Gaussian 09 GINC-KIMIK2077 CBGUSER 000223562 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20088.inp" -scrdir="/scratch/" chk=000223562.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 000223562 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 4 5 6 3 7 15 8 9 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 32 13 33 14 34 14 35 36 1.5701 1.5336 1.5476 1.5375 1.5568 1.5321 1.1228 1.5327 1.5379 1.121 1.4078 1.402 1.0957 1.0947 1.094 1.0958 1.1009 1.0947 1.0953 1.095 1.0962 1.0944 1.1002 1.0949 1.0947 1.0951 1.0949 1.3955 1.0891 1.3994 1.0884 1.399 1.0884 1.3962 1.0885 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 5 1 1 1 3 3 7 2 2 2 8 8 9 1 1 10 1 1 1 17 17 18 1 1 1 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 4 5 6 5 6 6 3 7 15 7 15 15 8 9 16 9 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 32 13 33 33 14 34 34 14 35 35 13 36 36 108.6892 109.4631 111.8086 107.4385 111.961 107.3605 113.5944 112.0289 105.6598 112.0502 106.051 106.8159 114.325 109.8475 107.8666 109.7319 107.4809 107.3165 119.1712 122.4846 118.3437 110.8169 111.3802 112.258 107.438 107.388 107.3247 111.0687 111.4853 111.633 106.865 107.1254 108.4373 112.0467 111.505 110.7673 107.5539 107.2864 107.4547 112.0265 111.0163 110.9951 107.6453 107.3788 107.5732 111.519 111.0476 111.716 107.3106 107.6884 107.336 120.9275 119.8478 119.2246 120.7407 120.691 118.568 120.1989 119.8828 119.9183 120.4065 119.6294 119.964 119.381 120.2498 120.3692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 15 15 15 1 1 1 3 3 3 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 1 1 11 11 1 1 10 10 4 4 32 32 4 4 33 33 10 10 34 34 11 11 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 15 3 7 15 3 7 15 10 11 10 11 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 16 8 9 16 8 9 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 32 12 32 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 -52.0891 179.6931 63.7463 -169.1592 62.623 -53.3238 72.007 -56.2108 -172.1576 -64.0539 115.6775 54.3022 -125.9664 171.9406 -8.328 171.9656 -68.4871 51.8955 54.1106 173.6579 -65.9595 -66.4801 53.0673 173.4498 63.7672 -55.2948 -176.744 -173.9912 66.9468 -54.5024 -56.3061 -175.3681 63.1827 -81.5394 154.6065 37.9375 46.6675 -77.1866 166.1444 162.8559 39.0018 -77.6672 60.4428 -60.1749 -179.7926 -68.5883 170.794 51.1762 175.6867 55.069 -64.5487 -65.7678 54.6115 174.2073 58.1482 178.5275 -61.8767 174.5388 -65.0819 54.514 -59.2012 -178.8341 61.3689 174.3068 54.6738 -65.1232 57.8125 -61.8204 178.3826 -179.836 0.1277 0.4214 -179.6148 179.8055 -0.4028 -0.461 179.3308 -0.1239 179.8889 179.9122 -0.0751 0.2053 -179.8539 -179.5908 0.35 -0.1419 179.9225 179.8454 -0.0902 0.102 -179.9625 -179.8387 0.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7920 LenP2D= 26751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00259 0.00285 0.00301 0.00343 0.00511 0.00661 0.00905 0.01660 0.01997 0.02089 0.02101 0.02115 0.02118 0.02124 0.02134 0.02160 0.02956 0.03521 0.04621 0.04781 0.04997 0.05142 0.05201 0.05269 0.05293 0.05328 0.05425 0.05450 0.05482 0.05517 0.05553 0.05585 0.05679 0.05877 0.06940 0.13588 0.15026 0.15434 0.15641 0.15953 0.15972 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16026 0.16035 0.16054 0.16097 0.16310 0.16499 0.17419 0.18340 0.19553 0.21925 0.21999 0.22332 0.23468 0.26095 0.27423 0.27779 0.28186 0.28909 0.29055 0.29614 0.29780 0.30230 0.31422 0.32079 0.32892 0.33631 0.34127 0.34158 0.34182 0.34216 0.34234 0.34253 0.34261 0.34278 0.34300 0.34359 0.34475 0.34724 0.34877 0.34904 0.34996 0.35022 0.35160 0.35393 0.41429 0.41703 0.44808 0.45214 0.46000 0.46266 RFO step: Lambda=-3.88795304D-07. 1 2 3 0.00137194 0.00000106 0.00000000 0.00000079 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.00473 2.93564 2.95182 2.92964 2.97605 2.92616 2.09871 2.93176 2.92968 2.09530 2.69047 2.68199 2.08879 2.08737 2.08913 2.08712 2.08528 2.09026 2.08768 2.08626 2.09008 2.09011 2.08545 2.09125 2.08995 2.09089 2.09334 2.66570 2.07214 2.67409 2.06769 2.67339 2.07176 2.66740 2.07191 2.07082 1.89636 1.91728 1.94963 1.87807 1.94843 1.87264 1.98319 1.98504 1.82827 1.96104 1.84217 1.84690 2.00995 1.92188 1.87200 1.90753 1.87897 1.86757 2.09101 2.14604 2.04601 1.92334 1.93697 1.95262 1.88416 1.88040 1.88396 1.92473 1.96394 1.93253 1.88208 1.87361 1.88380 1.96505 1.94594 1.92350 1.88314 1.87296 1.86916 1.94276 1.97047 1.91553 1.87919 1.87288 1.87928 1.93817 1.93925 1.93899 1.88379 1.88461 1.87652 2.12292 2.09050 2.06974 2.11991 2.09496 2.06831 2.09911 2.08943 2.09464 2.10171 2.08702 2.09445 2.07670 2.10262 2.10386 -1.07350 2.93664 0.92828 -3.12374 0.88640 -1.12196 1.08355 -1.18951 3.08532 -1.04889 2.11080 1.02616 -2.09734 3.07654 -0.04696 2.98554 -1.21147 0.89395 0.92394 3.01013 -1.16764 -1.17503 0.91115 3.01657 0.99664 -1.10554 3.06778 3.12396 1.02178 -1.08808 -1.10557 3.07543 0.96556 -1.64785 2.46918 0.44290 0.63712 -1.52903 2.72788 2.64183 0.47568 -1.55060 1.04742 -1.07202 3.13789 -1.23662 2.92713 0.85385 3.04474 0.92530 -1.14798 -1.18100 0.93486 3.03142 0.99268 3.10855 -1.07808 3.01527 -1.15205 0.94451 -1.06145 3.12476 1.03640 2.99746 0.90048 -1.18788 0.96761 -1.12937 3.06545 -3.12887 0.00529 -0.00435 3.12981 3.12735 -0.00988 0.00342 -3.13382 0.00130 3.14064 -3.13295 0.00639 0.00057 -3.14136 3.13787 -0.00406 0.00281 3.14118 -3.13653 0.00185 -0.00373 3.14109 3.13820 -0.00017 0.00012 -0.00008 -0.00002 -0.00005 -0.00015 -0.00006 0.00004 -0.00004 -0.00005 0.00003 -0.00006 -0.00007 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00006 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00007 0.00003 -0.00005 -0.00002 0.00010 0.00004 -0.00005 -0.00013 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -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 -0.00003 -0.00014 0.00003 0.00005 0.00000 -0.00003 0.00002 0.00006 -0.00011 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00010 0.00029 -0.00005 -0.00018 -0.00009 0.00014 -0.00023 0.00033 0.00022 -0.00019 0.00006 -0.00018 -0.00016 -0.00018 0.00013 -0.00013 0.00016 0.00022 -0.00004 -0.00001 0.00005 -0.00003 0.00005 -0.00010 0.00001 -0.00001 0.00007 -0.00004 -0.00013 0.00017 0.00010 -0.00004 -0.00006 0.00024 -0.00011 -0.00017 0.00004 -0.00003 0.00002 0.00006 -0.00006 0.00007 -0.00005 -0.00003 0.00002 -0.00006 0.00008 -0.00010 0.00004 0.00000 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 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0.00076 0.00081 0.00064 0.00075 0.00080 0.00076 0.00087 0.00092 -0.00044 -0.00037 -0.00028 -0.00064 -0.00057 -0.00048 -0.00036 -0.00029 -0.00020 -0.00071 -0.00062 -0.00088 -0.00085 -0.00076 -0.00102 -0.00096 -0.00088 -0.00113 -0.00067 -0.00077 -0.00072 -0.00072 -0.00082 -0.00077 -0.00088 -0.00097 -0.00092 0.00027 0.00044 0.00041 0.00034 0.00051 0.00048 0.00036 0.00053 0.00050 -0.00091 -0.00099 0.00002 -0.00007 0.00095 0.00119 -0.00001 0.00023 -0.00005 -0.00006 0.00004 0.00003 0.00003 0.00001 -0.00021 -0.00023 0.00007 0.00009 0.00008 0.00009 -0.00005 -0.00007 -0.00003 -0.00005 0.00023 -0.00015 -0.00008 -0.00017 -0.00040 -0.00017 0.00013 -0.00013 -0.00013 0.00007 -0.00011 -0.00014 -0.00005 -0.00010 -0.00011 -0.00008 -0.00002 -0.00006 -0.00003 -0.00012 -0.00004 -0.00008 -0.00003 -0.00009 -0.00009 -0.00007 -0.00006 -0.00009 -0.00004 -0.00010 -0.00002 -0.00009 -0.00006 -0.00011 -0.00005 -0.00006 -0.00014 0.00010 0.00028 0.00010 -0.00037 0.00003 0.00023 0.00012 -0.00007 -0.00053 0.00013 0.00016 -0.00020 -0.00018 0.00028 -0.00016 0.00022 0.00008 0.00000 -0.00008 0.00010 0.00012 0.00003 0.00012 -0.00012 -0.00005 -0.00013 0.00012 -0.00013 0.00004 -0.00008 0.00007 -0.00001 -0.00018 0.00015 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00013 0.00020 -0.00006 -0.00004 0.00002 -0.00004 -0.00008 0.00010 -0.00002 -0.00001 0.00005 -0.00007 0.00001 0.00006 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00031 0.00012 -0.00009 -0.00041 0.00002 -0.00019 -0.00069 -0.00025 -0.00046 0.00007 -0.00102 0.00016 -0.00093 0.00005 -0.00104 -0.00070 -0.00074 -0.00080 -0.00065 -0.00069 -0.00074 -0.00028 -0.00033 -0.00038 -0.00102 -0.00092 -0.00084 -0.00126 -0.00116 -0.00107 -0.00133 -0.00122 -0.00114 -0.00164 -0.00113 -0.00129 -0.00175 -0.00124 -0.00139 -0.00175 -0.00123 -0.00139 -0.00093 -0.00099 -0.00110 -0.00087 -0.00093 -0.00104 -0.00086 -0.00092 -0.00102 -0.00050 -0.00067 -0.00059 -0.00102 -0.00119 -0.00111 -0.00089 -0.00106 -0.00097 -0.00042 -0.00031 -0.00039 0.00009 0.00019 0.00012 -0.00014 -0.00003 -0.00010 -0.00076 -0.00077 0.00027 0.00025 0.00078 0.00089 -0.00029 -0.00017 -0.00012 -0.00007 -0.00011 -0.00005 0.00016 0.00004 0.00005 -0.00007 -0.00001 0.00013 -0.00007 0.00008 0.00000 -0.00015 0.00011 -0.00004 3.00495 2.93549 2.95174 2.92947 2.97566 2.92598 2.09884 2.93163 2.92955 2.09538 2.69036 2.68186 2.08874 2.08728 2.08903 2.08704 2.08526 2.09020 2.08764 2.08614 2.09004 2.09004 2.08542 2.09116 2.08986 2.09082 2.09328 2.66560 2.07210 2.67399 2.06766 2.67330 2.07170 2.66729 2.07186 2.07076 1.89622 1.91738 1.94991 1.87818 1.94806 1.87267 1.98342 1.98516 1.82820 1.96051 1.84230 1.84706 2.00975 1.92170 1.87228 1.90738 1.87919 1.86765 2.09100 2.14595 2.04611 1.92346 1.93700 1.95275 1.88405 1.88034 1.88383 1.92485 1.96380 1.93257 1.88200 1.87369 1.88378 1.96488 1.94609 1.92347 1.88320 1.87293 1.86918 1.94276 1.97034 1.91573 1.87913 1.87285 1.87930 1.93813 1.93917 1.93910 1.88377 1.88460 1.87657 2.12285 2.09051 2.06980 2.11986 2.09501 2.06831 2.09911 2.08945 2.09462 2.10170 2.08702 2.09447 2.07673 2.10261 2.10384 -1.07381 2.93675 0.92819 -3.12415 0.88642 -1.12215 1.08286 -1.18976 3.08486 -1.04882 2.10978 1.02633 -2.09826 3.07659 -0.04800 2.98484 -1.21221 0.89315 0.92329 3.00943 -1.16839 -1.17532 0.91082 3.01619 0.99561 -1.10646 3.06694 3.12270 1.02063 -1.08916 -1.10690 3.07421 0.96442 -1.64949 2.46805 0.44162 0.63538 -1.53027 2.72648 2.64009 0.47444 -1.55199 1.04649 -1.07300 3.13679 -1.23749 2.92620 0.85281 3.04388 0.92438 -1.14900 -1.18151 0.93419 3.03083 0.99166 3.10735 -1.07919 3.01438 -1.15311 0.94353 -1.06186 3.12445 1.03601 2.99755 0.90068 -1.18776 0.96747 -1.12940 3.06535 -3.12963 0.00452 -0.00408 3.13006 3.12813 -0.00899 0.00313 -3.13399 0.00118 3.14057 -3.13306 0.00634 0.00073 -3.14131 3.13792 -0.00412 0.00279 3.14131 -3.13660 0.00193 -0.00373 3.14094 3.13832 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000029 0.006623 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.108868e-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 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 4 5 6 3 7 15 8 9 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 32 13 33 14 34 14 35 36 1.59 1.5535 1.562 1.5503 1.5749 1.5485 1.1106 1.5514 1.5503 1.1088 1.4237 1.4193 1.1053 1.1046 1.1055 1.1045 1.1035 1.1061 1.1048 1.104 1.106 1.106 1.1036 1.1066 1.106 1.1064 1.1077 1.4106 1.0965 1.4151 1.0942 1.4147 1.0963 1.4115 1.0964 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 5 1 1 1 3 3 7 2 2 2 8 8 9 1 1 10 1 1 1 17 17 18 1 1 1 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 4 5 6 5 6 6 3 7 15 7 15 15 8 9 16 9 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 32 13 33 33 14 34 34 14 35 35 13 36 36 108.6532 109.852 111.7056 107.6057 111.6369 107.2943 113.6285 113.7343 104.7524 112.3592 105.5488 105.8198 115.1617 110.1156 107.2578 109.2935 107.6568 107.0036 119.8059 122.9588 117.2276 110.1993 110.9801 111.8769 107.9547 107.7387 107.9427 110.2789 112.5253 110.726 107.8353 107.3502 107.9335 112.5893 111.4941 110.2082 107.8957 107.3127 107.0949 111.312 112.8996 109.7519 107.6697 107.3082 107.6749 111.0488 111.1109 111.0962 107.933 107.98 107.5169 121.6345 119.7768 118.5874 121.4619 120.0325 118.5052 120.2703 119.7157 120.0138 120.4189 119.5777 120.0034 118.9861 120.4711 120.