Gaussian 09 GINC-KIMIK2069 CBGUSER 000228312 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26768.inp" -scrdir="/scratch/" chk=000228312.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 000228312 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 37 4 5 8 14 4 6 9 15 16 7 17 18 7 19 20 21 22 10 11 23 12 13 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4386 0.9776 1.548 1.5399 1.5527 1.1172 1.5488 1.5414 1.5515 1.1195 1.1165 1.5338 1.1067 1.1065 1.5328 1.1074 1.1079 1.1063 1.1077 1.5362 1.5344 1.1198 1.5351 1.5358 1.1185 1.0941 1.0955 1.0971 1.095 1.0959 1.0947 1.0957 1.0955 1.0955 1.0953 1.0949 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 4 4 4 4 5 5 8 4 4 4 6 6 9 1 1 1 2 2 3 2 2 2 7 7 17 3 3 3 7 7 19 5 5 5 6 6 21 2 2 2 10 10 11 3 3 3 12 12 13 8 8 8 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 1 2 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 37 5 8 14 8 14 14 6 9 15 9 15 15 2 3 16 3 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 11 23 11 23 23 12 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.6807 109.8537 110.3964 107.6028 112.0829 108.3399 108.4282 109.8711 111.9725 106.6592 112.1713 107.8231 108.0875 111.198 108.7464 100.9568 113.3107 110.9455 110.992 111.2519 110.0448 109.9595 109.4252 110.2203 105.7947 112.7095 108.9082 109.8873 109.8117 109.7387 105.532 111.7639 109.7922 109.7435 109.8049 109.7154 105.8493 110.729 111.8509 107.803 109.3801 108.1976 108.7803 111.6297 110.7856 108.2861 109.3124 108.399 108.3356 111.94 111.0208 111.3186 107.4248 107.9833 106.9232 111.6932 110.9654 111.8607 107.2759 107.7463 107.0557 111.6852 111.092 111.9032 107.1947 107.5672 107.1456 111.6554 111.1773 111.4891 107.3751 107.4736 107.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 37 37 37 5 5 5 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 5 5 5 14 14 14 6 6 6 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 6 6 6 15 15 15 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 2 3 16 1 3 16 1 3 16 1 3 16 7 17 18 7 17 18 7 17 18 10 11 23 10 11 23 10 11 23 1 2 16 1 2 16 1 2 16 7 19 20 7 19 20 7 19 20 12 13 24 12 13 24 12 13 24 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 58.0618 -67.3773 175.8126 -67.2974 55.5536 -178.8121 56.8069 179.6578 -54.7078 174.958 -62.1911 63.4433 -55.7236 -177.1734 66.674 -178.8416 59.7086 -56.444 61.562 -59.8878 -176.0404 61.9877 -175.7346 -56.1916 -175.2009 -52.9232 66.6198 -55.6563 66.6214 -173.8356 70.6034 -53.5926 -179.2021 -164.05 71.754 -53.8555 -46.0036 -170.1996 64.191 52.5897 -69.5324 175.3226 -72.6431 165.2349 50.0898 168.4639 46.3419 -68.8032 53.3572 175.4336 -65.8935 177.4275 -60.4961 58.1768 -63.8352 58.2412 176.9141 56.148 178.2482 -65.8046 177.9587 -59.9411 56.0061 -66.0989 56.0013 171.9485 -54.9146 -177.0075 67.0542 66.6968 -55.3961 -171.3345 -177.7306 60.1765 -55.7619 60.2865 -179.671 -60.6771 -63.423 56.6195 175.6134 178.2252 -61.7322 57.2616 -56.4136 -176.0634 64.4539 66.6322 -53.0176 -172.5003 -175.3799 64.9703 -54.5124 56.5983 176.2255 -64.0631 -66.3222 53.3051 173.0165 175.782 -64.5907 55.1207 -62.9164 177.1896 57.3166 60.5051 -59.3889 -179.2619 178.4406 58.5466 -61.3264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 7682 LenP2D= 25947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.46D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00261 0.00283 0.00307 0.00324 0.00357 0.00379 0.00517 0.00583 0.00715 0.01905 0.01960 0.03357 0.03425 0.03526 0.03729 0.03988 0.04300 0.04378 0.04650 0.04695 0.04777 0.04827 0.04893 0.05040 0.05143 0.05233 0.05342 0.05356 0.05387 0.05463 0.05479 0.05534 0.05558 0.05575 0.05582 0.05669 0.06494 0.07118 0.07646 0.08164 0.08297 0.08356 0.08894 0.10795 0.12427 0.13990 0.14612 0.15698 0.15791 0.15998 0.16000 0.16002 0.16003 0.16011 0.16020 0.16032 0.16039 0.16101 0.16353 0.16514 0.17248 0.17371 0.17581 0.18488 0.20810 0.21993 0.24694 0.25529 0.26929 0.27646 0.27914 0.28570 0.28726 0.28895 0.28992 0.29274 0.29889 0.30165 0.31086 0.31610 0.31651 0.31757 0.32012 0.32769 0.32848 0.32874 0.32907 0.33018 0.33087 0.33223 0.33451 0.34154 0.34162 0.34165 0.34197 0.34214 0.34227 0.34259 0.34306 0.34332 0.34525 0.35068 0.35402 0.51685 RFO step: Lambda=-2.63996811D-09. 