 0.248237 0.248421 0.239103 0.239463 0.239058 0.00000 -9.95423 -9.91384 -9.90968 -9.90048 -9.89974 -9.89491 -9.89453 -9.89435 -9.89350 -9.89079 -1.04165 -0.96088 -0.93473 -0.74156 -0.72518 -0.69922 -0.68338 -0.66226 -0.63314 -0.60215 -0.56525 -0.52826 -0.52425 -0.51464 -0.47865 -0.45153 -0.43311 -0.43062 -0.42017 -0.41857 -0.39629 -0.39307 -0.38987 -0.38419 -0.37494 -0.37411 -0.36982 -0.35491 -0.35051 -0.34645 -0.32572 -0.31250 -0.31037 -0.30159 -0.28982 -0.28973 -0.28437 -0.28076 -0.26053 -0.25468 -0.23806 -0.21055 -0.21012 -0.02406 0.01930 0.02966 0.03405 0.06716 0.07809 0.08169 0.08457 0.09688 0.09979 0.11093 0.11662 0.13435 0.13841 0.14030 0.14589 0.16052 0.16074 0.16481 0.16989 0.17130 0.17896 0.18383 0.18503 0.18834 0.19005 0.19413 0.19839 0.20714 0.21908 0.22062 0.22950 0.23215 0.23615 0.24029 0.24320 0.25220 0.25258 0.25745 0.26238 0.26716 0.26834 0.27944 0.29633 0.29967 0.30135 0.30628 0.30840 0.32382 0.33348 0.34429 0.35408 0.36222 0.36522 0.38997 0.39151 0.40881 0.42107 0.44259 0.45555 0.45990 0.47752 0.48442 0.48974 0.49574 0.50991 0.52707 0.53848 0.54795 0.57281 0.61195 0.63803 0.65129 0.66403 0.72502 0.74402 0.78077 0.80235 0.81253 0.83450 0.83707 0.85443 0.86279 0.87543 0.89158 0.91968 0.92484 0.94872 0.95118 0.97052 0.97973 1.00308 1.00669 1.01342 1.03862 1.04681 1.04685 1.05999 1.06560 1.09389 1.09595 1.12651 1.15104 1.15569 1.15795 1.17496 1.19344 1.23316 1.25584 1.27600 1.31322 1.32098 1.40239 1.51829 1.62132 1.66227 1.73652 22.34216 22.39152 22.48368 22.50810 22.54452 22.58545 22.60978 22.64011 22.66709 22.67188 22.68513 22.84775 41.48531 41.50920 41.52223 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 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85928 0.95479 0.88569 0.96904 1.17012 1.27972 0.15230 0.37463 0.45703 1.13240 0.85929 0.95545 0.88055 0.97662 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1.17437 0.81432 0.75195 0.67596 0.67843 0.96924 0.98059 0.06890 0.19094 0.20174 0.51348 0.28785 0.51347 0.28796 0.51333 0.29133 0.51333 0.29138 0.51348 0.29394 0.51347 0.29387 0.51176 0.27082 0.51172 0.27084 0.51340 0.27491 0.51340 0.27488 0.51318 0.25717 0.51319 0.25730 0.50850 0.26615 0.50851 0.26607 0.50545 0.24822 0.50546 0.24824 0.50529 0.24821 0.51027 0.24784 0.51282 0.25012 0.51029 0.24789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 H H H H H -0.234978 -0.246005 -0.277784 -0.379349 -0.376748 -0.366620 -0.389690 -0.376461 -0.310459 -0.481576 0.030128 0.318689 -0.055922 -0.748006 -0.506447 0.198672 0.198566 0.195345 0.195286 0.192581 0.192657 0.217421 0.217438 0.211696 0.211722 0.229656 0.229506 0.225352 0.225418 0.246336 0.246306 0.246504 0.241888 0.237068 0.241812 0.00000 -1.71054916e-01 4.70794573e-02 2.50920302e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4348 0.1197 0.0064 0.4510 -76.1666 -96.4066 -89.6678 0.2549 0.0107 -0.0858 11.2471 -8.9929 -2.2542 0.2549 0.0107 -0.0858 111.9998 3.3725 -0.6821 -32.6935 92.2891 1.5224 17.2248 -1.1624 -0.3358 -0.7593 -10683.9722 -441.9359 -146.8584 -29.8656 0.6077 41.3018 -3.0055 -3.6023 -1.6586 -2526.7678 -2367.7089 -88.0780 -0.4043 0.8480 -4.3382 0 -693.9827939 7.519E-9 2.777E-5 8.3619462,-6.6860252,-1.6759209,0.1895213,0.0079534,-0.0637574 C01 [X(C12H20O3)] -0.1710549 0.0470795 0.0025092 @ -0.000023593 0.000025846 0.000000215 0.000162374 -0.000007053 -0.000006101 0.000009638 -0.000004074 0.000004363 -0.000013708 