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 15 15 15 1 1 1 3 3 3 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 1 1 11 11 1 1 10 10 4 4 32 32 4 4 33 33 10 10 34 34 11 11 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 15 3 7 15 3 7 15 10 11 10 11 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 16 8 9 16 8 9 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 32 12 32 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 -61.5069 168.2569 53.1864 -178.9769 50.7869 -64.2835 62.0826 -68.1536 176.7759 -60.0968 120.9398 58.7947 -120.1687 176.2726 -2.6908 171.0586 -69.4119 51.2196 52.938 172.4675 -66.901 -67.3245 52.2049 172.8365 57.1031 -63.343 175.7706 178.9899 58.5438 -62.3426 -63.3447 176.2092 55.3228 -94.4148 141.4734 25.3765 36.5045 -87.6072 156.2959 151.3659 27.2542 -88.8427 60.0128 -61.4221 179.7879 -70.853 167.7122 48.9221 174.4505 53.0156 -65.7744 -67.6665 53.5636 173.6874 56.8764 178.1065 -61.7696 172.7623 -66.0076 54.1163 -60.8165 179.0355 59.3811 171.7419 51.5939 -68.0605 55.4398 -64.7082 175.6374 -179.2712 0.303 -0.2494 179.3249 179.1842 -0.5662 0.1958 -179.5546 0.0745 179.9453 -179.5047 0.3662 0.0326 -179.9865 179.7867 -0.2324 0.1608 179.9764 -179.7097 0.1059 -0.2134 179.9711 179.8058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.570078 0.000000 2.616423 1.556845 0.000000 1.533580 2.521929 2.967516 0.000000 1.547609 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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 35 H 1S 2S 36 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|35 H 1S|2S|36 H 1S|2S 1.17435 0.81385 0.72262 0.54437 0.85827 0.85942 0.86488 -0.00287 -0.01834 -0.01964 1.17437 0.81402 0.72148 0.59777 0.85282 0.86045 0.88749 -0.00709 -0.01531 0.09734 1.17433 0.81409 0.72215 0.56657 0.90606 0.85667 0.85056 0.12215 0.05335 -0.00238 1.17440 0.81381 0.75434 0.41946 0.87311 0.78992 0.92305 -0.07248 0.14530 -0.27472 1.17424 0.81419 0.72541 0.70788 0.92819 0.88337 0.90642 0.24793 0.17335 0.20641 1.17420 0.81417 0.72059 0.73977 0.92525 0.92121 0.88101 0.25868 0.23250 0.16053 1.17419 0.81424 0.72169 0.71938 0.88730 0.91615 0.92731 0.17204 0.24019 0.25419 1.17422 0.81425 0.72413 0.70001 0.91205 0.92399 0.88614 0.21320 0.22548 0.16193 1.17424 0.81424 0.72644 0.69177 0.91300 0.90290 0.90096 0.21677 0.20545 0.20070 1.17433 0.81399 0.75097 0.52540 0.89423 0.80902 0.93447 0.11981 0.19749 0.16571 1.17434 0.81397 0.74990 0.55339 0.89046 0.80442 0.94220 0.07862 0.19759 0.21342 1.17438 0.81408 0.75338 0.52998 0.88853 0.79652 0.93907 0.07520 0.19476 0.11190 1.17438 0.81407 0.75383 0.52258 0.88995 0.79692 0.93594 0.10202 0.20129 0.06496 1.17438 0.81413 0.75412 0.52603 0.90048 0.80569 0.91897 0.16505 0.22049 -0.03143 0.51469 0.30681 0.51216 0.25782 0.51420 0.25544 0.51704 0.26499 0.51808 0.26970 0.51622 0.25253 0.51829 0.27025 0.51549 0.26130 0.51772 0.24667 0.51684 0.25456 0.51543 0.26513 0.51672 0.25885 0.51973 0.26591 0.51563 0.26986 0.51626 0.26434 0.51562 0.26681 0.51637 0.27596 0.52133 0.24988 0.52183 0.22655 0.52052 0.25319 0.52042 0.25385 0.52026 0.24956 0.2395 0.1081 -0.0235 0.2638 -87.1296 -89.7493 -84.1765 3.3908 -0.1689 -0.0616 -0.1111 -2.7309 2.8420 3.3908 -0.1689 -0.0616 -54.4227 1.1163 -7.0781 -12.2233 -14.1392 -1.0760 -24.5982 -1.6014 1.5531 -1.0631 -2329.1349 -1041.2940 -680.4408 37.8717 -40.6847 -33.0282 -14.3497 -39.8563 -10.1147 -568.1665 -497.5260 -296.9642 1.3304 -10.8265 2.7935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.590032 0.000000 2.648712 1.574859 0.000000 1.553476 2.553732 3.100012 0.000000 1.562034 2.579735 4.006384 2.514190 0.000000 1.550300 2.599028 3.165471 2.567635 2.506627 0.000000 2.628285 1.548455 2.594847 3.950438 3.010427 3.213999 0.000000 3.557511 2.639076 1.551421 4.294853 4.878372 3.428800 2.960092 0.000000 3.885375 2.561842 1.550319 4.068025 5.050912 4.669812 3.357105 2.529780 0.000000 2.576637 3.100231 3.710907 1.423736 3.051178 3.896233 4.476668 5.148203 4.187620 0.000000 2.612758 3.683046 3.790720 1.419250 3.639506 2.908666 5.075087 4.739880 4.831518 2.426991 0.000000 3.887922 4.415254 4.742107 2.474601 4.360082 5.039448 5.844967 6.182914 5.015203 1.410625 2.813617 0.000000 3.914087 4.846064 4.807394 2.472471 4.793400 4.321451 6.319431 5.849034 5.567805 2.809836 1.415068 2.434983 0.000000 4.423507 5.153263 5.221325 2.870509 5.096703 5.220824 6.653995 6.496300 5.655546 2.450126 2.453054 1.414695 1.411527 0.000000 2.158923 1.110590 2.156681 2.653468 2.778209 3.507273 2.137463 3.487967 2.506446 2.640189 3.952068 3.911576 4.898538 4.892171 0.000000 2.629284 2.178456 1.108787 2.575228 4.140858 3.048808 3.487560 2.163294 2.153662 3.300179 2.931708 4.128296 3.840985 4.364860 2.658356 0.000000 2.203192 3.542092 4.831799 2.691181 1.105340 2.804489 4.080628 5.687659 5.938337 3.254623 3.518890 4.353031 4.555834 4.914342 3.729082 4.762142 0.000000 2.212604 2.907405 4.366503 3.489472 1.104591 2.689280 2.755841 4.955802 5.456592 4.112504 4.538019 5.449945 5.781134 6.173759 3.287305 4.694650 1.787358 0.000000 2.224643 2.772545 4.266492 2.832916 1.105522 3.490756 3.191680 5.342796 5.006383 2.827472 4.136300 4.107258 5.101821 5.101094 2.524979 4.479354 1.785658 1.787369 0.000000 2.193205 2.819464 3.491383 3.525555 2.767502 1.104458 2.857504 3.417625 4.969162 4.745370 4.007750 5.987086 5.422052 6.279019 3.820192 3.680425 3.218515 2.490231 3.752048 0.000000 2.220772 2.903338 2.876403 2.840641 3.498274 1.103482 3.670666 2.901841 4.409537 4.215448 2.813422 5.207128 4.153010 5.191415 