1 2 0.00094871 0.00000062 0.00000045 0.00000000 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 R37 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 A67 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80641 1.87218 2.94266 2.93842 2.95335 2.10481 2.94507 2.94023 2.96158 2.10034 2.07863 2.92528 2.08778 2.10277 2.92235 2.10099 2.08824 2.09289 2.09482 2.92724 2.92841 2.09755 2.93035 2.92932 2.09757 2.09475 2.08985 2.08489 2.09414 2.08975 2.08688 2.09274 2.08998 2.08760 2.09287 2.08994 2.08680 1.89400 1.91782 1.96383 1.86105 1.96402 1.87955 1.87208 1.90367 1.98263 1.84654 1.97381 1.89057 1.85960 1.94265 1.92677 1.77934 1.97464 1.92204 1.90844 1.96561 1.91994 1.90812 1.90678 1.91190 1.84776 1.95732 1.90686 1.93061 1.90101 1.92816 1.83559 1.94846 1.91757 1.90419 1.91928 1.91492 1.85714 1.95780 1.95086 1.87230 1.91160 1.87440 1.89383 1.96175 1.93795 1.90221 1.90196 1.87832 1.87890 1.93919 1.92599 1.95175 1.87673 1.89331 1.87405 1.93455 1.92622 1.96539 1.87785 1.88403 1.87247 1.93475 1.92538 1.96587 1.87899 1.88315 1.87240 1.92922 1.92905 1.96552 1.87970 1.88255 1.87469 1.10529 -1.10276 -3.12908 -1.21649 0.96501 3.10655 0.98665 -3.11504 -0.97349 3.03443 -1.06726 1.07429 -0.92553 -3.05707 1.20411 -3.12856 1.02309 -0.99892 1.09508 -1.03646 -3.05847 0.92513 3.08008 -1.12911 3.10315 -1.02509 1.04890 -1.11609 1.03886 3.11285 1.20436 -0.98570 -3.13478 -2.85969 1.23343 -0.91565 -0.82594 -3.01600 1.11811 0.97089 -1.13857 3.13198 -1.25324 2.92048 0.90785 2.97288 0.86342 -1.14921 0.85010 2.98577 -1.23058 3.03212 -1.11539 0.95145 -1.17599 0.95968 3.02652 0.93749 3.07157 -1.18191 3.07643 -1.07267 0.95704 -1.19001 0.94407 2.97378 -0.96229 -3.09539 1.15087 1.15055 -0.98255 -3.01948 -3.12475 1.02533 -1.01159 0.95892 3.03896 -1.15942 -1.21789 0.86215 2.94695 3.01191 -1.19123 0.89357 -1.02278 -3.10140 1.08983 1.15805 -0.92057 -3.01252 -3.08395 1.12061 -0.97134 0.92462 3.00426 -1.18733 -1.23127 0.84837 2.93996 3.01921 -1.18435 0.90725 -1.04083 -3.12017 1.06618 1.12916 -0.95018 -3.04702 -3.12169 1.08215 -1.01469 0.00001 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00001 -0.00002 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00014 0.00013 0.00013 0.00017 0.00015 0.00015 0.00014 0.00013 0.00013 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00009 0.00005 0.00011 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00007 0.00001 0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 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0.00061 0.00058 0.00057 0.00060 0.00050 0.00049 0.00052 0.00057 0.00056 0.00059 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 2.80646 1.87217 2.94267 2.93842 2.95334 2.10481 2.94506 2.94023 2.96160 2.10033 2.07864 2.92529 2.08778 2.10276 2.92235 2.10099 2.08824 2.09289 2.09483 2.92725 2.92839 2.09754 2.93034 2.92931 2.09757 2.09475 2.08985 2.08490 2.09414 2.08975 2.08688 2.09274 2.08999 2.08760 2.09286 2.08994 2.08680 1.89398 1.91781 1.96374 1.86110 1.96413 1.87952 1.87205 1.90366 1.98263 1.84656 1.97381 1.89057 1.85961 1.94263 1.92677 1.77927 1.97465 1.92209 1.90847 1.96558 1.91993 1.90816 1.90676 1.91194 1.84776 1.95732 1.90686 1.93060 1.90103 1.92814 1.83559 1.94852 1.91756 1.90417 1.91927 1.91491 1.85713 1.95771 1.95092 1.87227 1.91160 1.87445 1.89386 1.96176 1.93795 1.90219 1.90195 1.87832 1.87891 1.93917 1.92599 1.95182 1.87673 1.89328 1.87403 1.93459 1.92621 1.96537 1.87784 1.88404 1.87246 1.93476 1.92538 1.96589 1.87898 1.88315 1.87238 1.92922 1.92905 1.96553 1.87969 1.88254 1.87469 1.10530 -1.10276 -3.12907 -1.21640 0.96509 3.10671 0.98680 -3.11489 -0.97327 3.03454 -1.06716 1.07447 -0.92553 -3.05701 1.20415 -3.12852 1.02319 -0.99883 1.09511 -1.03636 -3.05839 0.92663 3.08155 -1.12760 3.10464 -1.02362 1.05042 -1.11459 1.04033 3.11437 1.20431 -0.98574 -3.13491 -2.85977 1.23337 -0.91579 -0.82599 -3.01604 1.11798 0.97084 -1.13865 3.13192 -1.25328 2.92042 0.90780 2.97284 0.86335 -1.14927 0.84998 2.98565 -1.23070 3.03198 -1.11554 0.95130 -1.17613 0.95954 3.02637 0.93745 3.07156 -1.18195 3.07634 -1.07273 0.95694 -1.19010 0.94401 2.97369 -0.96223 -3.09536 1.15093 1.15062 -0.98251 -3.01941 -3.12468 1.02538 -1.01152 0.95959 3.03962 -1.15874 -1.21723 0.86281 2.94763 3.01251 -1.19063 0.89419 -1.02220 -3.10084 1.09043 1.15855 -0.92009 -3.01200 -3.08338 1.12117 -0.97075 0.92466 3.00428 -1.18731 -1.23124 0.84838 2.93998 3.01923 -1.18433 0.90726 -1.04090 -3.12024 1.06610 1.12909 -0.95025 -3.04709 -3.12175 1.08210 -1.01475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.005369 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.016927e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 37 4 5 8 14 4 6 9 15 16 7 17 18 7 19 20 21 22 10 11 23 12 13 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4851 0.9907 1.5572 1.5549 1.5628 1.1138 1.5585 1.5559 1.5672 1.1114 1.1 1.548 1.1048 1.1127 1.5464 1.1118 1.105 1.1075 1.1085 1.549 1.5496 1.11 1.5507 1.5501 1.11 1.1085 1.1059 1.1033 1.1082 1.1058 1.1043 1.1074 1.106 1.1047 1.1075 1.1059 