Gaussian 09 GINC-KIMIK2076 CBGUSER 000220718 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17036.inp" -scrdir="/scratch/" chk=000220718.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220718 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 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 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 34 14 4 5 8 15 7 16 17 6 18 19 9 22 23 10 20 21 11 24 11 25 26 12 27 28 29 13 30 31 14 32 33 1.3818 0.993 1.2072 1.5454 1.5452 1.5088 1.1201 1.5338 1.1072 1.1067 1.5335 1.1046 1.1074 1.5364 1.107 1.105 1.5351 1.1076 1.1073 1.3362 1.0886 1.5002 1.108 1.1106 1.533 1.1073 1.1075 1.0892 1.5327 1.1087 1.1103 1.4974 1.1133 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 8 3 3 3 7 7 16 3 3 3 6 6 18 5 5 5 9 9 22 4 4 4 10 10 20 3 3 11 6 6 6 11 11 25 7 7 7 12 12 27 8 8 9 10 10 10 13 13 30 12 12 12 14 14 32 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 34 5 8 15 8 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 22 23 22 23 23 10 20 21 20 21 21 11 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 29 13 30 31 30 31 31 14 32 33 32 33 33 2 13 13 112.8239 110.9611 110.1943 108.5124 111.3221 107.5484 108.1829 112.3211 109.3599 109.3814 110.084 109.6721 105.8118 111.7905 110.388 108.8513 110.2177 109.412 106.001 110.847 109.6956 110.2112 109.6133 110.0884 106.28 111.2927 109.8567 109.9694 109.8462 109.9206 105.8099 123.932 114.6326 121.4323 112.42 109.7622 109.8722 110.0615 108.6412 105.8679 111.1306 109.8109 109.756 110.0705 110.0836 105.8548 123.6705 121.5111 114.8109 111.2073 110.2016 110.3387 109.8394 109.7101 105.3835 111.2391 110.7381 110.9712 108.7455 110.0562 104.8855 119.2682 109.3489 131.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 4 4 4 20 20 20 21 21 21 3 3 24 24 6 6 25 25 26 26 7 7 7 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 12 12 32 32 33 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 13 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 11 24 11 24 11 24 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 9 29 9 29 8 29 8 29 8 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 2 1 2 1 2 -0.2609 179.1533 164.4496 -73.022 42.4309 -71.7855 50.743 166.1958 46.4952 169.0237 -75.5235 79.3822 -43.6859 -159.6393 -43.7354 -166.8035 77.2431 -162.0794 74.8525 -41.1009 -108.4133 70.9537 15.142 -165.491 133.1037 -47.5293 -178.1144 60.0048 -56.0623 59.7673 -62.1134 -178.1806 -56.2611 -178.1418 65.791 59.3261 -61.8599 -178.5442 -177.5092 61.3048 -55.3794 -61.3264 177.4876 60.8034 -43.7838 -166.6397 77.3338 77.4508 -45.4051 -161.4317 -165.9852 71.1589 -44.8676 -179.9328 58.0426 -57.9291 -58.046 179.9294 63.9577 57.9868 -64.0377 179.9905 -0.989 -179.9407 179.6854 0.7337 15.5647 -165.4199 138.2522 -42.7324 -106.2555 72.7599 179.5725 57.5214 -58.4459 -58.554 179.3949 63.4276 57.7594 -64.2917 179.741 176.1969 55.1441 -60.9147 -61.5419 177.4053 61.3464 53.8511 -67.2018 176.7394 159.5832 -21.0978 -78.203 101.1159 36.1707 -144.5103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6682 LenP2D= 21943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.53D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00195 0.00243 0.00306 0.00332 0.00338 0.00498 0.00564 0.01213 0.01362 0.01787 0.01928 0.03070 0.03114 0.03383 0.03457 0.03483 0.03527 0.03670 0.04114 0.04370 0.04476 0.04656 0.04764 0.04786 0.04791 0.04848 0.04936 0.05288 0.05442 0.05785 0.05982 0.07496 0.07991 0.08184 0.08250 0.08339 0.08394 0.08586 0.09363 0.09623 0.10091 0.12078 0.12135 0.12196 0.12229 0.12358 0.13296 0.14173 0.15644 0.16000 0.16020 0.16972 0.19427 0.21599 0.21731 0.21910 0.21955 0.22052 0.23156 0.24630 0.25966 0.27424 0.28059 0.28201 0.28390 0.28918 0.29102 0.29153 0.30842 0.31175 0.31588 0.32081 0.32218 0.32408 0.32552 0.32574 0.32728 0.32801 0.32853 0.32870 0.32881 0.32896 0.32904 0.32939 0.32969 0.33040 0.33154 0.33208 0.33339 0.34935 0.35068 0.48942 0.49044 0.55829 0.93100 RFO step: Lambda=-3.52771363D-09. 1 2 3 0.00073614 0.00000107 0.00000000 0.00000092 0.00000008 0.00000008 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 A64 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 2.65942 1.88207 2.36233 2.94889 2.93765 2.87931 2.10259 2.92010 2.09495 2.09897 2.92400 2.09355 2.09520 2.92339 2.09334 2.09143 2.92043 2.09394 2.09875 2.57076 2.07685 2.87005 2.09509 2.10037 2.91824 2.09867 2.09856 2.07818 2.91069 2.09182 2.09182 2.86421 2.09395 2.09389 1.90223 1.95244 1.96123 1.85432 1.92892 1.88543 1.87678 1.99880 1.90681 1.88572 1.90578 1.89863 1.86330 1.95308 1.91504 1.90442 1.92654 1.89502 1.86752 1.93128 1.91150 1.92575 1.90731 1.92214 1.86459 1.96788 1.91611 1.90878 1.90240 1.90689 1.85855 2.16422 2.04205 2.07680 1.95198 1.92483 1.91944 1.91479 1.90562 1.84403 1.97081 1.90639 1.90408 1.91223 1.91199 1.85470 2.15800 2.08211 2.04306 1.95632 1.91753 1.91794 1.90939 1.90977 1.84984 1.97884 1.93876 1.93852 1.88059 1.88046 1.84005 2.12252 1.93594 2.22473 0.00065 -3.14077 3.07122 -1.06824 0.95260 -1.03028 1.11344 3.13428 1.01763 -3.12184 -1.10100 1.41712 -0.72760 -2.76851 -0.78235 -2.92706 1.31521 -2.83120 1.30727 -0.73364 -1.94818 1.20988 0.24634 -2.87878 2.30051 -0.82461 -3.05651 1.10195 -0.93127 1.08240 -1.04232 -3.07554 -0.94499 -3.06971 1.18025 1.07326 -1.03045 -3.07820 -3.07176 1.10772 -0.94003 -1.02978 -3.13349 