3.862443 2.559177 3.800931 3.746507 4.389431 1.784394 0.000000 2.200152 3.563828 4.192576 2.844568 2.707079 1.106117 4.179605 4.488352 5.672708 4.175942 2.882407 5.178467 4.203902 5.199933 4.340719 3.915534 2.550010 2.935629 3.768043 1.780996 1.786849 0.000000 2.915759 2.220899 2.966792 4.375616 3.354259 2.930123 1.104751 2.802231 3.990088 5.167808 5.301177 6.532592 6.642139 7.180090 3.087063 3.784414 4.304423 2.871396 3.828013 2.255302 3.335226 3.882692 0.000000 2.909768 2.206641 3.551496 4.239864 2.684776 3.655491 1.103999 4.056140 4.203445 4.596000 5.485604 5.991397 6.703132 6.926774 2.442253 4.350407 3.755532 2.249941 2.666262 3.259040 4.351592 4.440108 1.785734 0.000000 3.581188 2.191847 2.758776 4.735634 4.035587 4.192295 1.106022 2.987183 3.046251 5.098601 5.856304 6.396913 7.020671 7.262264 2.509265 3.817812 5.125798 3.808404 4.044735 3.834849 4.475852 5.211499 1.780727 1.777630 0.000000 4.147562 2.976142 2.208513 5.078725 5.252918 4.106495 2.755702 1.106039 2.763048 5.815405 5.699427 6.931731 6.837496 7.393241 3.737382 3.095294 6.173076 5.153547 5.624451 3.841263 3.771336 5.195142 2.564087 3.834738 2.451663 0.000000 3.371214 2.892883 2.226476 4.263533 4.644127 2.780579 3.105666 1.103571 3.516170 5.349056 4.564493 6.427507 5.791761 6.625927 3.924810 2.577884 5.337904 4.615341 5.311857 2.644852 2.192818 3.770687 2.608235 4.123529 3.427768 1.783862 0.000000 4.419787 3.577969 2.189059 4.892002 5.840670 4.222100 4.039754 1.106639 2.779608 5.712351 5.105720 6.569975 6.050799 6.727357 4.310701 2.454882 6.585422 5.999614 6.296937 4.327861 3.475333 5.205838 3.896215 5.137431 3.955981 1.782211 1.784405 0.000000 3.959009 2.821269 2.204145 3.810961 5.001486 5.009241 3.845029 3.500458 1.105955 3.572844 4.638158 4.236910 5.171144 5.002563 2.357301 2.471630 5.819137 5.578803 4.776168 5.459885 4.853521 5.907611 4.644400 4.493035 3.644552 3.818666 4.386749 3.753661 0.000000 4.746092 3.536518 2.205305 4.799767 6.031867 5.330582 4.297116 2.718517 1.106449 4.975279 5.318979 5.620278 5.929473 6.072633 3.586805 2.534051 6.868317 6.440310 6.057261 5.652785 4.863989 6.322200 4.775493 5.220165 3.917857 2.996350 3.767825 2.509726 1.789112 0.000000 4.342735 2.810956 2.206098 4.794866 5.289316 5.150721 3.094561 2.853257 1.107748 4.853994 5.718723 5.792677 6.538914 6.578719 2.687567 3.089586 6.284721 5.523920 5.150945 5.241211 5.025291 6.201723 3.792461 3.871668 2.450460 2.639432 3.855444 3.249051 1.790696 1.785820 0.000000 2.768975 2.939628 3.820302 2.186326 2.892619 4.277221 4.096121 5.296108 4.089804 1.096529 3.428197 2.161600 3.906116 3.433198 2.172795 3.717950 3.315111 3.861217 2.304090 4.935535 4.740270 4.669646 4.946004 4.038629 4.628615 5.775566 5.591175 5.970004 3.419862 5.015525 4.532010 0.000000 2.834510 3.969045 3.959773 2.183098 3.932851 2.508998 5.202892 4.564871 5.208659 3.428375 1.094173 3.907487 2.162747 3.432157 4.498524 3.116048 3.774189 4.644184 4.656363 3.584490 2.200901 2.343321 5.198602 5.695607 6.028579 5.567572 4.166493 4.888081 5.230349 5.610879 6.076917 4.348334 0.000000 4.750184 5.099993 5.466471 3.461038 5.044508 6.018092 6.450249 6.970921 5.485422 2.173705 3.909885 1.096326 3.431785 2.180575 4.402392 4.959137 5.070415 6.116929 4.578207 6.910182 6.232003 6.185306 7.246751 6.504300 6.903639 7.636265 7.315305 7.353326 4.561366 6.092852 6.171951 2.478789 5.003798 0.000000 4.787753 5.754686 5.565973 3.457940 5.702628 4.921478 7.203298 6.434975 6.364386 3.906189 2.176276 3.432301 1.096409 2.177680 5.906149 4.527327 5.378969 6.636842 6.107079 6.020097 4.607385 4.684382 7.421246 7.642759 7.910283 7.481734 6.295939 6.508624 6.039135 6.593473 7.381699 5.002506 2.478457 4.343726 0.000000 5.519286 6.208910 6.192445 3.966338 6.150374 6.284242 7.717948 7.457594 6.497950 3.444972 3.448441 2.185061 2.182966 1.095829 5.893096 5.304594 5.912112 7.236357 6.102352 7.353786 6.205188 6.214414 8.262657 7.986309 8.286082 8.368080 7.620266 7.598863 5.777587 6.819436 7.441122 4.336921 4.336239 2.518791 2.516670 0.000000 0.9814577 0.4774067 0.4294900 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= 182 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7893 LenP2D= 26550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.71D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.527983774705 -545.649942012868 -0.121958238163 -545.895082644549 -0.245140631681 -545.894762850482 0.000319794067 -545.900337484162 -0.005574633679 -545.900771814890 -0.000434330728 -545.900785766277 -0.000013951387 -545.900883399475 -0.000097633198 -545.900883796166 -0.000000396691 -545.900883806113 -0.000000009946 -545.900883985653 -0.000000179541 -545.900883993953 -0.000000008300 -545.900883994303 -0.000000000350 -545.900883994320 -0.000000000017 -545.900883994320 0.000000000000 -545.900883994 15 5.434304118332e+02 -3.151572228778e+03 1.119193565413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.42292026e-02 4.25166304e-02 -9.22606136e-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 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001757870 0.003952453 -0.001681286 -0.002728734 -0.001251396 -0.006406724 -0.008219847 -0.005772496 -0.002668687 0.008509913 0.005632706 0.000798002 0.000775129 0.003346061 0.000135132 0.000946951 -0.002534658 0.004481984 0.003096137 0.000553697 -0.001344519 -0.001328128 0.001699052 0.006070046 -0.001895456 -0.001961412 0.000757332 0.002265119 0.000971515 -0.004663965 0.000326703 0.000660516 0.006994100 -0.002738251 -0.001916214 -0.009082035 -0.004787588 -0.002623729 0.008196900 -0.008798615 -0.004870348 -0.000811301 0.000835364 0.000261443 0.006285923 0.007578969 0.002567712 -0.002001435 -0.005191146 0.002990257 0.002373817 0.005384285 0.003671064 0.001016125 -0.000709016 -0.001715558 -0.006774822 0.003998681 0.003016029 -0.000515803 -0.004462118 0.004939400 0.002185098 -0.005540595 0.003831665 0.001809544 0.002068683 0.000528971 0.004819322 0.000725186 0.004644778 -0.003471985 0.004466390 -0.002763735 -0.002790522 0.007217942 0.001532421 -0.001271643 0.003957070 -0.004686394 0.002511839 -0.000852041 -0.007121047 0.001731118 -0.004228036 0.000401976 -0.006365487 0.000411494 -0.006743940 0.003035137 0.007240091 0.002053263 -0.001269358 0.001807487 0.001046976 -0.003883110 0.001716479 0.001288548 0.002931109 -0.001950135 -0.001097804 -0.004953008 -0.002818163 -0.001612806 0.004328186 -0.005322333 -0.002918965 -0.000505024 0.009082035 0.003934997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -545.909077219224 -545.909506207643 -0.000428988419 -545.909505689520 0.000000518124 -545.909728359062 -0.000222669542 -545.909729073424 -0.000000714362 -545.909728864224 0.000000209200 -545.909729380035 -0.000000515812 -545.909729387405 -0.000000007369 -545.909729388157 -0.000000000752 -545.909729388263 -0.000000000106 -545.909729388270 -0.000000000008 -545.909729388 11 5.427723082833e+02 -3.122853241728e+03 1.105247440949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -9.914266 -9.907302 -9.901016 -9.900642 -9.899833 -9.897123 -9.896601 -9.894202 -9.890899 -9.878379 -9.878306 -9.875753 -9.872808 -9.872689 -0.775866 -0.742437 -0.703147 -0.668534 -0.660104 -0.640750 -0.612775 -0.602511 -0.574085 -0.538517 -0.534421 -0.497708 -0.469260 -0.452674 -0.416797 -0.403656 -0.395895 -0.395063 -0.387316 -0.372240 -0.367672 -0.353128 -0.344582 -0.339707 -0.333331 -0.324486 -0.324324 -0.318475 -0.315783 -0.308041 -0.305659 -0.295042 -0.280326 -0.278505 -0.264757 -0.255477 -0.250868 -0.219835 -0.210826 -0.033526 -0.030029 0.068004 0.092197 0.095915 0.103923 0.105218 0.109952 0.112768 0.120431 0.123757 0.132370 0.138188 0.141203 0.142491 0.146029 0.149456 0.160390 0.164497 0.167067 0.170235 0.177981 0.185951 0.187717 0.194849 0.204880 0.207730 0.213773 0.221213 0.227431 0.239757 0.246824 0.248224 0.250679 0.262076 0.269840 0.274058 0.281729 0.289079 0.302475 0.316631 0.320781 0.322816 0.329749 0.337171 0.342044 0.353904 0.363279 0.374785 0.375750 0.387202 0.394067 0.397793 0.404890 0.415633 0.420713 0.430932 0.434001 0.435058 0.438092 0.457790 0.471500 0.475808 0.482555 0.499847 0.502802 0.515004 0.526302 0.540310 0.561404 0.582696 0.598719 0.611726 0.631056 0.638498 0.651470 0.667364 0.702573 0.710369 0.731293 0.781911 0.850675 0.880021 0.905130 0.920762 0.940440 0.944690 0.959902 0.981651 0.986489 1.007290 1.035787 1.046239 1.051422 1.074930 1.087462 1.104083 1.112703 1.123836 1.138408 1.155555 1.160745 1.174057 1.183068 1.200466 1.209584 1.223107 1.245758 1.275811 1.290825 1.327290 1.346958 1.379028 1.407378 1.448347 1.477482 1.529834 22.340937 22.512131 22.564342 22.566324 22.614658 22.623163 22.651107 22.658928 22.675484 22.691023 22.697422 22.717838 22.744240 22.789910 15.959986 15.955221 15.955516 15.955478 15.956228 15.954322 15.954439 15.959087 15.959666 15.956031 15.955831 15.956450 15.956782 15.956948 1.426479 1.358348 1.377270 1.579961 1.526025 1.427341 1.325156 1.348420 1.332987 1.459989 1.464213 1.366253 1.191705 1.078141 0.949542 1.111176 1.144653 1.167709 1.130990 0.993332 1.175937 1.034019 1.082068 1.031603 1.094562 1.069066 1.076673 1.180227 1.095422 1.059634 1.196347 1.199823 1.296369 1.302679 1.323849 1.332666 1.323667 1.135825 1.224041 1.374419 1.422035 1.082672 1.142154 1.460768 1.057187 1.104390 1.032745 1.064613 1.136878 1.105380 1.088103 1.249523 1.077699 1.172484 1.154823 1.034789 1.056811 0.986374 1.124298 1.213064 1.154442 1.137087 1.146839 1.181729 1.220999 1.106059 1.385102 1.220152 1.163099 1.314877 1.123986 1.266631 1.265576 1.253806 1.348855 1.288020 1.322128 1.306206 1.401977 1.517592 1.449076 1.708337 1.343601 1.760120 1.355086 1.532117 1.809531 1.639968 1.523653 1.754574 1.845777 1.873751 1.631015 1.908717 2.037391 2.072261 2.185872 2.224824 2.318995 2.357627 2.200226 2.010033 1.947743 2.169359 2.032562 1.660895 1.934381 1.847948 1.877657 1.943763 2.148574 2.017439 3.196081 1.795847 2.012069 2.057422 2.203936 2.141464 2.737373 2.354395 2.478857 2.746036 3.082036 2.946282 3.025338 2.974831 2.860637 3.076672 3.046256 3.003590 2.787794 2.724313 3.012640 2.759341 2.704529 2.665205 2.688317 2.784629 2.644665 2.629739 2.610716 2.630353 2.687453 2.804783 2.778172 2.708551 2.679473 2.756183 2.746816 2.799586 2.754761 2.797825 2.865551 2.866987 3.188888 2.977390 57.407816 57.416165 57.408628 57.408533 57.393025 57.398180 57.399601 57.396263 57.396934 57.389070 57.397035 57.386823 57.394056 57.382311 5.427723082833D+02 PT3525.900S Sun Dec 3 10:26:12 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 35 36 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.203103 0.016639 -0.063528 0.453803 -0.767381 -0.827897 -0.826688 -0.735396 -0.746465 -0.385410 -0.418322 -0.277795 -0.255947 -0.247900 0.178498 0.230016 0.230363 0.217969 0.212222 0.231246 0.211460 0.223211 0.235606 0.228601 0.219438 0.224429 0.214362 0.214518 0.219395 0.217571 0.207669 0.228796 0.251614 0.226284 0.225729 0.230187 0.00000 -9.89712 -9.89660 -9.89420 -9.89090 -9.87838 -9.87831 -9.87575 -9.87281 -9.87269 -0.77587 -0.74244 -0.70315 -0.66853 -0.66010 -0.64075 -0.61277 -0.60251 -0.57409 -0.53852 -0.53442 -0.49771 -0.46926 -0.45267 -0.41680 -0.40366 -0.39589 -0.39506 -0.38732 -0.37224 -0.36767 -0.35313 -0.34458 -0.33971 -0.33333 -0.32449 -0.32432 -0.31847 -0.31578 -0.30804 -0.30566 -0.29504 -0.28033 -0.27850 -0.26476 -0.25548 -0.25087 -0.21984 -0.21083 -0.03353 -0.03003 0.06800 0.09220 0.09591 0.10392 0.10522 0.10995 0.11277 0.12043 0.12376 0.13237 0.13819 0.14120 0.14249 0.14603 0.14946 0.16039 0.16450 0.16707 