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 4 4 4 4 5 5 8 4 4 4 6 6 9 1 1 1 2 2 3 2 2 2 7 7 17 3 3 3 7 7 19 5 5 5 6 6 21 2 2 2 10 10 11 3 3 3 12 12 13 8 8 8 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 1 2 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 37 5 8 14 8 14 14 6 9 15 9 15 15 2 3 16 3 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 11 23 11 23 23 12 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.5181 109.883 112.5191 106.6301 112.5301 107.6905 107.2624 109.0725 113.5964 105.7991 113.0911 108.3219 106.5473 111.3056 110.3957 101.9487 113.1383 110.1249 109.3456 112.6211 110.0044 109.3275 109.2507 109.5438 105.869 112.1462 109.2552 110.6157 108.92 110.4752 105.1717 111.6386 109.8685 109.1019 109.9666 109.7171 106.4062 112.1738 111.7762 107.2751 109.5268 107.3953 108.5086 112.4001 111.0363 108.9886 108.9742 107.6197 107.6533 111.1072 110.351 111.8272 107.5288 108.4787 107.3752 110.8418 110.3641 112.6086 107.5928 107.9468 107.2845 110.8533 110.3159 112.6362 107.6581 107.8965 107.2804 110.5364 110.5264 112.6158 107.6986 107.862 107.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 37 37 37 5 5 5 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 5 5 5 14 14 14 6 6 6 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 6 6 6 15 15 15 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 2 3 16 1 3 16 1 3 16 1 3 16 7 17 18 7 17 18 7 17 18 10 11 23 10 11 23 10 11 23 1 2 16 1 2 16 1 2 16 7 19 20 7 19 20 7 19 20 12 13 24 12 13 24 12 13 24 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 63.3284 -63.1837 -179.2832 -69.6997 55.2911 177.9924 56.5309 -178.4784 -55.7771 173.86 -61.1493 61.552 -53.0288 -175.1569 68.9902 -179.2532 58.6187 -57.2341 62.7433 -59.3848 -175.2377 53.0062 176.4756 -64.6935 177.7972 -58.7334 60.0975 -63.9471 59.5223 178.3532 69.0049 -56.4765 -179.6096 -163.848 70.6706 -52.4626 -47.3226 -172.804 64.0628 55.6277 -65.2354 179.4495 -71.8056 167.3312 52.0161 170.3332 49.4701 -65.8451 48.7072 171.072 -70.5068 173.7279 -63.9073 54.5139 -67.3792 54.9856 173.4068 53.714 175.9881 -67.7183 176.2666 -61.4593 54.8343 -68.1827 54.0914 170.385 -55.1349 -177.3527 65.9402 65.9216 -56.2962 -173.0033 -179.0351 58.7471 -57.96 54.9418 174.1196 -66.43 -69.7801 49.3977 168.848 172.5699 -68.2523 51.1981 -58.6009 -177.6974 62.4427 66.3516 -52.7449 -172.6048 -176.6973 64.2063 -55.6536 52.9771 172.1312 -68.0292 -70.5464 48.6077 168.4473 172.9879 -67.858 51.9816 -59.635 -178.7725 61.0875 64.696 -54.4415 -174.5815 -178.8597 62.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465039 0.000000 2.429081 2.587012 0.000000 1.438592 1.548018 1.548794 0.000000 3.018537 1.539932 2.998946 2.527241 0.000000 3.011991 2.981115 1.541411 2.529356 2.538723 0.000000 3.594969 2.536939 2.559197 2.948195 1.533768 1.532754 0.000000 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-241.0970 3.5717 -9.0320 11.5801 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.512136 0.000000 2.499497 2.600173 0.000000 1.485088 1.557188 1.558466 0.000000 3.089103 1.554944 3.014468 2.547486 0.000000 3.051641 3.010451 1.555902 2.536600 2.559935 0.000000 3.659975 2.581822 2.574177 2.975142 1.547993 1.546443 0.000000 3.010025 1.562847 3.992126 2.594506 2.592807 4.466392 3.976028 0.000000 3.892141 3.252497 1.567202 2.615398 3.832704 2.605690 3.228358 4.650487 0.000000 3.492621 2.582510 4.481409 3.028601 3.970351 5.376626 5.163801 1.549029 4.909939 0.000000 4.469823 2.576980 5.175596 3.968342 3.075796 5.411825 4.513144 1.549646 5.622810 2.530924 0.000000 4.291201 3.760001 2.590926 3.021924 4.801544 3.980813 4.567893 4.806075 1.550676 4.561366 5.845302 0.000000 5.031755 4.695077 2.569653 3.970397 4.986040 3.129563 3.981696 6.153987 1.550129 6.449306 7.094084 2.524008 0.000000 3.438670 1.113817 2.812233 2.158281 2.170488 3.368008 2.823682 2.171680 2.878338 2.826533 2.782418 3.270828 4.345518 0.000000 2.592489 3.514032 1.111450 2.146474 3.967509 2.177932 3.512259 4.737613 2.164171 5.041397 6.058951 2.852982 2.722861 3.819331 0.000000 2.022822 2.193953 2.185059 1.099963 3.506730 3.493246 3.984611 2.809974 2.797651 2.633362 4.237243 2.592748 4.192440 2.497584 2.490502 0.000000 4.096460 2.194040 4.006170 3.509354 1.104805 3.508461 2.178213 2.830281 4.581672 4.281282 2.707297 5.501408 5.723916 2.498153 5.014742 4.354049 0.000000 2.822643 2.191196 3.466011 2.856694 1.112736 2.871938 2.187903 2.811852 4.592490 4.242744 3.397329 5.538216 5.685961 3.092664 4.214727 3.852945 1.769487 0.000000 2.737797 3.414133 2.190398 2.808841 2.842719 1.111795 2.177740 4.655355 3.545414 5.620945 5.685699 4.774844 4.033182 4.050936 2.436652 3.804398 3.847168 