1.10195 -0.76819 -2.90407 1.35222 1.33801 -0.79787 -2.82477 -2.90203 1.24528 -0.78162 -3.13862 1.01223 -1.00825 -1.00616 -3.13849 1.12421 1.01826 -1.11407 -3.13455 0.02520 -3.11143 -3.13317 0.01338 0.24212 -2.90433 2.38373 -0.76272 -1.88623 1.25050 3.13657 1.00977 -1.01904 -1.01757 3.13882 1.11001 1.01064 -1.11615 3.13822 3.13823 1.01751 -1.02457 -1.01351 -3.13423 1.10687 1.00599 -1.11472 3.12637 3.13747 -0.00394 -0.99272 2.14905 0.98487 -2.15654 -0.00003 -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 0.00000 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 0.00000 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 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-0.00268 -0.00267 -0.00290 -0.00272 -0.00296 2.65933 1.88206 2.36234 2.94885 2.93769 2.87930 2.10259 2.92010 2.09495 2.09897 2.92398 2.09355 2.09519 2.92339 2.09335 2.09143 2.92043 2.09394 2.09875 2.57075 2.07685 2.87006 2.09509 2.10037 2.91822 2.09868 2.09856 2.07818 2.91068 2.09182 2.09181 2.86422 2.09400 2.09385 1.90228 1.95243 1.96122 1.85434 1.92896 1.88543 1.87675 1.99883 1.90676 1.88574 1.90578 1.89863 1.86329 1.95309 1.91503 1.90442 1.92654 1.89502 1.86751 1.93131 1.91148 1.92576 1.90730 1.92214 1.86458 1.96785 1.91615 1.90878 1.90240 1.90690 1.85854 2.16425 2.04199 2.07683 1.95197 1.92480 1.91946 1.91476 1.90568 1.84402 1.97085 1.90637 1.90407 1.91221 1.91202 1.85469 2.15798 2.08214 2.04306 1.95630 1.91754 1.91797 1.90938 1.90979 1.84981 1.97886 1.93866 1.93865 1.88044 1.88061 1.84000 2.12257 1.93590 2.22472 0.00047 -3.14117 3.07119 -1.06829 0.95253 -1.03028 1.11343 3.13424 1.01759 -3.12189 -1.10107 1.41733 -0.72739 -2.76828 -0.78215 -2.92686 1.31543 -2.83097 1.30750 -0.73339 -1.94842 1.20972 0.24611 -2.87893 2.30027 -0.82477 -3.05664 1.10182 -0.93141 1.08232 -1.04241 -3.07564 -0.94506 -3.06979 1.18017 1.07320 -1.03050 -3.07824 -3.07181 1.10767 -0.94006 -1.02985 -3.13355 1.10189 -0.76827 -2.90407 1.35223 1.33792 -0.79788 -2.82477 -2.90213 1.24525 -0.78164 -3.13878 1.01209 -1.00836 -1.00630 -3.13861 1.12412 1.01811 -1.11420 -3.13465 0.02532 -3.11129 -3.13313 0.01344 0.24216 -2.90431 2.38370 -0.76277 -1.88626 1.25045 3.13653 1.00975 -1.01905 -1.01762 3.13878 1.10998 1.01058 -1.11621 3.13818 3.13762 1.01716 -1.02489 -1.01412 -3.13458 1.10656 1.00535 -1.11511 3.12603 3.13504 -0.00662 -0.99539 2.14615 0.98215 -2.15950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.006652 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089406e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 34 14 4 5 8 15 7 16 17 6 18 19 9 22 23 10 20 21 11 24 11 25 26 12 27 28 29 13 30 31 14 32 33 1.4073 0.996 1.2501 1.5605 1.5545 1.5237 1.1126 1.5452 1.1086 1.1107 1.5473 1.1079 1.1087 1.547 1.1078 1.1067 1.5454 1.1081 1.1106 1.3604 1.099 1.5188 1.1087 1.1115 1.5443 1.1106 1.1105 1.0997 1.5403 1.1069 1.1069 1.5157 1.1081 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 8 3 3 3 7 7 16 3 3 3 6 6 18 5 5 5 9 9 22 4 4 4 10 10 20 3 3 11 6 6 6 11 11 25 7 7 7 12 12 27 8 8 9 10 10 10 13 13 30 12 12 12 14 14 32 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 34 5 8 15 8 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 22 23 22 23 23 10 20 21 20 21 21 11 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 29 13 30 31 30 31 31 14 32 33 32 33 33 2 13 13 108.9896 111.8664 112.3699 106.2446 110.5192 108.0275 107.5318 114.5227 109.2519 108.0436 109.1934 108.7834 106.7595 111.9033 109.7235 109.115 110.3826 108.5764 107.0011 110.6544 109.5208 110.3374 109.2807 110.1307 106.833 112.7514 109.7851 109.3648 108.9993 109.2569 106.4871 124.0006 117.001 118.9918 111.8402 110.2848 109.9756 109.7095 109.184 105.6551 112.9189 109.2282 109.096 109.5627 109.5491 106.2666 123.6443 119.2964 117.0588 112.0888 109.8662 109.8898 109.4 109.422 105.9879 113.3794 111.0825 111.0692 107.7498 107.7425 105.4268 121.6114 110.9209 127.4677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 4 4 4 20 20 20 21 21 21 3 3 24 24 6 6 25 25 26 26 7 7 7 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 12 12 32 32 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 13 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 11 24 11 24 11 24 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 9 29 9 29 8 29 8 29 8 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 2 1 2 1 0.0375 -179.9529 175.9682 -61.2058 54.5799 -59.0305 63.7954 179.5811 58.3057 -178.8684 -63.0827 81.1948 -41.6883 -158.624 -44.8253 -167.7084 75.3559 -162.2157 74.9012 -42.0345 -111.6227 69.3212 14.1144 -164.9417 131.8097 -47.2464 -175.1253 63.1371 -53.3581 62.0172 -59.7204 -176.2156 -54.1439 -175.8815 67.6233 61.4931 -59.0404 -176.3678 -175.9987 63.4679 -53.8596 -59.0022 -179.5357 63.1369 -44.0138 -166.3907 77.4765 76.6626 -45.7144 -161.8472 -166.2739 71.3492 -44.7836 -179.8299 57.9966 -57.7686 -57.6489 -179.8225 64.4124 58.3419 -63.8316 -179.5968 1.444 -178.2716 -179.5175 0.7669 13.8727 -166.4058 136.5777 -43.7007 -108.0732 71.6484 179.712 57.8555 -58.3868 -58.3023 179.8412 63.5989 57.9056 -63.9509 179.8068 179.8074 58.2992 -58.7038 -58.0698 -179.578 63.419 57.6392 -63.869 179.128 179.7641 -0.2256 -56.8787 123.1316 56.4291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235499 0.000000 8.711466 7.848243 0.000000 7.391224 6.776149 1.545442 0.000000 9.924276 9.192659 