0.000010805 -0.000003209 0.000008880 -0.000005494 -0.000001604 -0.000014941 -0.000012760 -0.000002176 0.000006626 0.000006788 -0.000000803 -0.000024747 0.000008361 -0.000005666 -0.000021081 0.000004659 0.000001591 0.000036958 -0.000007966 -0.000045212 0.000021929 -0.000015258 0.000020970 -0.000031311 -0.000028430 -0.000004005 -0.000019092 0.000062562 0.000094183 -0.000012331 -0.000025182 -0.000067614 -0.000137189 0.000055321 0.000006116 -0.000000447 -0.000000320 -0.000006029 -0.000000779 0.000003770 0.000009045 -0.000001974 -0.000003695 -0.000002517 -0.000003840 -0.000005251 0.000008031 0.000001461 -0.000004611 0.000008579 0.000000330 -0.000002871 -0.000001357 0.000006878 -0.000008343 -0.000006871 0.000007843 -0.000007609 0.000003810 0.000002898 0.000000886 -0.000004471 0.000005040 0.000007223 0.000009533 -0.000001387 -0.000004894 0.000003722 -0.000006649 -0.000007620 -0.000002583 -0.000013113 -0.000001465 0.000005781 0.000004540 -0.000018206 -0.000003333 0.000021216 -0.000007323 0.000004812 -0.000008445 0.000016767 -0.000011540 -0.000017874 -0.000005609 0.000000059 0.000015130 -0.000010413 0.000000004 0.000024630 -0.000001686 -0.000000506 0.000016131 -0.000006854 -0.000005218 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102111 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3964.inp" -scrdir="/scratch/" chk=000102111-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 000102111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000028 0.041194 0.010616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.220043e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.8402348270 190 440 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229436 0.000000 2.351849 2.350624 0.000000 4.996653 7.206633 6.692089 0.000000 3.825450 6.051213 5.247746 1.545444 0.000000 6.355846 8.584607 7.801238 1.544901 2.578651 0.000000 2.425437 4.642812 4.267772 2.571734 1.546813 3.956509 0.000000 7.571942 9.777719 9.203785 2.575643 3.958509 1.544265 5.147349 0.000000 1.496687 3.613290 2.776240 3.925940 2.543947 5.122596 1.527288 6.465210 0.000000 8.909823 11.134962 10.359188 3.958503 5.151023 2.572412 6.493694 1.554690 7.694967 0.000000 10.105444 12.311386 11.687705 5.108810 6.443743 3.895637 7.680439 2.533940 8.974232 1.475140 0.000000 1.379103 1.384957 1.253258 6.254924 4.956182 7.530805 3.699697 8.824617 2.423906 10.101865 11.350230 0.000000 11.149941 13.333457 12.818595 6.171602 7.571533 5.063955 8.734038 3.615790 10.079833 2.710209 1.235127 12.426206 0.000000 12.443371 14.597742 14.191450 7.509967 8.954904 6.490455 10.046632 5.000863 11.434642 4.182766 2.707687 13.746288 1.472565 0.000000 3.593883 1.482195 2.750606 8.588328 7.348304 9.914051 6.016647 11.163964 4.829679 12.480201 13.696706 2.409146 14.743392 16.028883 0.000000 5.106771 7.248040 6.951995 1.109630 2.179919 2.180187 2.797842 2.804816 4.215418 4.250673 5.239724 6.406426 6.209104 7.470756 8.660842 0.000000 5.103750 7.243889 6.951716 1.109637 2.179854 2.180121 2.796375 2.804054 4.214753 4.250082 5.238402 6.404170 6.207129 7.467730 8.657345 1.775669 0.000000 4.141340 6.299159 5.253796 2.178995 1.109940 2.806172 2.186679 4.245935 2.778446 5.265650 6.615453 5.126051 7.776126 9.186868 7.510759 2.533133 3.094292 0.000000 4.139339 6.296128 5.254542 2.178931 1.109926 2.804855 2.186423 4.244532 2.778791 5.263794 6.613259 5.124751 7.773542 9.183522 7.508334 