0.17023 0.17798 0.18595 0.18772 0.19485 0.20488 0.20773 0.21377 0.22121 0.22743 0.23976 0.24682 0.24822 0.25068 0.26208 0.26984 0.27406 0.28173 0.28908 0.30247 0.31663 0.32078 0.32282 0.32975 0.33717 0.34204 0.35390 0.36328 0.37478 0.37575 0.38720 0.39407 0.39779 0.40489 0.41563 0.42071 0.43093 0.43400 0.43506 0.43809 0.45779 0.47150 0.47581 0.48255 0.49985 0.50280 0.51500 0.52630 0.54031 0.56140 0.58270 0.59872 0.61173 0.63106 0.63850 0.65147 0.66736 0.70257 0.71037 0.73129 0.78191 0.85067 0.88002 0.90513 0.92076 0.94044 0.94469 0.95990 0.98165 0.98649 1.00729 1.03579 1.04624 1.05142 1.07493 1.08746 1.10408 1.11270 1.12384 1.13841 1.15556 1.16074 1.17406 1.18307 1.20047 1.20958 1.22311 1.24576 1.27581 1.29083 1.32729 1.34696 1.37903 1.40738 1.44835 1.47748 1.52983 22.34094 22.51213 22.56434 22.56632 22.61466 22.62316 22.65111 22.65893 22.67548 22.69102 22.69742 22.71784 22.74424 22.78991 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 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 -9.91427 -9.90730 -9.90102 -9.90064 -9.89983 -9.89712 -9.89660 -9.89420 -9.89090 -9.87838 -9.87831 -9.87575 -9.87281 -9.87269 -0.77587 -0.74244 -0.70315 -0.66853 -0.66010 -0.64075 -0.61277 -0.60251 -0.57409 -0.53852 -0.53442 -0.49771 -0.46926 -0.45267 -0.41680 -0.40366 -0.39589 -0.39506 -0.38732 -0.37224 -0.36767 -0.35313 -0.34458 -0.33971 -0.33333 -0.32449 -0.32432 -0.31847 -0.31578 -0.30804 -0.30566 -0.29504 -0.28033 -0.27850 -0.26476 -0.25548 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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 35 H 1S 2S 36 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|35 H 1S|2S|36 H 1S|2S 1.17441 0.81387 0.72209 0.56285 0.84669 0.85029 0.85886 0.01239 -0.00958 -0.01591 1.17440 0.81402 0.72149 0.60851 0.84684 0.85262 0.88829 0.00402 0.00511 0.09019 1.17436 0.81411 0.72315 0.56886 0.89734 0.84929 0.85244 0.10813 0.04842 0.03149 1.17445 0.81386 0.75386 0.43626 0.87001 0.78021 0.91268 -0.08220 0.14294 -0.26239 1.17427 0.81422 0.72407 0.72007 0.92358 0.87200 0.90328 0.24424 0.16785 0.21408 1.17423 0.81422 0.72119 0.73551 0.91902 0.91691 0.87460 0.25974 0.23527 0.16027 1.17423 0.81428 0.72119 0.72292 0.88253 0.90842 0.91845 0.17265 0.22638 0.25483 1.17426 0.81429 0.72346 0.70702 0.89296 0.91688 0.89152 0.18726 0.23386 0.19255 1.17428 0.81427 0.72509 0.70345 0.91240 0.89070 0.89246 0.23310 0.19289 0.19825 1.17437 0.81402 0.75052 0.54462 0.89176 0.79973 0.92632 0.13015 0.20661 0.15431 1.17438 0.81400 0.74945 0.57188 0.88474 0.79575 0.93635 0.06822 0.20979 0.21462 1.17441 0.81411 0.75324 0.53832 0.88311 0.78953 0.93266 0.05627 0.20519 0.11915 1.17441 0.81410 0.75349 0.53404 0.88772 0.78924 0.92705 0.10892 0.20528 0.05324 1.17441 0.81416 0.75401 0.53879 0.89735 0.79692 0.91062 0.15773 0.22488 -0.02295 0.51972 0.29256 0.51758 0.25775 0.51045 0.26360 0.51297 0.26668 0.51321 0.27550 0.51243 0.26896 0.51445 0.26101 0.51095 0.27186 0.51356 0.26498 0.51359 0.25634 0.51129 0.27521 0.51216 0.27266 0.51538 0.25044 0.51123 0.27894 0.51178 0.26486 0.51136 0.27592 0.51109 0.28446 0.51812 0.25879 0.51927 0.23372 0.51679 0.26104 0.51665 0.26210 0.51617 0.25726 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 36 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.184025 -0.005491 -0.067582 0.460315 -0.757663 -0.810967 -0.795867 -0.734063 -0.736887 -0.392406 -0.419173 -0.265970 -0.247501 -0.245935 0.187718 0.224673 0.225952 0.220351 0.211284 0.218612 0.224546 0.217188 0.221461 0.230068 0.213501 0.215173 0.234175 0.209835 0.223364 0.212722 0.204459 0.223085 0.247008 0.222169 0.221251 0.226570 0.00000 8.85019003e-02 5.70496256e-02 7.17273734e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2249 0.1450 0.0018 0.2676 -86.9625 -90.1299 -84.0713 3.2534 -0.5265 0.2886 0.0920 -3.0753 2.9833 3.2534 -0.5265 0.2886 -54.8863 1.1109 -5.7020 -10.3537 -15.3909 -0.6008 -23.5851 -1.7876 2.9247 -2.1183 -2474.0460 -1053.0559 -690.8013 50.0062 -91.8871 -28.5062 -25.8065 -79.5307 -20.0443 -596.5644 -521.3926 -298.4271 4.7012 -22.0580 5.9780 0 -545.9097294 8.629E-9 2.821E-5 0.0684259,-2.2864235,2.2179977,2.4187958,-0.3914595,0.2145545 C01 [X(C14H22)] 0.0885019 0.0570496 0.0007173 @ -0.000018116 0.000032839 0.000025959 0.000078735 -0.000110759 0.000041352 0.000025464 0.000100778 -0.000032084 -0.000073947 0.000052801 0.000019988 -0.000018191 -0.000027979 0.000012429 -0.000068577 0.000037094 -0.000022845 -0.000008628 -0.000028909 -0.000008052 0.000023756 -0.000023503 -0.000066581 0.000029644 0.000045750 -0.000019305 0.000006125 -0.000020433 0.000017610 0.000033472 -0.000029687 -0.000022479 0.000008983 -0.000004596 0.000036705 0.000019147 -0.000001624 -0.000019396 0.000024339 0.000014548 0.000016110 -0.000027673 -0.000011395 -0.000034750 -0.000028625 -0.000017207 0.000001310 0.000011461 0.000002917 -0.000005924 -0.000042353 -0.000013294 -0.000007419 -0.000001582 0.000024293 0.000038914 -0.000020053 -0.000028115 0.000004121 -0.000011865 0.000010643 -0.000011978 0.000016413 -0.000013929 -0.000000604 -0.000018074 -0.000006154 -0.000002010 0.000004482 -0.000033841 0.000018101 -0.000011272 0.000007506 0.000005655 -0.000005817 0.000002905 0.000001478 0.000013072 -0.000010959 -0.000027105 0.000019119 0.000029420 -0.000017019 0.000024246 0.000010433 0.000018326 -0.000003797 0.000029025 -0.000005837 -0.000018722 -0.000008082 -0.000007424 -0.000009967 -0.000000413 0.000013288 0.000004428 -0.000004499 0.000003497 0.000001271 0.000004153 0.000026804 0.000019748 -0.000006115 -0.000004945 0.000023355 -0.000003612 0.000014111 168.14979999999997 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000223562 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20862.inp" -scrdir="/scratch/" chk=000223562-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 