1.545201 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85943 0.95104 0.87512 1.00892 1.24565 1.21032 0.21614 0.49042 0.43366 1.13245 0.85923 0.97482 0.82774 1.28116 1.03626 1.09512 0.42374 0.31772 0.25621 1.17430 0.81409 0.72290 0.59176 0.87246 0.86391 0.89477 0.01349 -0.02620 0.13369 1.17431 0.81414 0.72538 0.62347 0.86292 0.89311 0.90194 0.05764 0.17982 0.20021 1.17428 0.81420 0.72184 0.64580 0.88552 0.89805 0.87934 0.14180 0.19721 0.12152 1.17427 0.81427 0.72287 0.62036 0.90775 0.87382 0.88362 0.19635 0.11425 0.12550 1.17428 0.81419 0.72273 0.62058 0.86558 0.89955 0.89974 0.05283 0.18018 0.17124 1.17440 0.81408 0.75079 0.49479 0.89357 0.89859 0.81524 0.13267 0.08532 0.17155 1.17426 0.81425 0.72601 0.62906 0.89798 0.86860 0.91411 0.16000 0.04842 0.19793 1.17428 0.81421 0.72340 0.61600 0.86690 0.89451 0.90199 0.04551 0.16222 0.17534 1.17441 0.81414 0.75048 0.50849 0.87144 0.91321 0.81852 0.07681 0.10120 0.19316 1.17427 0.81425 0.72272 0.61871 0.85443 0.90062 0.91125 0.04975 0.16762 0.17615 1.17422 0.81419 0.72585 0.63560 0.85968 0.91096 0.92578 0.07107 0.18308 0.19333 1.17463 0.81389 0.81100 0.21731 0.87660 0.76671 0.81095 0.10377 0.15865 0.10146 0.51234 0.29039 0.51445 0.26785 0.51629 0.28360 0.51663 0.28279 0.51564 0.27551 0.51577 0.26977 0.51474 0.28926 0.51573 0.27090 0.51627 0.28002 0.52213 0.25787 0.51322 0.27758 0.51035 0.27813 0.51483 0.29170 0.51484 0.28693 0.52089 0.27223 0.51287 0.27300 0.51059 0.26325 0.50383 0.24726 0.50432 0.24258 0.47375 0.15443 0.7061 -1.0161 -1.2268 1.7425 -83.2834 -85.7387 -89.9860 1.5421 4.7631 -3.2746 3.0526 0.5974 -3.6499 1.5421 4.7631 -3.2746 -76.5082 15.3859 -3.8481 -6.9110 -1.2114 -42.9774 14.3566 3.0715 -2.8566 11.0268 -6413.5123 -457.5563 -355.0239 -90.1486 215.9947 -40.6235 -10.5392 55.1589 -5.0727 -1332.2886 -1423.9350 -145.9378 -105.7823 11.4031 -12.4334 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 0 176.12719999999996 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321095 0.000000 8.907358 7.947167 0.000000 7.540465 6.839244 1.560488 0.000000 10.112406 9.349719 1.554535 2.580440 0.000000 10.638651 9.979521 2.570089 3.298769 1.547314 0.000000 6.319996 5.374071 2.612391 1.545249 3.979601 4.699689 0.000000 9.275112 8.084473 1.523664 2.562514 2.529548 2.880613 3.108238 0.000000 11.174845 10.273688 3.054038 4.049378 2.544801 1.546991 5.158394 2.539034 0.000000 4.967034 4.448051 3.983256 2.573565 5.148427 5.749529 1.545428 4.565931 6.375679 0.000000 10.319875 9.185799 2.547626 3.583064 2.865604 2.539284 4.305349 1.360385 1.518766 5.655574 0.000000 3.789132 2.917955 5.186188 3.954653 6.505583 7.133404 2.575244 5.530171 7.582081 1.544265 6.657153 0.000000 2.408542 2.482980 6.510326 5.132046 7.705083 8.257198 3.943782 6.944436 8.824101 2.558533 8.010885 1.540270 0.000000 1.407302 1.250094 7.738864 6.463108 9.031263 9.609994 5.128802 8.033294 10.057604 3.921242 9.114278 2.553915 1.515674 0.000000 8.973350 7.876926 1.112641 2.155109 2.173730 3.493429 2.802710 2.140301 3.916868 4.205549 3.294701 5.248887 6.622866 7.761775 0.000000 7.645134 7.133991 2.192013 1.108599 2.827928 3.000562 2.177877 2.838635 3.777386 2.830903 3.514148 4.259513 5.276759 6.659229 3.078539 0.000000 7.575995 7.094726 2.177744 1.110726 2.756519 3.676306 2.174122 3.499850 4.722105 2.762978 4.485539 4.213824 5.207501 6.602083 2.478844 1.781245 0.000000 9.972743 9.412989 2.192340 2.688372 1.107860 2.194450 4.160173 3.477909 3.509668 5.093816 3.931090 6.531611 7.593982 8.982353 2.607209 2.961302 2.406633 0.000000 10.980043 10.082178 2.185104 3.502053 1.108732 2.171755 4.756912 2.896318 2.759860 6.034509 3.102994 7.309477 8.578359 9.849748 2.384692 3.884667 3.646250 1.781836 0.000000 6.498958 5.334113 2.891307 2.185122 4.334734 4.821854 1.108063 2.802461 4.959308 2.175118 3.892456 2.795304 4.225957 5.245603 3.210709 2.510512 3.093419 4.751687 5.065657 0.000000 6.512640 5.342757 2.810265 2.181593 4.239013 5.231406 1.110609 3.379467 5.650657 2.180350 4.707828 2.805816 4.237890 5.257073 2.544310 3.093921 2.553990 4.402686 4.815991 1.777571 0.000000 9.931782 9.438364 2.803195 2.985274 2.183296 1.107750 4.352609 3.141054 2.179908 5.179411 2.922331 6.593268 7.594844 8.979548 3.857832 2.348984 3.389951 2.550525 3.089516 4.471118 5.081131 0.000000 11.525088 10.975973 3.529048 4.223662 2.193030 1.106738 5.694759 3.939331 2.190101 6.661227 3.482515 8.098376 9.154352 10.549098 4.335498 3.903372 4.400839 2.501293 2.533338 5.893051 6.202008 1.778210 0.000000 8.838726 7.432680 2.247199 2.981526 3.524790 3.973161 2.958184 1.099021 3.525770 4.432373 2.123155 5.113975 6.599502 7.531109 2.496633 3.385021 3.968538 4.393655 3.820548 2.403027 3.063309 4.144279 5.037882 0.000000 11.485323 10.669868 3.965018 4.713815 3.498670 2.193524 5.763951 3.330501 1.108673 6.849496 2.161375 8.033324 9.194293 10.420408 4.912583 4.210717 5.426942 4.354182 3.818748 5.457411 6.392464 2.435793 2.610855 4.212954 0.000000 12.148165 11.165287 3.659395 4.878906 2.940188 2.191649 5.998993 3.174846 1.111468 7.297722 2.156714 8.489816 9.780792 10.997968 4.312850 4.752002 5.461906 3.896171 2.724331 5.831311 6.349932 3.084752 2.440300 4.101493 1.769056 0.000000 5.089167 4.873386 4.236807 2.800062 5.213856 5.961169 2.179950 5.126754 6.805605 1.110571 6.246104 2.183261 2.790918 4.207178 4.341417 3.172137 2.527784 