3.094285 2.533993 1.777178 0.000000 6.547912 8.756999 7.803762 2.180408 2.807324 1.110354 4.246707 2.180491 5.241705 2.796834 4.174681 7.640860 5.365524 6.806337 10.031084 3.095939 2.535854 3.130582 2.575660 0.000000 6.550902 8.761074 7.804881 2.180506 2.808063 1.110366 4.248208 2.180627 5.242997 2.796954 4.175429 7.643489 5.366845 6.808659 10.034813 2.535574 3.095969 2.577888 3.129619 1.776844 0.000000 2.637761 4.698534 4.655566 2.812083 2.187300 4.254493 1.106732 5.276665 2.160059 6.685708 7.778771 3.941732 8.771594 10.028642 6.110611 2.581842 3.132248 2.543914 3.103030 4.789452 4.449180 0.000000 2.634509 4.694354 4.655561 2.812608 2.187143 4.253796 1.106749 5.276044 2.159870 6.684509 7.777365 3.939583 8.769887 10.026269 6.107314 3.135516 2.580822 3.103106 2.542694 4.446269 4.790171 1.778458 0.000000 7.659719 9.823240 9.408131 2.817263 4.258982 2.185923 5.278203 1.107448 6.658725 2.182688 2.773332 8.947082 3.664265 4.927205 11.234679 2.590859 3.140025 4.449562 4.789911 3.099541 2.540294 5.172693 5.469117 0.000000 7.657073 9.819522 9.407049 2.817166 4.258379 2.185847 5.276920 1.107437 6.657584 2.182617 2.772419 8.944721 3.662587 4.924271 11.231245 3.141086 2.589926 4.790627 4.447863 2.539958 3.099582 5.467897 5.170743 1.775644 0.000000 2.124811 3.941596 2.721531 4.273768 2.837290 5.309367 2.199484 6.710119 1.105834 7.842610 9.166355 2.682441 10.300657 11.681641 4.997803 4.458195 4.802535 2.617161 3.169615 5.492681 5.194966 2.533101 3.100145 6.842357 7.070749 0.000000 2.124643 3.940997 2.723644 4.271953 2.834235 5.305570 2.199326 6.706932 1.105854 7.838254 9.162192 2.683003 10.296481 11.677114 4.997784 4.801617 4.457983 3.164276 2.614071 5.189670 5.488695 3.100282 2.534805 7.068870 6.839290 1.793925 0.000000 9.032000 11.252277 10.344540 4.234147 5.254302 2.790115 6.659442 2.183824 7.758849 1.109415 2.121310 10.167878 3.255875 4.674595 12.556897 4.773699 4.431382 5.430518 5.130290 2.554673 3.110665 7.023787 6.794258 3.094084 2.534864 7.951814 7.744331 0.000000 9.035107 11.256371 10.346664 4.234855 5.255781 2.791072 6.661267 2.183840 7.760840 1.109407 2.121314 10.170929 3.256381 4.676216 12.560899 4.431888 4.773809 5.133694 5.430303 3.112119 2.555839 6.797433 7.024388 2.534228 3.094041 7.750802 7.948686 1.773611 0.000000 12.641313 14.763569 14.450811 7.785204 9.254314 6.864428 10.275225 5.362480 11.689557 4.696256 3.275164 13.959545 2.138317 1.105839 16.205749 7.802402 7.585326 9.606823 9.430462 7.103922 7.334406 10.299636 10.136008 5.374082 5.055521 12.033209 11.889985 5.056180 5.372908 0.000000 12.591224 14.709604 14.413547 7.742877 9.220064 6.841490 10.227939 5.331106 11.649171 4.697561 3.275959 13.913337 2.137982 1.105819 16.154545 7.544133 7.739463 9.414539 9.571191 7.311544 7.103279 10.089910 10.237133 5.024249 5.314724 11.865075 11.989430 5.373514 5.085198 1.785524 0.000000 13.285775 15.466214 14.943540 8.307620 9.695903 7.164931 10.870491 5.746673 12.211715 4.699066 3.272480 14.562380 2.137280 1.105812 16.878965 8.316674 8.328933 9.860622 9.869900 7.402628 7.387876 10.888339 10.897323 5.744525 5.763692 12.410084 12.415249 5.072463 5.049326 1.785375 1.785290 0.000000 3.954509 2.133815 2.734027 8.847978 7.548683 10.112303 6.305374 11.408168 5.034129 12.676014 13.927278 2.702964 14.998579 16.308325 1.103027 9.052418 8.871766 7.756926 7.546628 10.108527 10.268301 6.579976 6.330041 11.581884 11.440443 