2.706244 0.000000 4.040656 4.027242 2.202890 3.508448 3.519949 1.105050 2.192755 5.527951 2.804369 6.388563 6.413234 4.289184 2.737788 4.212071 2.560088 4.352504 4.347631 3.867637 1.760767 0.000000 4.411520 3.534211 3.530340 3.970765 2.188194 2.188091 1.107510 4.775171 4.217541 6.088429 5.139634 5.625683 4.736332 3.838422 4.340704 5.022516 2.524401 2.485533 2.489273 2.525595 0.000000 4.415969 2.882979 2.867829 3.415525 2.179046 2.185645 1.108532 4.315876 2.939890 5.373706 4.674248 4.275571 3.621990 2.676301 3.892177 4.257520 2.470291 3.094342 3.094583 2.517266 1.774526 0.000000 2.674994 2.169059 4.286449 2.843152 2.803558 4.602117 4.234339 1.109973 5.244567 2.158609 2.173822 5.494479 6.680499 3.074118 4.883532 3.179309 3.155138 2.564891 4.521188 5.704759 4.892634 4.815431 0.000000 4.336674 3.009441 2.195506 2.941879 3.445754 2.801862 2.856220 4.425075 1.109988 4.843912 5.120914 2.163029 2.162997 2.363682 3.081902 3.247355 3.970552 4.389957 3.858364 3.043946 3.834878 2.249753 5.155100 0.000000 4.126590 2.808266 4.520193 3.290905 4.278177 5.537868 5.291621 2.205663 4.580738 1.108494 2.870632 4.038381 6.107956 2.601852 5.145667 2.754943 4.515431 4.795672 5.980535 6.455013 6.287090 5.275042 3.092295 4.419699 0.000000 4.338410 3.538794 5.565930 4.079210 4.779663 6.397419 6.095607 2.194088 6.010305 1.105902 2.692101 5.604721 7.551369 3.794504 6.098627 3.687303 4.940447 4.939141 6.571119 7.433764 6.952586 6.325346 2.552552 5.905358 1.786118 0.000000 2.974205 2.907906 4.218343 2.758458 4.325878 5.272214 5.374605 2.210782 4.785794 1.103277 3.500539 4.323973 6.259646 3.304878 4.547473 2.134709 4.867358 4.470519 5.408476 6.263834 6.326139 5.689997 2.461776 4.970444 1.794778 1.780158 0.000000 5.064132 2.825214 5.293063 4.258562 3.421247 5.612678 4.642406 2.202592 5.425307 2.837405 1.108169 5.566714 6.871748 2.572277 6.250607 4.431461 2.944101 4.029737 6.082667 6.521669 5.332018 4.536476 3.103212 4.776919 2.733561 3.081830 3.884284 0.000000 5.101544 3.536869 6.109542 4.780098 4.097315 6.417202 5.578183 2.194758 6.587568 2.717922 1.105847 6.658363 8.091098 3.780668 6.917339 4.908021 3.732465 4.251373 6.606852 7.447394 6.171912 5.778215 2.542163 6.139048 3.169353 2.408538 3.698525 1.786541 0.000000 4.728838 2.880874 5.396154 4.343514 2.777967 5.310571 4.213315 2.221875 5.952232 3.511762 1.104330 6.429154 7.326671 3.202792 6.321754 4.846327 2.136794 2.975375 5.512904 6.278672 4.622858 4.454837 2.519760 5.383880 3.905334 3.704837 4.376281 1.789348 1.779925 0.000000 4.197119 4.307145 2.797672 3.217658 5.378240 4.290953 5.159750 5.252849 2.203089 4.872151 6.470859 1.107428 2.864702 4.050620 2.620201 2.633181 6.202012 5.950781 4.899305 4.575606 6.190491 5.048508 5.783526 3.092874 4.492493 5.885696 4.384658 6.327864 7.213933 7.082668 0.000000 5.392484 4.657149 3.544421 4.089413 5.637808 4.793256 5.287605 5.686226 2.195143 5.379056 6.570745 1.105972 2.676031 3.986152 3.799232 3.661612 6.228168 6.466054 5.678375 4.930970 6.305720 4.801768 6.464408 2.554149 4.691804 6.372312 5.229702 6.136228 7.380384 7.167090 1.786788 0.000000 4.102105 3.267496 2.941819 2.791293 4.548945 4.334975 4.666609 4.042790 2.223425 3.607227 5.031339 1.104713 3.502425 2.715567 3.373237 2.157965 5.149274 5.293326 5.072912 4.864210 5.769043 4.403957 4.825491 2.484894 2.980729 4.607265 3.472499 4.723863 5.758395 5.739705 1.788485 1.780286 0.000000 5.056825 5.240225 2.817362 4.221316 5.607428 3.508355 4.659675 6.632121 2.198622 6.814118 7.733753 2.809509 1.107497 5.045336 2.508343 4.337684 6.462698 6.159471 4.188076 3.089783 5.387273 4.501679 7.046001 3.092680 6.552043 7.911299 6.448107 7.609462 8.682828 8.008652 2.704787 3.035854 3.865950 0.000000 5.975377 5.375277 3.534703 4.795543 5.748011 4.135687 4.774583 6.782572 2.197331 6.962741 7.608183 2.724065 1.105946 4.827950 3.738743 4.878720 6.364203 6.554289 5.096452 3.725001 5.522864 4.205718 7.428761 2.517233 6.460791 8.042063 6.841490 7.237298 8.594762 7.895059 3.188007 2.405754 3.703997 1.787285 0.000000 5.307233 4.927238 2.859211 4.354930 4.867052 2.824025 3.602891 6.466724 2.222361 6.995094 7.309008 3.508719 1.104287 4.656454 3.106056 4.814208 5.556733 5.526719 3.722751 2.112601 4.142373 3.250422 6.925429 2.522318 6.736005 8.093642 6.875193 7.125623 8.358675 7.377010 3.892430 3.700899 4.386882 1.787805 1.781425 0.000000 0.990712 2.712831 2.695779 2.030167 2.746121 2.696561 3.227455 3.329653 4.206991 4.153180 4.612413 4.899833 5.216469 3.719466 2.871114 2.858833 3.765852 2.224805 2.118158 3.687371 3.780527 4.155879 2.859741 4.552880 4.816409 4.953067 3.801237 5.273524 5.301319 4.636269 4.890720 5.974595 