4.929393 6.084495 3.091296 2.532976 5.423530 6.761896 5.122979 7.349401 7.674852 0.000000 5.085230 4.876979 4.283624 2.796156 5.282704 5.595381 2.178187 4.759957 6.234598 1.110509 5.649829 2.183039 2.787533 4.206762 4.756468 2.598491 3.065021 5.234001 6.274841 2.529767 3.094624 4.847080 6.469334 4.753677 6.543686 7.242474 1.776938 0.000000 10.718288 9.453606 3.535923 4.487101 3.956204 3.533636 4.966137 2.127008 2.244022 6.295456 1.099727 7.127147 8.496175 9.486217 4.174790 4.379945 5.463081 5.029193 4.095344 4.344616 5.349111 3.852221 4.395166 2.431224 2.509315 2.664293 7.004930 6.265393 0.000000 4.088068 2.851602 5.334590 4.249984 6.730699 7.217144 2.809785 5.366879 7.450532 2.184463 6.400422 1.106942 2.174953 2.790388 5.479101 4.444009 4.757421 6.925412 7.515240 2.573642 3.134298 6.675683 8.241399 4.816803 7.819240 8.373925 3.100385 2.544697 6.711379 0.000000 4.088618 2.843664 5.300696 4.254878 6.679890 7.505308 2.814304 5.697151 7.935262 2.184767 6.933601 1.106944 2.175238 2.787419 5.128773 4.801842 4.433639 6.701491 7.361161 3.128475 2.588914 7.105009 8.474010 5.184493 8.504417 8.752138 2.542925 3.100419 7.407162 1.767948 0.000000 2.622288 3.174177 6.696154 5.275545 7.776312 8.430310 4.258790 7.350870 9.163426 2.812451 8.462111 2.197299 1.108073 2.132864 6.739514 5.489884 5.113933 7.512036 8.642172 4.785070 4.458022 7.785383 9.252046 7.106638 9.594023 10.090476 2.587051 3.129409 9.056960 3.104536 2.555394 0.000000 2.618689 3.176125 6.725469 5.274927 7.823288 8.179332 4.257714 7.100285 8.751080 2.815396 8.034153 2.197104 1.108037 2.132742 7.010976 5.184768 5.400312 7.715950 8.776397 4.444086 4.795321 7.401036 9.044285 6.844343 8.997016 9.767857 3.139448 2.586605 8.500187 2.551873 3.104560 1.763171 0.000000 0.995951 2.389785 9.693912 8.379895 10.953519 11.498179 7.087207 9.990416 11.968447 5.812963 11.043123 4.516725 3.274523 1.970932 9.715215 8.517380 8.454736 10.852151 11.791054 7.194870 7.208218 10.813291 12.411246 9.477045 12.279768 12.930651 5.980571 5.977925 11.382757 4.690255 4.689707 3.537004 3.533976 0.000000 2.1611635 0.1657110 0.1613128 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= 173 173 174 174 174 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6642 LenP2D= 21803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.500454980654 -618.547799908788 -0.047344928134 -618.803164142658 -0.255364233871 -618.593340213076 0.209823929582 -618.873631121469 -0.280290908393 -618.890947050660 -0.017315929191 -618.891422251254 -0.000475200594 -618.891462486514 -0.000040235260 -618.891464374559 -0.000001888045 -618.891434420093 0.000029954466 -618.891434557605 -0.000000137512 -618.891434572103 -0.000000014498 -618.891434616898 -0.000000044795 -618.891434627493 -0.000000010594 -618.891434627718 -0.000000000226 -618.891434627750 -0.000000000032 -618.891434627749 0.000000000001 -618.891434628 17 6.162054726565e+02 -3.144749711202e+03 1.058198205314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77787737e-01 -3.99772638e-01 -4.82675863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.014825294 -0.009410928 -0.026378347 -0.000714790 0.033197918 0.062511963 0.004087889 -0.008764624 0.005752027 -0.000777952 0.000384741 0.002344999 0.003121787 -0.000351334 0.006051790 0.002445480 -0.004686593 -0.003659734 0.000569770 -0.002128036 -0.004491145 -0.015239824 -0.002580070 0.013502716 0.007970718 -0.004497510 -0.004111043 -0.000774030 0.004649756 0.002655760 0.014573914 0.007348731 -0.010935132 -0.000393789 -0.001816751 0.002708076 0.009941710 -0.001833468 -0.002382917 -0.002582084 -0.025293784 -0.045960302 -0.001502956 -0.001050290 -0.005362844 -0.000594821 0.001136248 -0.000494836 -0.001077566 -0.001774586 0.002595363 -0.001917334 -0.001530620 0.000345318 0.002265448 0.000990073 -0.000394265 -0.000984399 0.000179060 -0.001380116 -0.000118067 -0.001658347 0.001305108 -0.000774429 0.000472005 -0.000211081 0.001163630 -0.000784129 -0.000330214 -0.002195555 0.007914028 -0.000462959 0.000677227 0.000860964 -0.000156190 0.001317894 -0.000198318 -0.000467629 -0.000146786 -0.001407954 0.001574387 0.000389767 0.001118455 -0.001428736 -0.002178360 0.007883089 -0.000189553 0.000233138 -0.000811334 -0.001218650 0.000244913 -0.000911740 -0.002111114 -0.000736329 0.002973033 0.001558496 -0.002945154 0.001081218 0.005062689 0.001476235 0.001301099 0.004158117 0.062511963 0.010080250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.900510905612 -618.900565327615 -0.000054422003 -618.900565666280 -0.000000338665 -618.900565587977 0.000000078303 -618.900565775009 -0.000000187032 -618.900565777557 -0.000000002548 -618.900565778057 -0.000000000500 -618.900565778075 -0.000000000018 -618.900565778074 0.000000000000 -618.900565778 9 6.156527884418e+02 -3.125022822870e+03 1.048673442246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 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 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 -18.809102 -18.767522 -10.037979 -9.917123 -9.897764 -9.896132 -9.892476 -9.891312 -9.890681 -9.887402 -9.887013 -9.886991 -9.886871 -9.885245 -1.015113 -0.935336 -0.752975 -0.734883 -0.703217 -0.669631 -0.660053 -0.625028 -0.575715 -0.541378 -0.529116 -0.518073 -0.515584 -0.443290 -0.440171 -0.438470 -0.433570 -0.411053 -0.410117 -0.393150 -0.377537 -0.369179 -0.362760 -0.350642 -0.342937 -0.339112 -0.335746 -0.332288 -0.316859 -0.313676 -0.296881 -0.290011 -0.288279 -0.278784 -0.274740 -0.266518 -0.261790 -0.252916 -0.233108 -0.203019 -0.050656 -0.008428 0.038691 0.078209 0.092619 0.096286 0.104468 0.110103 0.114889 0.118898 0.128356 0.133496 0.141262 0.146863 0.148086 0.158374 0.160871 0.165276 0.169391 0.180538 0.182568 0.189207 0.195523 0.198847 0.203418 0.207305 0.217678 0.221753 0.226328 0.229717 0.237580 0.246526 0.250260 0.266325 0.268999 0.276995 0.290966 0.295172 0.302102 0.307385 0.314049 0.319206 0.332971 0.340666 0.345974 0.359711 0.369448 0.380890 0.386240 0.392944 0.405437 0.406403 0.417881 0.429718 0.439748 0.446442 0.455847 0.462414 0.477633 0.484502 0.500653 0.502300 0.517835 0.524149 0.540061 0.549022 0.573666 0.581472 0.610974 0.650736 0.652092 0.664197 0.683593 0.694457 0.716031 0.774219 0.805370 0.814677 0.853900 0.868619 0.881404 0.896018 0.909608 0.930331 0.950065 0.967974 0.976989 0.994249 1.004236 1.014008 1.026762 1.053573 1.066196 1.087095 1.102262 1.122628 1.140902 1.142651 1.160228 1.177687 1.182893 1.201104 1.220859 1.262197 1.292394 1.345978 1.368743 1.427490 1.447542 1.525528 1.564465 1.678635 22.384233 22.422514 22.526106 22.569876 22.587642 22.621683 22.650915 22.664550 22.672060 22.691405 22.695709 22.737514 41.452554 41.521904 29.116240 29.117233 15.957881 15.955912 15.958691 15.958032 15.958045 15.958063 15.956768 15.957960 15.956066 15.958774 15.957714 15.957957 2.510606 2.858839 1.336253 1.382360 1.406564 1.455425 1.508352 1.518177 1.598410 1.524122 1.447175 1.363798 1.307570 1.525233 1.110518 1.040518 1.048581 1.196413 2.032145 1.093999 1.203416 1.143322 1.242060 1.387003 1.540835 1.219680 1.263863 1.679791 1.186868 1.289770 1.197635 1.267076 1.193306 1.376439 2.111832 1.203139 1.392939 1.336198 2.431204 1.169623 2.264671 1.352640 1.558761 1.081028 1.043742 1.126499 1.010173 1.081418 1.118792 1.048999 1.281574 1.132705 1.476354 1.995618 1.228975 1.049265 1.085490 1.474192 1.273877 1.229493 1.441300 1.305728 1.252184 1.268725 1.312539 1.382903 1.414276 1.430736 1.225086 1.470063 1.392966 1.392424 1.365420 1.412976 1.412400 1.174455 1.631255 1.257586 1.285097 1.270084 1.365410 1.602651 1.430705 1.530345 1.587694 1.489840 1.765498 1.942286 1.913077 1.716330 1.734993 1.243008 1.954773 2.079314 2.323140 1.981449 1.847117 2.070864 2.591169 2.283199 2.604622 3.163783 1.974117 1.938072 2.346836 1.487824 1.911827 2.205697 2.666668 2.177696 2.466283 2.775352 1.653993 1.700947 2.133588 2.917457 2.579049 2.235358 3.007423 2.736637 2.882602 2.951832 2.992814 3.042623 2.967708 3.073982 2.990359 3.030833 2.931702 2.696149 3.068186 2.843463 2.674132 2.641106 2.639534 2.629330 2.655127 2.680688 2.614036 2.640263 2.597029 2.669755 2.699592 2.768564 2.771592 2.751367 2.807601 2.921674 2.782536 2.991357 4.699056 5.158453 57.405905 57.405930 57.413768 57.408917 57.413304 57.410154 57.395292 57.385145 57.383195 57.381362 57.373917 57.388897 105.854764 105.843182 6.156527884417D+02 PT2624.300S Tue Dec 5 12:49:00 2017 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 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 -0.423007 -0.204452 -0.055169 -0.432936 -0.479559 -0.433071 -0.400889 -0.231012 -0.430610 -0.374340 -0.221872 -0.389775 -0.493765 0.165026 0.197264 0.217699 0.200113 0.200574 0.208847 0.214453 0.196006 0.213372 0.203712 0.219995 0.209199 0.211511 0.193469 0.198234 0.206873 0.214125 0.226156 0.248909 0.253099 0.371824 0.00000 -9.89613 -9.89248 -9.89131 -9.89068 -9.88740 -9.88701 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174 175 176 177 178 179 180 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 -18.80910 -18.76752 -10.03798 -9.91712 -9.89776 -9.89613 -9.89248 -9.89131 -9.89068 -9.88740 -9.88701 -9.88699 -9.88687 -9.88525 -1.01511 -0.93534 -0.75298 -0.73488 -0.70322 -0.66963 -0.66005 -0.62503 -0.57571 -0.54138 -0.52912 -0.51807 -0.51558 -0.44329 -0.44017 -0.43847 -0.43357 -0.41105 -0.41012 -0.39315 -0.37754 -0.36918 -0.36276 -0.35064 -0.34294 -0.33911 -0.33575 -0.33229 -0.31686 -0.31368 -0.29688 -0.29001 -0.28828 -0.27878 -0.27474 -0.26652 -0.26179 -0.25292 -0.23311 -0.20302 -0.05066 -0.00843 0.03869 0.07821 0.09262 0.09629 0.10447 0.11010 0.11489 0.11890 0.12836 0.13350 0.14126 0.14686 0.14809 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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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 1.13238 0.85936 0.95494 0.89084 0.99267 1.20946 1.23883 0.20947 0.44489 0.48547 1.13255 0.85916 0.97813 0.85283 1.30191 1.04130 1.03079 0.44761 0.25407 0.33256 1.17433 0.81410 0.72271 0.60205 0.86339 0.85724 0.89828 0.01870 -0.01092 0.12901 1.17433 0.81416 0.72472 0.62953 0.85597 0.88567 0.90414 0.05699 0.16829 0.20986 1.17430 0.81422 0.72178 0.65037 0.88110 0.89705 0.87457 0.12841 0.19423 0.11819 1.17430 0.81428 0.72291 0.62575 0.90705 0.86769 0.87950 0.20162 0.10991 0.12895 1.17429 0.81421 0.72238 0.62562 0.85784 0.89498 0.90357 0.04914 0.17031 0.17615 1.17445 0.81413 0.75077 0.51433 0.88066 0.89465 0.80767 0.12439 0.06953 0.18897 1.17428 0.81426 0.72546 0.63873 0.89467 0.86355 0.91054 0.16366 0.05333 0.19253 1.17430 0.81421 0.72251 0.62493 0.86003 0.88778 0.90499 0.04601 0.15448 0.17971 1.17446 0.81417 0.75059 0.52842 0.85832 0.91269 