5.271544 4.956932 12.656491 12.785336 16.455077 16.504820 17.134917 0.000000 4.283041 2.054036 3.815520 9.245379 8.105018 10.636605 6.689221 11.810963 5.647787 13.182888 14.342930 3.290117 15.346806 16.587274 1.098628 9.248260 9.243056 8.326871 8.322848 10.801373 10.806465 6.684644 6.679529 11.828346 11.823614 5.886135 5.884707 13.299899 13.304939 16.728505 16.671820 17.475362 1.815593 0.000000 3.955510 2.133762 2.738233 8.850063 7.551984 10.116226 6.306593 11.411263 5.036708 12.680518 13.931300 2.705056 15.002346 16.312078 1.103032 8.875086 9.050874 7.552570 7.760007 10.270284 10.116371 6.332076 6.577832 11.445368 11.581420 4.959668 5.275929 12.787096 12.665150 16.559360 16.414587 17.132026 1.799180 1.815527 0.000000 C12H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,10,8,6,4,5,7,9,12,3,2,1/CRV:3.2,4.2,12.3,13.1/rA:35OOO1CCCCCCCC2C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s10;s1s2s3;s11;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6692362 0.0926164 0.0908036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 6430 LenP2D= 20462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.53D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 171 171 171 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.612738289422 -693.596029581925 0.016708707497 -693.845632743570 -0.249603161645 -693.580161843537 0.265470900033 -693.951607935569 -0.371446092031 -693.981851832768 -0.030243897200 -693.982411767422 -0.000559934654 -693.982479750662 -0.000067983239 -693.982500734338 -0.000020983676 -693.982793212198 -0.000292477860 -693.982791945582 0.000001266616 -693.982793485562 -0.000001539981 -693.982793481384 0.000000004179 -693.982793511492 -0.000000030109 -693.982793513191 -0.000000001698 -693.982793513232 -0.000000000042 -693.982793513231 0.000000000002 -693.982793513 17 6.904436487446e+02 -3.360180062306e+03 1.104913385221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123775. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.93D+02 6.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 1.08D+02 5.22D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 6.57D-01 2.09D-01. 103 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.44D-04 2.64D-03. 51 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 4.72D-08 2.53D-05. 6 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 3.56D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 4.14D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 477 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.262 -10.959 120.275 -0.037 0.024 97.373 268.721 -34.111 221.901 -0.094 0.043 160.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.500S 2017-07-27T07:28:47.000+02:00 -18.81169 -18.80869 -18.76171 -10.06625 -9.95729 -9.95423 -9.91384 -9.90968 -9.90048 -9.89974 -9.89491 -9.89453 -9.89435 -9.89350 -9.89079 -1.04165 -0.96088 -0.93473 -0.74156 -0.72518 -0.69922 -0.68338 -0.66226 -0.63314 -0.60215 -0.56525 -0.52826 -0.52425 -0.51464 -0.47865 -0.45153 -0.43311 -0.43062 -0.42017 -0.41857 -0.39629 -0.39307 -0.38987 -0.38419 -0.37494 -0.37411 -0.36982 -0.35491 -0.35051 -0.34645 -0.32572 -0.31250 -0.31037 -0.30159 -0.28982 -0.28973 -0.28437 -0.28076 -0.26053 -0.25468 -0.23806 -0.21055 -0.21012 -0.02406 0.01930 0.02966 0.03405 0.06716 0.07809 0.08169 0.08457 0.09688 0.09980 0.11093 0.11662 0.13435 0.13841 0.14030 0.14589 0.16052 0.16074 0.16481 0.16989 