4.801999 5.293235 6.222489 5.285372 0.000000 1.0741454 0.5313233 0.4625345 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= 177 177 177 177 177 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 7667 LenP2D= 25826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.54D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.741929029142 -545.855906329551 -0.113977300409 -546.133342161787 -0.277435832236 -546.134890859299 -0.001548697512 -546.137869215803 -0.002978356504 -546.137965532195 -0.000096316392 -546.137974939236 -0.000009407041 -546.138215455457 -0.000240516221 -546.138215951800 -0.000000496343 -546.138215956885 -0.000000005085 -546.138216026434 -0.000000069549 -546.138216027171 -0.000000000737 -546.138216027279 -0.000000000108 -546.138216027294 -0.000000000015 -546.138216027 14 5.435941042589e+02 -3.106540421067e+03 1.098056893488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89038891e-01 -5.01231841e-01 -5.56653957e-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 35 36 37 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 1 1 1 1 -0.011461857 0.004225438 0.025159946 -0.003235105 0.003924945 -0.001002136 0.003555383 0.006063906 -0.000785970 0.008083399 0.011217601 -0.005164194 -0.000684823 -0.001686307 -0.007481432 0.005601984 -0.003895957 0.003612595 0.001549792 -0.008002439 -0.002702414 -0.001342241 0.000960564 0.001462102 0.000312962 -0.001377203 -0.002738231 -0.000891406 0.001853713 0.007119113 -0.002598395 -0.002741130 0.002484869 -0.002676984 0.001769723 -0.003860704 0.000295168 -0.003422303 -0.003970982 -0.002176430 -0.001142501 0.002188533 -0.002552247 0.000562957 -0.005063161 0.003865327 -0.010315717 -0.004353493 0.000947641 0.000441489 0.001123573 -0.001291765 -0.001833867 0.003023308 -0.001189668 -0.002343007 0.001479666 -0.002503981 -0.000669692 0.002746891 0.000508731 -0.001237129 0.000100008 -0.000841128 0.000834498 -0.000710730 0.002285593 0.001848280 -0.005649327 0.003451681 0.002420705 0.003337705 0.002838806 0.001246931 -0.008385671 -0.006566017 0.001726594 0.000892783 0.001173466 0.003208124 0.002746764 0.003221459 0.001854133 -0.007593544 -0.005854127 0.002983090 0.001373605 -0.001458647 -0.006230851 0.000318216 0.002701625 0.001134256 0.006989988 0.003709610 0.002223972 -0.005585171 -0.004794761 0.003012968 -0.001270506 0.002191084 0.003116599 0.006917549 0.002836176 0.003000038 -0.005976069 0.002716615 -0.004025800 -0.001671419 0.000273079 -0.010706619 0.000887941 0.025159946 0.004660009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.144437016199 -546.144457980995 -0.000020964796 -546.144457463162 0.000000517833 -546.144458162182 -0.000000699020 -546.144458164947 -0.000000002765 -546.144458165517 -0.000000000570 -546.144458165534 -0.000000000018 -546.144458165536 -0.000000000002 -546.144458166 8 5.431006047559e+02 -3.086793114201e+03 1.088506780184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85942 0.94505 0.92183 1.31881 1.04927 1.06366 0.52791 0.25785 0.36525 1.17435 0.81405 0.72148 0.58242 0.86657 0.85664 0.88635 0.01879 0.01282 0.10657 1.17435 0.81401 0.71823 0.62838 0.86532 0.85721 0.88602 0.01087 -0.00688 0.08476 1.17446 0.81390 0.73179 0.65753 0.87534 0.94223 0.71505 0.03326 0.25579 0.04018 1.17429 0.81418 0.72027 0.63844 0.87675 0.86911 0.91098 0.11821 0.11307 0.24806 1.17429 0.81417 0.71938 0.66044 0.90642 0.86700 0.88318 0.20034 0.09430 0.16985 1.17429 0.81423 0.72052 0.63073 0.85701 0.90596 0.89265 0.07833 0.19152 0.16409 1.17435 0.81411 0.72247 0.56248 0.85152 0.85747 0.89402 0.06168 0.01031 0.06756 1.17435 0.81415 0.72352 0.55583 0.85850 0.85847 0.88395 0.04780 0.02301 0.12703 1.17426 0.81429 0.72375 0.70889 0.91692 0.86715 0.91904 0.23675 0.14554 0.25094 1.17426 0.81429 0.72382 0.70438 0.89852 0.91469 0.88716 0.20743 0.23524 0.18310 1.17426 0.81428 0.72334 0.70887 0.91800 0.86661 0.91680 0.23753 0.14056 0.23855 1.17427 0.81428 0.72439 0.70208 0.86577 0.91797 0.91607 0.14256 0.23945 0.23499 0.51474 0.28713 0.51378 0.27736 0.52494 0.21535 0.51690 0.26015 0.51389 0.29980 0.51499 0.29595 0.51626 0.26817 0.51483 0.28360 0.51478 0.28204 0.51468 0.26910 0.51883 0.27223 0.51044 0.29086 0.51124 0.27967 0.51327 0.23867 0.51030 0.28614 0.51126 0.27625 0.51416 0.26488 0.50964 0.27527 0.51107 0.27723 0.51347 0.26746 0.50990 0.27942 0.51113 0.27674 0.51375 0.26804 0.49158 0.18965 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 37 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 H H H H -0.441420 -0.040041 -0.032271 -0.239554 -0.483368 -0.489363 -0.429326 -0.015981 -0.066619 -0.757534 -0.742887 -0.738815 -0.731827 0.198127 0.208860 0.259709 