0.80507 0.08366 0.09961 0.19318 1.17428 0.81426 0.72324 0.61987 0.84640 0.89911 0.91580 0.04983 0.14395 0.19050 1.17424 0.81419 0.72697 0.63546 0.85386 0.90756 0.92726 0.07006 0.17204 0.20610 1.17473 0.81392 0.81092 0.24954 0.85911 0.81310 0.73489 0.10548 0.11371 0.15366 0.51472 0.28700 0.51436 0.27332 0.51449 0.29344 0.51491 0.28987 0.51430 0.27954 0.51486 0.26993 0.51329 0.29878 0.51489 0.27577 0.51527 0.28159 0.51758 0.26956 0.51253 0.27710 0.51005 0.27882 0.51361 0.29739 0.51347 0.29417 0.51619 0.28451 0.51217 0.26959 0.51225 0.27017 0.50588 0.24209 0.50589 0.24151 0.47360 0.15140 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 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 -0.418315 -0.230904 -0.068886 -0.423664 -0.454223 -0.431960 -0.388486 -0.219557 -0.431016 -0.368948 -0.220167 -0.377242 -0.487731 0.170943 0.198282 0.212324 0.192067 0.195228 0.206162 0.215210 0.187933 0.209340 0.203140 0.212863 0.210370 0.211128 0.189001 0.192361 0.199300 0.218240 0.217584 0.252028 0.252599 0.374996 0.00000 2.45133083e-01 -6.02059493e-01 -3.10484340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6231 -1.5303 -0.7892 1.8311 -81.9504 -89.3467 -86.9598 4.0909 2.0917 -3.5743 4.1352 -3.2611 -0.8741 4.0909 2.0917 -3.5743 -84.2558 9.1306 2.0155 14.0533 -13.4952 -27.0920 -3.2604 2.2221 -1.1217 12.6229 -6494.0386 -526.0297 -309.7849 -21.0873 71.0178 1.6998 -19.0119 -0.3806 -10.0820 -1476.0329 -1362.5063 -149.5553 -115.1506 -1.2238 -13.5059 0 -618.9005658 3.757E-9 6.18E-6 3.0744399,-2.424535,-0.649905,3.041465,1.5551295,-2.6573917 C01 [X(C12H20O2)] 0.2451331 -0.6020595 -0.3104843 @ 0.000020106 0.000018703 0.000011399 0.000002931 0.000013397 0.000011899 -0.000009245 -0.000004252 -0.000003455 0.000004969 0.000001688 0.000005716 0.000003141 -0.000007908 -0.000005305 -0.000001671 -0.000002603 0.000002711 0.000001034 -0.000000110 -0.000000819 0.000004325 -0.000001863 -0.000008999 0.000006059 -0.000005801 0.000007499 -0.000006492 0.000005726 0.000001120 -0.000004712 0.000001921 -0.000001989 -0.000003240 -0.000001888 -0.000006785 0.000014075 0.000015361 0.000004659 -0.000026390 -0.000008117 -0.000017507 0.000000842 -0.000000985 0.000000998 0.000000951 0.000000205 0.000000943 -0.000002117 -0.000002878 -0.000001367 -0.000001273 -0.000003749 -0.000001975 -0.000002503 -0.000006358 -0.000002129 -0.000000564 0.000001405 0.000002186 0.000001060 -0.000000214 0.000000035 -0.000001623 -0.000002052 -0.000000737 -0.000001276 -0.000003015 -0.000002901 -0.000000947 -0.000004789 0.000002446 -0.000001464 -0.000002496 -0.000001241 0.000001942 -0.000005134 -0.000004109 -0.000000202 -0.000000026 -0.000001102 0.000000669 0.000002346 -0.000000509 0.000005199 -0.000004312 0.000003909 -0.000003451 0.000002196 0.000005927 0.000004005 0.000005535 0.000001713 -0.000006569 0.000000205 -0.000002575 -0.000001484 -0.000003058 -0.000000194 0.000003914 0.000002919 0.000000540 176.12719999999996 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000220718 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1935.inp" -scrdir="/scratch/" chk=000220718-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220718 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 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 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 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 (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| 0.000195 0.000045 0.094774 0.023942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.443238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.7960357251 180 416 180 54 54 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321095 0.000000 8.907358 7.947166 0.000000 7.540465 6.839243 1.560487 0.000000 10.112407 9.349719 1.554536 2.580440 0.000000 10.638651 9.979521 2.570089 3.298769 1.547315 0.000000 6.319997 5.374071 2.612391 1.545249 3.979601 4.699689 0.000000 9.275113 8.084473 1.523664 2.562515 2.529549 2.880613 3.108239 0.000000 11.174845 10.273688 3.054038 4.049378 2.544801 1.546991 5.158395 2.539034 0.000000 4.967035 4.448051 3.983255 2.573564 5.148427 5.749528 1.545427 4.565930 6.375678 0.000000 10.319876 9.185799 2.547625 3.583064 2.865604 2.539283 4.305349 1.360386 1.518766 5.655574 0.000000 3.789132 2.917955 5.186188 3.954653 6.505584 7.133404 2.575243 5.530171 7.582082 1.544266 6.657153 0.000000 2.408542 2.482979 6.510326 5.132046 7.705084 8.257199 3.943782 6.944436 8.824102 2.558533 8.010885 1.540270 0.000000 1.407303 1.250093 7.738864 6.463108 9.031263 9.609994 5.128802 8.033293 10.057604 3.921242 9.114277 2.553915 1.515674 0.000000 8.973350 7.876925 1.112642 2.155109 2.173730 3.493430 2.802711 2.140301 3.916868 4.205548 3.294701 5.248887 6.622866 7.761775 0.000000 7.645135 7.133991 2.192013 1.108599 2.827928 3.000563 2.177877 2.838635 3.777387 2.830902 3.514148 4.259512 5.276758 6.659228 3.078540 0.000000 7.575996 7.094726 2.177743 1.110726 2.756519 3.676305 2.174122 3.499850 4.722105 2.762978 4.485539 4.213825 5.207501 6.602083 2.478843 1.781245 0.000000 9.972743 9.412989 2.192341 2.688371 1.107860 2.194450 4.160173 3.477909 3.509668 5.093815 3.931090 6.531611 7.593982 8.982352 2.607209 2.961302 2.406632 0.000000 10.980044 10.082178 2.185105 3.502053 1.108733 2.171755 4.756913 2.896318 2.759859 6.034509 3.102994 7.309477 8.578360 