000223562 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000360 0.000086 0.116550 0.028891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.902166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.9237463611 184 424 184 53 53 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 36 36 36 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 0 168.14979999999997 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.590032 0.000000 2.648712 1.574858 0.000000 1.553476 2.553731 3.100012 0.000000 1.562033 2.579734 4.006383 2.514190 0.000000 1.550300 2.599028 3.165470 2.567635 2.506627 0.000000 2.628284 1.548455 2.594848 3.950437 3.010426 3.213999 0.000000 3.557512 2.639076 1.551422 4.294853 4.878372 3.428800 2.960093 0.000000 3.885375 2.561842 1.550319 4.068025 5.050912 4.669812 3.357106 2.529780 0.000000 2.576638 3.100230 3.710907 1.423736 3.051178 3.896234 4.476668 5.148203 4.187620 0.000000 2.612759 3.683047 3.790720 1.419251 3.639506 2.908667 5.075088 4.739881 4.831518 2.426992 0.000000 3.887922 4.415253 4.742106 2.474601 4.360082 5.039449 5.844966 6.182914 5.015202 1.410625 2.813617 0.000000 3.914087 4.846063 4.807393 2.472471 4.793400 4.321451 6.319430 5.849034 5.567805 2.809836 1.415067 2.434983 0.000000 4.423507 5.153263 5.221325 2.870509 5.096703 5.220824 6.653995 6.496300 5.655546 2.450126 2.453054 1.414696 1.411527 0.000000 2.158923 1.110590 2.156681 2.653468 2.778209 3.507273 2.137463 3.487968 2.506446 2.640189 3.952069 3.911576 4.898538 4.892171 0.000000 2.629284 2.178456 1.108787 2.575228 4.140858 3.048808 3.487561 2.163294 2.153663 3.300179 2.931708 4.128295 3.840985 4.364861 2.658357 0.000000 2.203191 3.542092 4.831798 2.691180 1.105340 2.804489 4.080627 5.687658 5.938337 3.254623 3.518890 4.353031 4.555833 4.914342 3.729082 4.762141 0.000000 2.212603 2.907406 4.366503 3.489472 1.104590 2.689280 2.755840 4.955803 5.456593 4.112504 4.538020 5.449945 5.781133 6.173759 3.287305 4.694650 1.787357 0.000000 2.224643 2.772545 4.266492 2.832916 1.105522 3.490757 3.191680 5.342796 5.006384 2.827472 4.136301 4.107258 5.101822 5.101094 2.524979 4.479355 1.785658 1.787369 0.000000 2.193205 2.819465 3.491383 3.525555 2.767502 1.104459 2.857504 3.417626 4.969162 4.745370 4.007751 5.987086 5.422052 6.279020 3.820192 3.680425 3.218514 2.490231 3.752048 0.000000 2.220773 2.903338 2.876402 2.840642 3.498274 1.103481 3.670666 2.901841 4.409537 4.215448 2.813422 5.207128 4.153010 5.191416 3.862443 2.559177 3.800930 3.746507 4.389432 1.784394 0.000000 2.200152 3.563829 4.192576 2.844569 2.707079 1.106118 4.179606 4.488353 5.672708 4.175943 2.882408 5.178468 4.203902 5.199933 4.340720 3.915534 2.550009 2.935629 3.768044 1.780997 1.786850 0.000000 2.915759 2.220901 2.966793 4.375617 3.354259 2.930123 1.104752 2.802231 3.990089 5.167809 5.301179 6.532592 6.642139 7.180091 3.087064 3.784415 4.304423 2.871396 3.828013 2.255302 3.335226 3.882693 0.000000 2.909768 2.206641 3.551496 4.239863 2.684776 3.655491 1.103999 4.056140 4.203445 4.596000 5.485604 5.991396 6.703131 6.926774 2.442253 4.350407 3.755532 2.249942 2.666262 3.259040 4.351592 4.440109 1.785735 0.000000 3.581188 2.191847 2.758776 4.735634 4.035587 4.192295 1.106023 2.987183 3.046252 5.098602 5.856305 6.396913 7.020671 7.262265 2.509265 3.817812 5.125798 3.808405 4.044735 3.834848 4.475852 5.211500 1.780727 1.777630 0.000000 4.147561 2.976142 2.208513 5.078725 5.252917 4.106495 2.755703 1.106039 2.763048 5.815405 5.699427 6.931731 6.837495 7.393241 3.737382 3.095294 6.173075 5.153548 5.624451 3.841263 3.771336 5.195143 2.564087 3.834737 2.451663 0.000000 3.371213 2.892883 2.226476 4.263532 4.644127 2.780578 3.105666 1.103571 3.516170 5.349056 4.564493 6.427506 5.791760 6.625927 3.924810 2.577883 5.337903 4.615341 5.311857 2.644852 2.192817 3.770687 2.608235 4.123529 3.427768 1.783862 0.000000 4.419787 3.577969 2.189059 4.892002 5.840669 4.222100 4.039754 1.106638 2.779608 5.712351 5.105720 6.569975 6.050798 6.727357 4.310701 2.454882 6.585421 5.999614 6.296937 4.327860 3.475332 5.205838 3.896215 5.137431 3.955980 1.782210 1.784405 0.000000 3.959009 2.821268 2.204145 3.810960 5.001485 5.009241 3.845029 3.500458 1.105955 3.572844 4.638157 4.236909 5.171144 5.002564 2.357301 2.471630 5.819136 5.578803 4.776168 5.459885 4.853521 5.907612 4.644401 4.493034 3.644552 3.818665 4.386749 3.753661 0.000000 4.746092 3.536517 2.205305 4.799767 6.031866 5.330581 4.297116 2.718517 1.106449 4.975279 5.318979 5.620277 5.929472 6.072633 3.586805 2.534051 6.868316 6.440310 6.057261 5.652785 4.863989 6.322200 4.775493 5.220165 3.917857 2.996350 3.767824 2.509726 1.789112 0.000000 4.342735 2.810956 2.206099 4.794867 5.289315 5.150721 3.094561 2.853257 1.107749 4.853994 5.718723 5.792677 6.538914 6.578720 2.687567 3.089586 6.284720 5.523920 5.150945 5.241211 5.025291 6.201724 3.792461 3.871667 2.450459 2.639431 3.855444 3.249051 1.790697 1.785821 0.000000 2.768975 2.939628 3.820302 2.186326 2.892619 4.277221 4.096121 5.296108 4.089804 1.096528 3.428197 2.161599 3.906116 3.433197 2.172795 3.717950 3.315110 3.861217 2.304091 4.935535 4.740270 4.669646 4.946005 4.038629 4.628616 5.775565 5.591175 5.970004 3.419862 5.015525 4.532011 0.000000 2.834511 3.969045 3.959773 2.183098 3.932851 2.508998 5.202892 4.564871 5.208659 3.428375 1.094173 3.907488 2.162747 3.432158 4.498524 3.116048 3.774189 4.644185 4.656364 3.584490 2.200902 2.343321 5.198603 5.695607 6.028579 5.567572 4.166492 4.888080 5.230349 5.610879 6.076917 4.348334 0.000000 4.750184 5.099993 5.466470 3.461038 5.044508 6.018092 6.450248 6.970921 5.485421 2.173704 3.909885 1.096326 3.431785 2.180576 4.402392 4.959137 5.070415 6.116929 4.578207 6.910182 6.232004 6.185306 