0.222953 0.186308 0.189064 0.215577 0.201570 0.203181 0.216226 0.208933 0.198699 0.209086 0.248061 0.203559 0.212488 0.220956 0.215083 0.211697 0.219072 0.210680 0.212134 0.218209 0.318775 0.00000 2.60471185e-01 -5.00277322e-01 -5.85462980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6621 -1.2716 -1.4881 2.0663 -83.9120 -82.5391 -88.2959 1.0933 0.6785 -3.8036 1.0037 2.3766 -3.3802 1.0933 0.6785 -3.8036 -6.3070 -18.3182 -6.5615 -0.7985 -2.7374 3.6192 4.3328 -13.7622 6.0315 2.3100 -2395.6038 -1018.3540 -564.2603 0.9649 -17.5269 13.1728 24.9227 -7.9751 -8.9130 -563.2016 -491.6264 -247.6195 5.5996 -5.1042 15.7432 0 -546.1444582 3.395E-9 8.112E-6 0.7462126,1.7669138,-2.5131265,0.8128427,0.5044413,-2.8278601 C01 [X(C12H24O1)] 0.2604712 -0.5002773 -0.585463 @ 0.000000015 -0.000000867 0.000016124 0.000008276 0.000004779 0.000009814 -0.000005859 -0.000006656 0.000005099 0.000008175 -0.000007235 -0.000023487 -0.000006131 0.000000354 -0.000000734 -0.000004795 -0.000008115 -0.000005003 -0.000011018 0.000002720 -0.000000638 -0.000009135 0.000016697 0.000004679 0.000011823 -0.000004359 -0.000009840 0.000009782 0.000006863 0.000005956 0.000004441 0.000011707 0.000010267 0.000006681 -0.000014326 -0.000002184 -0.000007819 -0.000010601 -0.000007871 -0.000006032 0.000005145 0.000002942 0.000005426 -0.000008827 -0.000004909 0.000005339 0.000000704 0.000009862 -0.000012026 0.000006047 0.000002745 -0.000006935 0.000005793 0.000001379 -0.000001407 -0.000004460 -0.000004423 -0.000005908 -0.000008490 -0.000007627 -0.000012689 -0.000001996 -0.000004399 -0.000009072 -0.000003163 -0.000004727 0.000005001 0.000008325 0.000007682 -0.000003945 -0.000006057 -0.000003409 0.000003252 0.000008561 0.000006435 0.000008158 0.000012417 0.000009825 0.000015407 0.000007835 0.000006218 -0.000005375 0.000011651 0.000007555 -0.000003102 0.000016008 0.000010112 -0.000007397 0.000011835 0.000006702 0.000010016 -0.000007899 -0.000003598 0.000004938 -0.000006592 -0.000005364 0.000008191 0.000000122 -0.000001408 0.000003690 -0.000015485 -0.000010767 -0.000000134 -0.000013797 -0.000010224 -0.000002919 -0.000012259 -0.000010012 0.000003089 0.000003622 -0.000002771 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000228312 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27647.inp" -scrdir="/scratch/" chk=000228312-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 000228312 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000291 0.000084 0.086156 0.019125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.376035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.0412865423 178 408 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.512136 0.000000 2.499498 2.600172 0.000000 1.485089 1.557188 1.558466 0.000000 3.089104 1.554944 3.014468 2.547486 0.000000 3.051641 3.010450 1.555902 2.536599 2.559934 0.000000 3.659975 2.581821 2.574177 2.975141 1.547993 1.546443 0.000000 3.010026 1.562848 3.992125 2.594506 2.592808 4.466392 3.976028 0.000000 3.892142 3.252497 1.567202 2.615398 3.832705 2.605690 3.228358 4.650487 0.000000 3.492621 2.582511 4.481409 3.028602 3.970351 5.376626 5.163801 1.549029 4.909940 0.000000 4.469823 2.576980 5.175596 3.968342 3.075796 5.411825 4.513144 1.549646 5.622810 2.530924 0.000000 4.291201 3.760001 2.590926 3.021924 4.801544 3.980813 4.567893 4.806074 1.550675 4.561366 5.845302 0.000000 5.031755 4.695076 2.569653 3.970397 4.986040 3.129563 3.981696 6.153987 1.550129 6.449306 7.094084 2.524008 0.000000 3.438670 1.113817 2.812233 2.158281 2.170488 3.368008 2.823681 2.171679 2.878339 2.826534 2.782418 3.270828 4.345519 0.000000 2.592489 3.514032 1.111450 2.146474 3.967508 2.177931 3.512258 4.737613 2.164171 5.041398 6.058951 2.852982 2.722861 3.819331 0.000000 2.022822 2.193953 2.185059 1.099963 3.506730 3.493245 3.984610 2.809974 2.797651 2.633363 4.237244 2.592748 4.192440 2.497584 2.490501 0.000000 4.096460 2.194040 4.006170 3.509353 1.104805 3.508461 2.178212 2.830281 4.581672 4.281282 2.707297 5.501407 5.723916 2.498153 5.014741 4.354049 0.000000 2.822643 2.191197 3.466011 2.856694 1.112737 2.871938 2.187903 2.811852 4.592491 4.242744 3.397329 5.538216 5.685961 3.092665 4.214727 3.852945 1.769487 0.000000 2.737797 3.414133 2.190398 2.808841 2.842719 1.111796 2.177740 4.655355 3.545415 5.620946 5.685700 4.774844 4.033182 4.050936 2.436652 3.804398 3.847168 2.706245 0.000000 4.040655 4.027241 2.202890 3.508447 3.519949 1.105049 2.192755 5.527951 2.804369 6.388563 6.413234 4.289184 2.737788 4.212071 2.560087 4.352503 4.347630 3.867637 1.760766 0.000000 4.411520 3.534210 3.530340 3.970765 2.188194 2.188091 