9.849748 2.384692 3.884667 3.646250 1.781836 0.000000 6.498958 5.334112 2.891307 2.185123 4.334734 4.821854 1.108064 2.802461 4.959308 2.175118 3.892456 2.795304 4.225958 5.245602 3.210709 2.510512 3.093420 4.751687 5.065658 0.000000 6.512641 5.342757 2.810264 2.181592 4.239013 5.231405 1.110609 3.379467 5.650656 2.180350 4.707828 2.805816 4.237890 5.257073 2.544310 3.093921 2.553990 4.402685 4.815991 1.777571 0.000000 9.931782 9.438364 2.803195 2.985275 2.183296 1.107750 4.352609 3.141054 2.179907 5.179410 2.922331 6.593268 7.594844 8.979548 3.857832 2.348984 3.389951 2.550525 3.089516 4.471118 5.081130 0.000000 11.525089 10.975972 3.529049 4.223662 2.193030 1.106738 5.694758 3.939331 2.190101 6.661226 3.482514 8.098375 9.154352 10.549098 4.335498 3.903372 4.400839 2.501293 2.533339 5.893051 6.202007 1.778209 0.000000 8.838727 7.432680 2.247198 2.981526 3.524789 3.973161 2.958184 1.099020 3.525770 4.432373 2.123156 5.113975 6.599502 7.531109 2.496632 3.385021 3.968537 4.393654 3.820547 2.403027 3.063308 4.144279 5.037881 0.000000 11.485324 10.669868 3.965017 4.713815 3.498670 2.193524 5.763950 3.330501 1.108673 6.849495 2.161375 8.033323 9.194293 10.420407 4.912583 4.210718 5.426941 4.354182 3.818748 5.457410 6.392463 2.435792 2.610855 4.212953 0.000000 12.148165 11.165287 3.659395 4.878905 2.940188 2.191649 5.998992 3.174845 1.111468 7.297721 2.156713 8.489816 9.780792 10.997968 4.312849 4.752003 5.461906 3.896171 2.724330 5.831311 6.349931 3.084751 2.440300 4.101492 1.769056 0.000000 5.089167 4.873385 4.236807 2.800062 5.213856 5.961170 2.179950 5.126754 6.805606 1.110571 6.246104 2.183261 2.790917 4.207177 4.341417 3.172137 2.527785 4.929393 6.084496 3.091296 2.532976 5.423531 6.761897 5.122979 7.349401 7.674852 0.000000 5.085231 4.876978 4.283624 2.796156 5.282704 5.595381 2.178186 4.759958 6.234598 1.110508 5.649829 2.183039 2.787533 4.206762 4.756468 2.598491 3.065022 5.234001 6.274841 2.529767 3.094624 4.847081 6.469334 4.753677 6.543685 7.242474 1.776938 0.000000 10.718288 9.453605 3.535922 4.487101 3.956204 3.533636 4.966137 2.127008 2.244023 6.295455 1.099727 7.127147 8.496174 9.486216 4.174790 4.379945 5.463081 5.029193 4.095344 4.344615 5.349110 3.852220 4.395166 2.431224 2.509315 2.664293 7.004930 6.265393 0.000000 4.088068 2.851601 5.334591 4.249985 6.730699 7.217144 2.809786 5.366880 7.450533 2.184464 6.400422 1.106942 2.174953 2.790387 5.479102 4.444010 4.757422 6.925413 7.515241 2.573643 3.134299 6.675683 8.241400 4.816804 7.819241 8.373925 3.100385 2.544698 6.711379 0.000000 4.088619 2.843664 5.300695 4.254878 6.679890 7.505308 2.814303 5.697151 7.935261 2.184767 6.933601 1.106944 2.175238 2.787419 5.128772 4.801841 4.433639 6.701490 7.361161 3.128475 2.588914 7.105009 8.474010 5.184493 8.504416 8.752138 2.542924 3.100419 7.407161 1.767948 0.000000 2.622289 3.174177 6.696154 5.275545 7.776311 8.430310 4.258789 7.350870 9.163426 2.812451 8.462111 2.197300 1.108073 2.132864 6.739514 5.489883 5.113933 7.512035 8.642172 4.785070 4.458023 7.785382 9.252045 7.106638 9.594022 10.090475 2.587050 3.129409 9.056960 3.104536 2.555395 0.000000 2.618689 3.176125 6.725469 5.274927 7.823289 8.179332 4.257714 7.100285 8.751081 2.815396 8.034153 2.197104 1.108037 2.132742 7.010977 5.184768 5.400313 7.715950 8.776398 4.444086 4.795321 7.401036 9.044285 6.844344 8.997016 9.767857 3.139448 2.586605 8.500187 2.551874 3.104561 1.763171 0.000000 0.995949 2.389785 9.693912 8.379894 10.953519 11.498179 7.087206 9.990416 11.968447 5.812963 11.043123 4.516725 3.274523 1.970932 9.715214 8.517379 8.454736 10.852151 11.791054 7.194870 7.208218 10.813291 12.411245 9.477045 12.279767 12.930650 5.980570 5.977924 11.382757 4.690254 4.689707 3.537004 3.533975 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:9,10,11,6,7,12,8,5,4,13,3,14,1,2/CRV:3.3,7.3,12.3,14.1/rA:34OO1CCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6;s7;s8s9;s10;s12;s1s2s13;s3;s4;s4;s5;s5;s7;s7;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1611638 0.1657110 0.1613128 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= 7750 NPrTT= 38580 LenC2= 6642 LenP2D= 21803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.518866621491 -618.526372407359 -0.007505785868 -618.771693476535 -0.245321069176 -617.806818429777 0.964875046757 -618.801805432625 -0.994987002847 -618.898889634287 -0.097084201663 -618.900122605261 -0.001232970974 -618.900595417328 -0.000472812067 -618.900608193075 -0.000012775747 -618.900531485505 0.000076707569 -618.900530358979 0.000001126527 -618.900531823476 -0.000001464497 -618.900531821730 0.000000001746 -618.900531831504 -0.000000009775 -618.900531832059 -0.000000000555 -618.900531832210 -0.000000000151 -618.900531832213 -0.000000000003 -618.900531832 17 6.156529157521e+02 -3.125022928019e+03 1.048673444710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664923. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.54D+02 6.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 5.83D+01 2.57D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.46D-01 5.58D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.15D-04 1.18D-03. 45 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 6.92D-09 9.08D-06. 