0.17130 0.17896 0.18383 0.18503 0.18834 0.19005 0.19413 0.19839 0.20714 0.21908 0.22062 0.22950 0.23215 0.23615 0.24029 0.24320 0.25220 0.25258 0.25745 0.26238 0.26716 0.26834 0.27944 0.29633 0.29967 0.30135 0.30628 0.30840 0.32382 0.33348 0.34429 0.35408 0.36222 0.36522 0.38997 0.39151 0.40881 0.42107 0.44259 0.45555 0.45990 0.47752 0.48442 0.48974 0.49574 0.50991 0.52707 0.53847 0.54795 0.57281 0.61195 0.63803 0.65129 0.66403 0.72502 0.74402 0.78077 0.80235 0.81253 0.83450 0.83707 0.85443 0.86279 0.87543 0.89158 0.91968 0.92484 0.94872 0.95118 0.97052 0.97973 1.00308 1.00669 1.01342 1.03862 1.04681 1.04685 1.05999 1.06560 1.09389 1.09595 1.12651 1.15104 1.15569 1.15795 1.17496 1.19344 1.23316 1.25584 1.27600 1.31322 1.32098 1.40239 1.51829 1.62132 1.66227 1.73652 22.34216 22.39152 22.48368 22.50810 22.54452 22.58545 22.60978 22.64011 22.66709 22.67188 22.68513 22.84775 41.48531 41.50920 41.52223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 H H H H H -0.234979 -0.246006 -0.277786 -0.379348 -0.376748 -0.366621 -0.389690 -0.376458 -0.310460 -0.481577 0.030132 0.318695 -0.055926 -0.748003 -0.506448 0.198671 0.198566 0.195345 0.195285 0.192580 0.192658 0.217422 0.217437 0.211696 0.211722 0.229656 0.229506 0.225352 0.225418 0.246335 0.246304 0.246504 0.241887 0.237069 0.241813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.234979 -0.246006 -0.277786 0.017889 0.013883 0.018617 0.045169 0.046959 0.148702 -0.030807 0.030132 0.318695 -0.055926 -0.008861 0.214320 0.00000 1.71202799e-01 -4.65349856e-02 1.84979114e-03 2.12261676e+02 -1.09587657e+01 1.20275431e+02 -3.70525172e-02 2.39765516e-02 9.73729799e+01 -18.7919 -0.0010 -0.0004 0.0007 3.2146 4.0174 9.1246 13.7855 26.3363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5733 12.6862 26.3145 31.3290 45.7356 62.7911 69.0515 80.5161 92.6665 120.3063 122.1080 139.6726 150.9300 163.4256 190.2568 203.7316 209.3158 271.0505 303.1524 325.1652 361.0296 386.3475 453.1993 493.1092 532.5824 651.2961 699.8171 724.0962 737.1787 757.2167 765.3337 818.2790 854.3576 899.0421 900.8890 990.1187 990.5191 1011.0037 1031.7192 1033.1085 1042.3747 1056.2232 1069.2301 1079.6361 1105.9675 1108.4552 1117.1736 1151.8648 1154.1666 1169.4144 1196.6814 1210.6457 1216.0042 1251.6469 1261.6491 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1.0590 1.0589 1.0583 1.0592 1.0349 1.0593 1.0976 1.0598 1.0994 1.0563 1.0301 1.1019 1.1044 1.1046 1.1049 1.0985 1.0985 1.1082 1.1049 1.1043 0.0002 0.0004 0.0017 0.0019 0.0030 0.0099 0.0034 0.0093 0.0101 0.0386 0.0226 0.0222 0.0326 0.0969 0.0891 0.0995 0.0689 0.1692 0.2181 0.2857 0.3182 0.3955 0.4127 0.7183 0.7428 1.7757 3.3433 0.3293 0.3512 1.3382 0.3928 0.4833 3.5626 0.6054 4.0398 2.9033 0.7019 2.7965 0.8740 0.8676 3.0996 3.3833 1.9948 1.5138 2.5552 0.9842 0.9221 1.1876 1.0681 2.7803 4.5123 1.2306 1.0913 1.1739 1.2338 1.1058 1.0073 1.0914 1.0988 1.3517 1.4911 1.6360 1.7736 1.7133 1.4168 1.4312 1.3046 1.3564 1.3480 1.3301 1.3157 1.3177 1.3662 1.3684 1.4005 1.4218 1.4382 14.1506 35.7920 5.4394 5.4548 5.4625 5.4897 5.3861 5.5653 5.7838 5.5977 5.8320 5.6098 5.4786 5.8613 5.9716 6.0482 6.0757 6.0571 6.0588 6.1876 6.2807 6.4630 0.0027 0.0076 0.0480 0.0243 0.1895 0.2817 0.0605 3.4230 0.0374 3.6953 4.2588 1.3928 4.9279 1.0063 0.0026 0.9103 13.0885 26.3781 1.1663 14.7795 0.1112 0.5732 7.6498 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