1.107510 4.775171 4.217542 6.088430 5.139635 5.625683 4.736332 3.838422 4.340704 5.022516 2.524401 2.485533 2.489274 2.525594 0.000000 4.415969 2.882978 2.867828 3.415524 2.179046 2.185645 1.108533 4.315876 2.939890 5.373706 4.674248 4.275571 3.621990 2.676301 3.892177 4.257520 2.470290 3.094343 3.094583 2.517266 1.774527 0.000000 2.674994 2.169059 4.286449 2.843152 2.803558 4.602117 4.234339 1.109973 5.244567 2.158609 2.173821 5.494479 6.680499 3.074118 4.883532 3.179309 3.155138 2.564891 4.521188 5.704759 4.892634 4.815430 0.000000 4.336675 3.009441 2.195505 2.941878 3.445753 2.801862 2.856220 4.425075 1.109989 4.843913 5.120915 2.163029 2.162997 2.363683 3.081902 3.247355 3.970552 4.389958 3.858364 3.043946 3.834878 2.249752 5.155100 0.000000 4.126590 2.808266 4.520193 3.290906 4.278177 5.537868 5.291620 2.205662 4.580739 1.108494 2.870632 4.038381 6.107957 2.601853 5.145667 2.754943 4.515431 4.795672 5.980535 6.455013 6.287090 5.275042 3.092295 4.419700 0.000000 4.338410 3.538794 5.565930 4.079210 4.779663 6.397419 6.095606 2.194088 6.010305 1.105902 2.692100 5.604720 7.551369 3.794504 6.098627 3.687303 4.940447 4.939141 6.571119 7.433763 6.952586 6.325345 2.552552 5.905359 1.786118 0.000000 2.974205 2.907907 4.218342 2.758458 4.325878 5.272213 5.374604 2.210782 4.785794 1.103277 3.500539 4.323973 6.259646 3.304878 4.547472 2.134709 4.867357 4.470519 5.408475 6.263833 6.326139 5.689997 2.461776 4.970444 1.794779 1.780158 0.000000 5.064131 2.825213 5.293062 4.258561 3.421247 5.612677 4.642405 2.202591 5.425308 2.837405 1.108169 5.566713 6.871748 2.572276 6.250606 4.431461 2.944100 4.029737 6.082667 6.521669 5.332018 4.536476 3.103211 4.776919 2.733560 3.081830 3.884284 0.000000 5.101544 3.536870 6.109542 4.780098 4.097316 6.417202 5.578183 2.194758 6.587569 2.717923 1.105847 6.658363 8.091099 3.780669 6.917339 4.908022 3.732465 4.251374 6.606853 7.447394 6.171913 5.778215 2.542163 6.139049 3.169353 2.408538 3.698526 1.786541 0.000000 4.728837 2.880873 5.396153 4.343513 2.777967 5.310570 4.213315 2.221874 5.952232 3.511762 1.104330 6.429154 7.326671 3.202792 6.321753 4.846327 2.136793 2.975374 5.512904 6.278671 4.622858 4.454837 2.519759 5.383879 3.905334 3.704837 4.376281 1.789347 1.779926 0.000000 4.197120 4.307146 2.797672 3.217659 5.378241 4.290953 5.159751 5.252849 2.203089 4.872151 6.470860 1.107428 2.864702 4.050621 2.620201 2.633182 6.202013 5.950782 4.899306 4.575606 6.190491 5.048508 5.783527 3.092875 4.492494 5.885697 4.384658 6.327864 7.213934 7.082668 0.000000 5.392485 4.657149 3.544421 4.089414 5.637808 4.793255 5.287605 5.686226 2.195142 5.379056 6.570745 1.105972 2.676031 3.986153 3.799232 3.661612 6.228168 6.466055 5.678375 4.930969 6.305719 4.801768 6.464409 2.554149 4.691805 6.372312 5.229702 6.136228 7.380385 7.167089 1.786788 0.000000 4.102105 3.267496 2.941819 2.791293 4.548945 4.334974 4.666609 4.042790 2.223424 3.607227 5.031339 1.104713 3.502425 2.715567 3.373237 2.157965 5.149273 5.293326 5.072912 4.864209 5.769043 4.403957 4.825491 2.484894 2.980730 4.607264 3.472498 4.723862 5.758395 5.739704 1.788486 1.780286 0.000000 5.056826 5.240225 2.817362 4.221316 5.607428 3.508355 4.659675 6.632122 2.198622 6.814119 7.733754 2.809509 1.107497 5.045336 2.508343 4.337684 6.462698 6.159472 4.188076 3.089783 5.387273 4.501678 7.046001 3.092680 6.552044 7.911300 6.448107 7.609462 8.682828 8.008651 2.704787 3.035855 3.865950 0.000000 5.975377 5.375276 3.534703 4.795543 5.748010 4.135687 4.774583 6.782571 2.197330 6.962741 7.608183 2.724065 1.105946 4.827950 3.738743 4.878720 6.364202 6.554289 5.096451 3.725001 5.522863 4.205717 7.428761 2.517232 6.460791 8.042062 6.841489 7.237297 8.594762 7.895058 3.188006 2.405754 3.703996 1.787285 0.000000 5.307233 4.927238 2.859210 4.354929 4.867052 2.824024 3.602891 6.466723 2.222360 6.995094 7.309008 3.508719 1.104287 4.656453 3.106056 4.814208 5.556732 5.526718 3.722751 2.112601 4.142372 3.250421 6.925429 2.522317 6.736005 8.093641 6.875193 7.125622 8.358675 7.377009 3.892430 3.700899 4.386882 1.787805 1.781425 0.000000 0.990712 2.712832 2.695779 2.030166 2.746122 2.696561 3.227455 3.329653 4.206991 4.153181 4.612413 4.899832 5.216469 3.719467 2.871113 2.858832 3.765852 2.224806 2.118158 3.687370 3.780527 4.155879 2.859742 4.552880 4.816409 4.953067 3.801237 5.273524 5.301320 4.636269 4.890720 5.974595 4.801999 5.293235 6.222489 5.285371 0.000000 C12H24O 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,7,5,6,8,9,2,3,4,1/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5s6;s2;s3;s8;s8;s9;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0741455 