5 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 6.39D-13 9.16D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 2.89D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.841 -1.810 120.500 -8.941 -1.576 106.140 228.106 -9.190 214.102 -21.441 -9.489 192.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1456.200S Tue Dec 5 12:55:18 2017 -18.80910 -18.76752 -10.03798 -9.91712 -9.89776 -9.89613 -9.89247 -9.89131 -9.89069 -9.88740 -9.88701 -9.88699 -9.88687 -9.88524 -1.01511 -0.93534 -0.75297 -0.73488 -0.70322 -0.66963 -0.66005 -0.62503 -0.57571 -0.54138 -0.52912 -0.51807 -0.51558 -0.44329 -0.44017 -0.43847 -0.43357 -0.41105 -0.41012 -0.39315 -0.37753 -0.36918 -0.36276 -0.35064 -0.34294 -0.33911 -0.33575 -0.33229 -0.31686 -0.31368 -0.29688 -0.29001 -0.28828 -0.27878 -0.27474 -0.26652 -0.26179 -0.25292 -0.23311 -0.20303 -0.05065 -0.00843 0.03869 0.07821 0.09262 0.09629 0.10447 0.11010 0.11490 0.11890 0.12836 0.13350 0.14127 0.14687 0.14809 0.15838 0.16088 0.16528 0.16939 0.18054 0.18257 0.18921 0.19552 0.19885 0.20342 0.20731 0.21768 0.22175 0.22633 0.22972 0.23758 0.24653 0.25026 0.26633 0.26900 0.27700 0.29096 0.29517 0.30210 0.30738 0.31406 0.31920 0.33297 0.34067 0.34597 0.35971 0.36945 0.38089 0.38623 0.39294 0.40544 0.40640 0.41789 0.42972 0.43975 0.44644 0.45586 0.46241 0.47763 0.48451 0.50066 0.50230 0.51783 0.52416 0.54008 0.54904 0.57367 0.58148 0.61097 0.65074 0.65208 0.66419 0.68358 0.69444 0.71603 0.77423 0.80538 0.81467 0.85391 0.86862 0.88141 0.89602 0.90961 0.93034 0.95006 0.96797 0.97699 0.99425 1.00424 1.01401 1.02677 1.05358 1.06620 1.08710 1.10226 1.12263 1.14090 1.14265 1.16022 1.17768 1.18289 1.20111 1.22086 1.26220 1.29240 1.34598 1.36875 1.42748 1.44755 1.52554 1.56447 1.67864 22.38423 22.42251 22.52611 22.56988 22.58764 22.62168 22.65091 22.66455 22.67206 22.69141 22.69571 22.73751 41.45255 41.52191 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 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 -0.418323 -0.230901 -0.068879 -0.423515 -0.454255 -0.431812 -0.388459 -0.219681 -0.431149 -0.368893 -0.220113 -0.377222 -0.487682 0.170948 0.198298 0.212269 0.192028 0.195240 0.206164 0.215186 0.187888 0.209314 0.203128 0.212893 0.210393 0.211162 0.188979 0.192333 0.199283 0.218226 0.217571 0.252010 0.252580 0.374993 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 O O C C C C C C C C C C C C -0.043330 -0.230901 0.129419 -0.019219 -0.052852 -0.019370 0.014615 -0.006788 -0.009594 0.012419 -0.020830 0.058575 0.016908 0.170948 0.00000 -2.41987059e-01 -6.30242306e-01 2.51210795e-01 1.69840572e+02 -1.80962743e+00 1.20500249e+02 -8.94088068e+00 -1.57566979e+00 1.06139535e+02 -12.9077 -5.1500 -0.0010 -0.0008 -0.0007 9.1637 15.6260 25.0745 44.5605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0945 24.9534 44.3379 49.9191 63.2591 99.7609 123.2879 126.3434 144.5875 182.5909 217.4719 279.6701 304.6938 392.2320 393.4442 447.3924 486.3807 499.7488 504.8327 549.0825 587.7504 638.4577 696.9465 723.8236 725.5780 747.0526 784.8186 828.5351 843.5211 857.0586 873.4087 906.2416 946.4894 961.9246 979.3833 988.1698 1012.0078 1032.0685 1047.7435 1058.5639 1080.6515 1084.7373 1086.5460 1101.3447 1110.7671 1123.5125 1140.1198 1169.0389 1215.7946 1220.8580 1234.9476 1245.3618 1253.3205 1265.6530 1278.8702 1285.5690 1289.7171 1306.8477 1315.5261 1331.4164 1333.5680 1338.0907 1350.3688 1356.1161 1370.1440 1388.2179 1436.9089 1453.3280 1458.6983 1463.5764 1468.9554 1472.3230 1475.4604 1485.3460 1668.7826 1669.6301 2937.5822 2949.7112 2950.0289 2954.4346 2962.0225 2974.6490 2980.9479 2985.3668 2991.2946 2994.7349 3005.3410 3008.6970 3027.6410 3029.0335 3038.0014 3043.9133 3060.7428 3084.2270 3116.9233 3510.6319 8.1424 4.3099 2.7880 2.3780 3.1395 2.5975 1.9601 3.4368 2.2791 4.2433 3.1862 2.5884 2.4178 3.5998 2.9008 2.4073 3.5799 1.7905 2.7313 3.2173 4.6073 1.3102 1.5221 1.1063 1.5102 1.3611 2.3375 1.6797 1.8890 4.6070 1.7169 2.2110 1.4929 2.4421 1.3723 2.1028 3.0351 3.0317 1.8061 2.3653 2.1495 2.1557 1.7283 1.7893 1.9666 1.3859 1.0684 1.4478 1.2893 1.4061 1.2582 1.4175 1.2098 1.2451 1.3421 1.1072 1.1235 1.3164 1.5302 1.3847 1.6354 1.4473 1.5744 1.5753 1.8511 1.5683 1.0848 1.0884 1.0822 1.0660 1.0860 1.0940 1.0892 1.1000 6.6875 8.2233 1.0804 1.0592 1.0637 1.0596 1.0622 1.0612 1.0667 1.0612 1.0951 1.0604 1.0922 1.0989 1.0994 1.0994 1.1033 1.1032 1.1031 1.0835 1.0986 1.0639 0.0011 0.0016 0.0032 0.0035 0.0074 0.0152 0.0176 0.0323 0.0281 0.0834 0.0888 0.1193 0.1323 0.3263 0.2646 0.2839 0.4990 0.2635 0.4101 0.5715 0.9377 0.3147 0.4356 0.3415 0.4684 0.4475 0.8483 0.6794 0.7919 1.9938 0.7717 1.0699 0.7880 1.3313 0.7756 1.2098 1.8314 1.9026 1.1682 1.5616 1.4790 1.4945 1.2022 1.2788 1.4296 1.0307 0.8183 1.1658 1.1228 1.2348 1.1306 1.2953 1.1197 1.1751 1.2933 1.0781 1.1010 1.3246 1.5603 1.4462 1.7136 1.5268 1.6915 1.7069 2.0474 1.7807 1.3197 1.3545 1.3567 1.3453 1.3807 1.3972 1.3970 1.4299 10.9726 13.5064 5.4933 5.4298 5.4543 5.4492 5.4906 5.5327 5.5846 5.5724 5.7733 5.6030 5.8123 5.8611 5.9374 5.9432 5.9996 6.0226 6.0887 6.0728 6.2886 7.7255 0.8853 0.0137 0.2581 0.2056 0.0756 0.1674 0.1074 0.9839 0.4531 0.7041 0.4942 0.5311 0.9848 8.6320 3.2775 9.9116 16.5106 28.1574 3.3229 4.9982 13.1886 129.2174 22.3284 15.7541 25.7294 1.0824 3.9120 5.2608 2.9263 1.8918 8.6833 8.2777 2.4998 5.1066 6.5289 21.0541 133.4789 28.9912 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