7.246752 6.504299 6.903639 7.636265 7.315305 7.353326 4.561366 6.092852 6.171951 2.478788 5.003799 0.000000 4.787754 5.754686 5.565973 3.457940 5.702628 4.921478 7.203298 6.434975 6.364386 3.906189 2.176275 3.432302 1.096410 2.177681 5.906149 4.527327 5.378969 6.636842 6.107079 6.020097 4.607385 4.684382 7.421246 7.642759 7.910283 7.481734 6.295938 6.508624 6.039135 6.593472 7.381699 5.002506 2.478456 4.343727 0.000000 5.519287 6.208910 6.192445 3.966338 6.150375 6.284242 7.717949 7.457595 6.497950 3.444973 3.448441 2.185062 2.182967 1.095829 5.893097 5.304594 5.912112 7.236358 6.102352 7.353787 6.205189 6.214415 8.262658 7.986310 8.286082 8.368080 7.620266 7.598864 5.777588 6.819436 7.441123 4.336920 4.336239 2.518791 2.516671 0.000000 C14H22 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 0 168.14979999999997 AuxInfo=1/0/N:8,9,7,5,6,14,12,13,10,11,3,2,4,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3/rA:36CCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s3;s3;s4;s4;s10;s11;s12s13;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9814576 0.4774067 0.4294900 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= 8256 NPrTT= 40830 LenC2= 7893 LenP2D= 26550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.71D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.555209498617 -545.670694225550 -0.115484726933 -545.905346192159 -0.234651966609 -545.904591691624 0.000754500535 -545.908829297895 -0.004237606271 -545.909334419996 -0.000505122101 -545.909348575746 -0.000014155750 -545.909631887097 -0.000283311351 -545.909632442144 -0.000000555047 -545.909632428527 0.000000013617 -545.909632637128 -0.000000208601 -545.909632643692 -0.000000006565 -545.909632644398 -0.000000000706 -545.909632644424 -0.000000000026 -545.909632644426 -0.000000000003 -545.909632644 15 5.427728454315e+02 -3.122853700097e+03 1.105247475660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024821. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 2.18D+02 7.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 3.40D+01 1.22D+00. 108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.19D-01 4.58D-02. 108 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 1.75D-05 3.73D-04. 43 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 4.93D-09 6.23D-06. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 2.82D-13 4.22D-08. 1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 2.78D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 479 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.730 17.298 126.408 -2.005 2.570 140.338 276.136 44.994 198.974 -7.414 9.638 275.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2307.100S Sun Dec 3 10:36:47 2017 -9.91427 -9.90730 -9.90102 -9.90064 -9.89983 -9.89712 -9.89660 -9.89417 -9.89088 -9.87839 -9.87831 -9.87574 -9.87280 -9.87268 -0.77587 -0.74243 -0.70314 -0.66853 -0.66010 -0.64075 -0.61278 -0.60251 -0.57409 -0.53851 -0.53442 -0.49771 -0.46926 -0.45268 -0.41680 -0.40364 -0.39589 -0.39505 -0.38731 -0.37224 -0.36767 -0.35313 -0.34459 -0.33972 -0.33334 -0.32449 -0.32433 -0.31847 -0.31579 -0.30804 -0.30566 -0.29505 -0.28033 -0.27850 -0.26476 -0.25548 -0.25087 -0.21983 -0.21081 -0.03352 -0.03002 0.06801 0.09219 0.09592 0.10394 0.10521 0.10995 0.11278 0.12043 0.12375 0.13237 0.13818 0.14120 0.14249 0.14604 0.14946 0.16039 0.16451 0.16707 0.17023 0.17799 0.18595 0.18772 0.19485 0.20488 0.20774 0.21378 0.22121 0.22743 0.23975 0.24681 0.24822 0.25066 0.26207 0.26983 0.27404 0.28174 0.28908 0.30247 0.31664 0.32079 0.32282 0.32977 0.33718 0.34204 0.35393 0.36327 0.37480 0.37575 0.38718 0.39408 0.39779 0.40489 0.41562 0.42070 0.43092 0.43400 0.43505 0.43810 0.45777 0.47150 0.47583 0.48257 0.49985 0.50283 0.51502 0.52636 0.54033 0.56143 0.58273 0.59870 0.61171 0.63110 0.63862 0.65158 0.66737 0.70261 0.71044 0.73133 0.78194 0.85068 0.88005 0.90514 0.92077 0.94048 0.94470 0.95992 0.98165 0.98648 1.00729 1.03579 1.04625 1.05141 1.07493 1.08746 1.10408 1.11269 1.12383 1.13841 1.15555 1.16075 1.17406 1.18307 1.20047 1.20957 1.22310 1.24576 1.27580 1.29084 1.32730 1.34695 1.37902 1.40739 1.44839 1.47746 1.52985 22.34094 22.51214 22.56435 22.56633 22.61466 22.62317 22.65111 22.65894 22.67549 22.69103 22.69743 22.71786 22.74424 22.78991 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 36 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.183045 -0.003566 -0.068047 0.460526 -0.757539 -0.810938 -0.796285 -0.733901 -0.736899 -0.392443 -0.419320 -0.265853 -0.247555 -0.245888 0.187445 0.224647 0.225987 0.220362 0.211294 0.218558 0.224539 0.217197 0.221402 0.230099 0.213459 0.215113 0.234116 0.209832 0.223363 0.212720 0.204455 0.223126 0.246984 0.222133 0.221280 0.226549 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 C C C C C C C C C C C C C C 0.183045 0.183879 0.156600 0.460526 -0.099896 -0.150643 -0.131324 -0.074840 -0.096360 -0.169317 -0.172336 -0.043720 -0.026275 -0.019339 0.00000 9.04024350e-02 5.31896764e-02 -1.27132701e-02 1.70730027e+02 1.72982426e+01 1.26407887e+02 -2.00502368e+00 2.56985088e+00 1.40338124e+02 -22.6191 -0.0004 0.0002 0.0005 6.8137 12.3309 37.1145 50.9325 69.3014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8045 50.8459 69.2784 116.0002 186.4106 194.5404 204.1574 210.4154 242.7764 250.6468 268.8342 278.9568 290.0535 324.1149 333.7962 341.7187 345.9860 381.9111 406.5400 436.2582 465.5812 535.4980 555.7571 592.6890 618.6047 694.6231 704.8590 753.0755 772.9953 818.2368 849.9431 897.2023 907.5079 920.9090 923.7399 935.9265 953.4935 973.9580 987.8943 991.1399 991.8665 1003.1561 1017.0451 1027.9510 1074.5251 1081.4103 1094.7960 1110.8698 1145.2691 1169.9256 1172.9580 1187.8901 1199.6217 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