0.5313233 0.4625345 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= 8001 NPrTT= 39126 LenC2= 7667 LenP2D= 25826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.54D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.768271827391 -545.875798667649 -0.107526840258 -546.138841076186 -0.263042408537 -546.140396242707 -0.001555166520 -546.144319517184 -0.003923274478 -546.144427687607 -0.000108170423 -546.144437131126 -0.000009443518 -546.144463608828 -0.000026477702 -546.144464146618 -0.000000537790 -546.144464146686 -0.000000000068 -546.144464202458 -0.000000055772 -546.144464203292 -0.000000000834 -546.144464203352 -0.000000000060 -546.144464203366 -0.000000000014 -546.144464203 14 5.431005922708e+02 -3.086793150977e+03 1.088506807960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 402653184 MDV= 275630723 LenX= 275630723 LenY= 275598598 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= 15931 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784547. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 1.09D+02 1.81D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 8.04D+00 3.67D-01. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.30D-02 8.53D-03. 111 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 1.63D-06 8.93D-05. 43 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 8.42D-11 1.26D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 6.01D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 490 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.268 -1.014 129.941 0.280 0.192 113.326 202.190 0.518 204.110 4.067 3.149 203.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2120.400S Sat Jan 6 21:30:07 2018 -18.74583 -9.93281 -9.90101 -9.89399 -9.89384 -9.89241 -9.89115 -9.89070 -9.89021 -9.87973 -9.87967 -9.87520 -9.87171 -0.91261 -0.75475 -0.72333 -0.69939 -0.65006 -0.64864 -0.60920 -0.60464 -0.55451 -0.55061 -0.51992 -0.49471 -0.47143 -0.44333 -0.41662 -0.40601 -0.40366 -0.38213 -0.37883 -0.36595 -0.36154 -0.35570 -0.33965 -0.33742 -0.33355 -0.32909 -0.32440 -0.31454 -0.30346 -0.29457 -0.29190 -0.29057 -0.28023 -0.27263 -0.26698 -0.26200 -0.25484 -0.24029 -0.20463 0.03911 0.07259 0.08375 0.09004 0.09774 0.10351 0.10769 0.11306 0.12687 0.12943 0.13184 0.13623 0.14515 0.14673 0.15075 0.15708 0.16042 0.16707 0.17005 0.17348 0.17601 0.18147 0.18501 0.19060 0.19390 0.20220 0.21288 0.22046 0.22806 0.22930 0.23354 0.23985 0.24322 0.25246 0.26179 0.27153 0.28498 0.28942 0.29633 0.29708 0.31195 0.31882 0.32276 0.33721 0.33953 0.35224 0.36345 0.36545 0.37128 0.38026 0.38993 0.40156 0.40817 0.41379 0.43850 0.44326 0.45187 0.47993 0.48143 0.48699 0.49710 0.50776 0.51688 0.53266 0.54270 0.55242 0.59107 0.61998 0.63838 0.64671 0.71520 0.72543 0.76293 0.78686 0.80613 0.85475 0.87028 0.89450 0.92066 0.94528 0.95165 0.97263 0.98353 0.99703 1.02501 1.05087 1.05443 1.06395 1.07177 1.07972 1.08787 1.09740 1.11645 1.13196 1.13896 1.15134 1.15543 1.16296 1.16858 1.18743 1.20343 1.20787 1.23161 1.24927 1.28842 1.31652 1.33045 1.36796 1.38120 1.44053 1.51224 1.53742 1.78149 22.44875 22.53696 22.58593 22.63039 22.63756 22.65079 22.66275 22.68492 22.68544 22.69785 22.70815 22.72289 41.55834 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 37 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 H H H H -0.441466 -0.040144 -0.032605 -0.239217 -0.483378 -0.489367 -0.429205 -0.015743 -0.066699 -0.757501 -0.743110 -0.738838 -0.731803 0.198125 0.208912 0.259690 0.222975 0.186322 0.189034 0.215613 0.201544 0.203162 0.216144 0.208960 0.198678 0.209067 0.248055 0.203598 0.212507 0.220987 0.215096 0.211717 0.219086 0.210692 0.212139 0.218219 0.318756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.122710 0.157980 0.176307 0.020473 -0.074082 -0.084720 -0.024499 0.200401 0.142260 -0.101701 -0.106018 -0.092939 -0.090752 0.00000 -2.65035898e-01 4.33628642e-01 -6.34414612e-01 1.44267555e+02 -1.01430848e+00 1.29941085e+02 2.79592829e-01 1.92257140e-01 1.13325520e+02 -15.6306 -8.0368 0.0006 0.0007 0.0007 14.4870 29.5491 45.8296 68.1006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9865 45.3378 68.0617 113.8727 158.9459 174.0301 193.8766 205.7015 215.5536 218.0735 234.8352 251.3322 269.9959 301.2067 333.1366 346.8237 373.3359 402.5344 408.2248 423.5783 457.0228 475.5229 495.4285 600.3820 654.5077 745.0467 804.7771 828.3849 860.0918 870.0581 880.6873 909.5839 916.9832 921.1898 948.0808 952.5013 959.8564 963.3943 967.8179 1036.3552 1058.4936 1064.9777 1072.9184 1099.0256 1128.9353 1137.1339 1144.4608 1166.4032 1171.7268 1175.8532 1198.3302 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