Gaussian 09 GINC-KIMIK2022 CBGUSER 000286976 EM64L-G09RevD.01 15-Apr-2018 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 191.59209999999996 0 1 AuxInfo=1/0/N:12,13,14,6,7,8,9,10,11,3,4,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6s7;s8s10;s9s11;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10879.inp" -scrdir="/scratch/" chk=000286976.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286976 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 35 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 34.9688527 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 3 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 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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 5 3 4 5 15 6 8 16 7 9 17 10 11 12 18 19 12 20 21 13 22 23 14 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.8373 1.5474 1.5474 1.5397 1.1202 1.5412 1.5413 1.1178 1.5412 1.5413 1.1178 1.5337 1.5337 1.5341 1.1061 1.1056 1.5341 1.1056 1.1061 1.5333 1.106 1.106 1.5333 1.106 1.106 1.5341 1.108 1.108 1.5341 1.108 1.108 1.1075 1.1059 1.1062 1.1095 1.1095 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 3 3 3 4 4 5 2 2 2 6 6 8 2 2 2 7 7 9 1 1 1 2 2 10 3 3 3 12 12 18 4 4 4 12 12 20 3 3 3 13 13 22 4 4 4 14 14 24 5 5 5 13 13 26 5 5 5 14 14 28 6 6 6 7 7 30 8 8 8 10 10 32 9 9 9 11 11 34 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 14 14 14 14 14 14 4 5 15 5 15 15 6 8 16 8 16 16 7 9 17 9 17 17 2 10 11 10 11 11 12 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 111.1293 111.413 107.975 111.4135 107.9748 106.7117 110.1812 110.0039 108.9428 110.476 108.3979 108.7937 110.1812 110.0038 108.9433 110.476 108.3974 108.7938 108.7172 106.0041 106.0063 111.8872 111.888 111.9359 111.0134 110.2425 109.8059 109.7952 109.8696 105.9917 111.0133 109.8059 110.2427 109.8696 109.7954 105.9918 111.1085 109.7893 110.2231 109.6824 109.9848 105.9211 111.1083 109.7892 110.2232 109.6824 109.985 105.9211 111.92 110.2339 109.2558 109.5542 109.7487 105.9517 111.9212 110.2342 109.2553 109.5544 109.7478 105.9512 111.2664 109.8122 109.9051 109.8121 109.905 106.0045 111.7702 109.9648 109.745 109.6187 109.7334 105.8358 111.7704 109.745 109.9647 109.7341 109.6185 105.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 8 8 8 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 8 16 6 8 16 6 8 16 7 9 17 7 9 17 7 9 17 1 10 11 1 10 11 1 10 11 12 18 19 12 18 19 12 18 19 13 22 23 13 22 23 13 22 23 12 20 21 12 20 21 12 20 21 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 -56.7548 -178.7896 62.0391 178.3565 56.3218 -62.8495 61.4873 -60.5474 -179.7187 56.7551 178.7898 -62.0387 -178.3566 -56.3219 62.8497 -61.4871 60.5476 179.7191 62.3617 -54.3711 179.0975 -62.3678 -179.1006 54.3681 179.9968 63.2641 -63.2673 56.3658 -65.5266 178.0561 178.1208 56.2284 -60.1889 -62.7609 175.3467 58.9294 -57.1486 -178.6549 65.0348 -179.0082 59.4856 -56.8247 62.1138 -59.3925 -175.7028 -56.366 -178.0561 65.5265 -178.121 60.189 -56.2284 62.761 -58.9291 -175.3465 57.1504 178.6565 -65.0333 179.0099 -59.484 56.8262 -62.1126 59.3935 175.7037 -65.7294 56.4678 172.5093 52.6298 174.827 -69.1315 179.1351 -58.6677 57.3738 65.7354 -56.4631 -172.5039 -52.6255 -174.824 69.1352 -179.1304 58.6711 -57.3697 -56.6679 65.1218 -178.6384 65.485 -172.7253 -56.4855 -178.321 -56.5313 59.7085 56.6681 -65.1217 178.6386 178.3209 56.5311 -59.7086 -65.4851 172.7252 56.4855 56.1222 178.1103 -65.8585 177.691 -60.3209 55.7102 -66.1994 55.7886 171.8198 -56.1225 65.8592 -178.1104 -177.6911 -55.7093 60.3211 66.1993 -171.8189 -55.7885 -53.5519 -175.7387 68.4355 -176.1369 61.6764 -54.1494 67.9258 -54.2609 -170.0867 53.5493 -68.4387 175.7358 176.1356 54.1475 -61.6779 -67.9281 170.0839 54.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 8192 LenP2D= 27572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00475 0.00479 0.00538 0.00543 0.00563 0.01329 0.01449 0.01466 0.02243 0.02265 0.02576 0.02884 0.03497 0.03553 0.03570 0.03905 0.03976 0.04095 0.04121 0.04665 0.04721 0.04754 0.04788 0.04811 0.04831 0.04874 0.04957 0.05058 0.05342 0.05402 0.05625 0.05630 0.05693 0.06833 0.06993 0.07162 0.07796 0.08006 0.08007 0.08075 0.08076 0.08197 0.08198 0.08235 0.08266 0.08375 0.08401 0.08868 0.08893 0.10907 0.11746 0.11908 0.11952 0.12240 0.13028 0.14468 0.14673 0.17078 0.17135 0.18944 0.19114 0.19612 0.22314 0.23029 0.23362 0.26636 0.26980 0.27170 0.28374 0.28426 0.28441 0.28472 0.28674 0.28694 0.28817 0.29191 0.29974 0.31644 0.31793 0.32191 0.32654 0.32659 0.32800 0.32810 0.32811 0.32824 0.32880 0.33002 0.33012 0.33013 0.33022 0.33027 0.33027 0.33030 0.33058 0.33066 0.33283 0.33496 RFO step: Lambda=-1.22745897D-06. 1 2 0.00073177 0.00000066 0.00000691 0.00000688 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 A74 A75 A76 A77 A78 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.72426 2.93533 2.93534 2.92787 2.11498 2.92535 2.92618 2.09906 2.92535 2.92618 2.09906 2.91080 2.91080 2.92023 2.10029 2.09441 2.92023 2.09441 2.10029 2.92086 2.09384 2.10089 2.92086 2.09384 2.10089 2.91803 2.08907 2.10189 2.91803 2.08907 2.10189 2.09644 2.09276 2.09211 2.09039 2.09039 2.09211 1.97200 1.96848 1.86449 1.96849 1.86450 1.81195 1.92882 1.93224 1.87284 1.94444 1.89063 1.89258 1.92882 1.93224 1.87284 1.94444 1.89062 1.89258 1.88190 1.83807 1.83809 1.96135 1.96135 1.97185 1.95628 1.90227 1.90928 1.90597 1.92572 1.86176 1.95627 1.90928 1.90228 1.92572 1.90597 1.86176 1.95997 1.91155 1.89852 1.91905 1.91122 1.86075 1.95997 1.91155 1.89853 1.91905 1.91122 1.86076 1.97885 1.90830 1.86048 1.93663 1.90643 1.86843 1.97886 1.90831 1.86047 1.93663 1.90642 1.86843 1.93393 1.90809 1.92346 1.90808 1.92346 1.86547 1.94268 1.92481 1.91388 1.90871 1.90087 1.87135 1.94269 1.91389 1.92481 1.90087 1.90870 1.87135 -0.93471 -3.09759 1.12332 3.09029 0.92742 -1.13486 1.11052 -1.05236 -3.11464 0.93472 3.09761 -1.12330 -3.09029 -0.92741 1.13487 -1.11051 1.05238 3.11465 1.12996 -0.88798 -3.13526 -1.13002 3.13523 0.88795 3.14156 1.12362 -1.12366 0.95006 -1.16183 3.09184 3.10590 0.99401 -1.03551 -1.09703 3.07426 1.04474 -0.96399 -3.10137 1.15435 -3.11788 1.02793 -0.99954 1.08623 -1.05116 -3.07862 -0.95007 -3.09184 1.16182 -3.10592 1.03549 -0.99402 1.09702 -1.04475 -3.07427 0.96399 3.10136 -1.15435 3.11789 -1.02792 0.99955 -1.08622 1.05116 3.07863 -1.16617 1.00474 3.01882 0.87807 3.04898 -1.22013 3.11986 -0.99242 1.02166 1.16622 -1.00470 -3.01878 -0.87803 -3.04896 1.22015 -3.11982 0.99244 -1.02164 -0.97656 1.12758 -3.11017 1.13321 -3.04585 -1.00041 -3.10899 -1.00486 1.04058 0.97656 -1.12758 3.11017 3.10898 1.00485 -1.04059 -1.13321 3.04585 1.00041 0.95446 3.07623 -1.15007 3.08759 -1.07383 0.98306 -1.15659 0.96518 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0.00065 0.00076 0.00125 0.00142 0.00036 0.00084 0.00101 -0.00005 -0.00004 -0.00031 -0.00064 -0.00063 -0.00089 -0.00039 -0.00038 -0.00064 -0.00183 -0.00215 -0.00263 -0.00119 -0.00151 -0.00199 0.00021 -0.00011 -0.00059 0.00173 0.00208 0.00255 0.00112 0.00146 0.00194 -0.00028 0.00006 0.00053 -0.00033 0.00033 -0.00042 0.00045 0.00112 0.00037 0.00003 0.00069 -0.00006 0.00033 -0.00034 0.00041 -0.00003 -0.00069 0.00006 -0.00046 -0.00112 -0.00037 0.00063 0.00080 -0.00026 0.00076 0.00094 -0.00013 0.00032 0.00050 -0.00056 -0.00062 0.00027 -0.00079 -0.00076 0.00013 -0.00094 -0.00032 0.00057 -0.00050 0.00026 -0.00002 0.00090 0.00026 -0.00002 0.00091 0.00179 0.00151 0.00244 -0.00022 -0.00086 0.00006 -0.00024 -0.00089 0.00004 -0.00176 -0.00241 -0.00148 3.72674 2.93583 2.93583 2.92731 2.11455 2.92530 2.92625 2.09886 2.92530 2.92625 2.09886 2.90982 2.90981 2.91999 2.10023 2.09446 2.91998 2.09445 2.10023 2.92075 2.09389 2.10083 2.92075 2.09389 2.10083 2.91811 2.08933 2.10180 2.91811 2.08933 2.10180 2.09652 2.09295 2.09227 2.09054 2.09054 2.09227 1.97198 1.96906 1.86328 1.96906 1.86328 1.81311 1.92868 1.93178 1.87316 1.94432 1.89071 1.89293 1.92869 1.93178 1.87316 1.94432 1.89071 1.89293 1.88270 1.83697 1.83696 1.96200 1.96199 1.97178 1.95614 1.90280 1.90924 1.90628 1.92543 1.86139 1.95614 1.90924 1.90280 1.92544 1.90628 1.86139 1.95982 1.91176 1.89876 1.91902 1.91138 1.86033 1.95982 1.91176 1.89876 1.91903 1.91137 1.86033 1.97870 1.90857 1.86176 1.93630 1.90645 1.86733 1.97869 1.90857 1.86176 1.93630 1.90646 1.86733 1.93423 1.90834 1.92339 1.90833 1.92340 1.86476 1.94301 1.92491 1.91397 1.90862 1.90136 1.87038 1.94301 1.91398 1.92491 1.90136 1.90862 1.87038 -0.93474 -3.09704 1.12351 3.08898 0.92667 -1.13596 1.10823 -1.05407 -3.11671 0.93474 3.09705 -1.12351 -3.08898 -0.92667 1.13596 -1.10823 1.05408 3.11671 1.13050 -0.88695 -3.13525 -1.13046 3.13527 0.88697 -3.14158 1.12416 -1.12414 0.95009 -1.16247 3.09137 3.10515 0.99260 -1.03675 -1.09738 3.07325 1.04391 -0.96395 -3.10134 1.15464 -3.11726 1.02854 -0.99866 1.08660 -1.05079 -3.07800 -0.95008 -3.09137 1.16247 -3.10516 1.03675 -0.99260 1.09738 -1.04390 -3.07325 0.96393 3.10132 -1.15466 3.11724 -1.02855 0.99866 -1.08661 1.05077 3.07798 -1.16800 1.00259 3.01619 0.87688 3.04747 -1.22212 3.12007 -0.99253 1.02107 1.16795 -1.00262 -3.01623 -0.87691 -3.04749 1.22209 -3.12011 0.99250 -1.02110 -0.97689 1.12791 -3.11059 1.13366 -3.04473 -1.00004 -3.10896 -1.00417 1.04052 0.97688 -1.12792 3.11058 3.10896 1.00416 -1.04053 -1.13366 3.04472 1.00004 0.95508 3.07703 -1.15034 3.08835 -1.07289 0.98293 -1.15627 0.96568 3.02150 -0.95508 1.15034 -3.07702 -3.08835 -0.98293 1.07289 1.15627 -3.02150 -0.96567 -0.90828 -3.03968 1.20453 -3.06374 1.08804 -0.95093 1.16515 -0.96625 -3.00522 0.90831 -1.20451 3.03971 3.06376 0.95095 -1.08802 -1.16512 3.00525 0.96628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000040 0.006697 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.344275e-06 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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 5 3 4 5 15 6 8 16 7 9 17 10 11 12 18 19 12 20 21 13 22 23 14 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.9708 1.5533 1.5533 1.5494 1.1192 1.548 1.5485 1.1108 1.548 1.5485 1.1108 1.5403 1.5403 1.5453 1.1114 1.1083 1.5453 1.1083 1.1114 1.5457 1.108 1.1117 1.5457 1.108 1.1117 1.5442 1.1055 1.1123 1.5442 1.1055 1.1123 1.1094 1.1074 1.1071 1.1062 1.1062 1.1071 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A74 A75 A76 A77 A78 3 3 3 4 4 5 2 2 2 6 6 8 2 2 2 7 7 9 1 1 1 2 2 10 3 3 3 12 12 18 4 4 4 12 12 20 3 3 3 13 13 22 4 4 4 14 14 24 5 5 5 13 13 26 5 5 5 14 14 28 6 6 6 7 7 30 8 8 8 10 10 32 9 9 9 11 11 34 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 14 14 14 14 14 14 4 5 15 5 15 15 6 8 16 8 16 16 7 9 17 9 17 17 2 10 11 10 11 11 12 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 112.9873 112.7857 106.8276 112.7865 106.8277 103.8172 110.513 110.7094 107.3057 111.4081 108.325 108.4371 110.5134 110.7094 107.3057 111.4082 108.3248 108.4368 107.8247 105.3136 105.315 112.377 112.377 112.9788 112.0869 108.9921 109.3939 109.2038 110.3356 106.6709 112.0862 109.3938 108.9924 110.3358 109.204 106.6709 112.2982 109.5238 108.7774 109.9535 109.5051 106.6134 112.2979 109.5238 108.7777 109.9535 109.505 106.6134 113.3796 109.3375 106.5974 110.9605 109.2305 107.0534 113.3801 109.3379 106.5971 110.9605 109.2299 107.0533 110.806 109.3252 110.2059 109.3251 110.206 106.8834 111.3074 110.2837 109.6573 109.3609 108.912 107.2204 111.3077 109.6576 110.2837 108.9116 109.3607 107.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 8 8 8 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 8 16 6 8 16 6 8 16 7 9 17 7 9 17 7 9 17 1 10 11 1 10 11 1 10 11 12 18 19 12 18 19 12 18 19 13 22 23 13 22 23 13 22 23 12 20 21 12 20 21 12 20 21 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 -53.5552 -177.4788 64.3612 177.0608 53.1372 -65.0228 63.6279 -60.2957 -178.4557 53.5557 177.4797 -64.3606 -177.0607 -53.1366 65.023 -63.6273 60.2967 178.4564 64.7418 -50.8774 -179.6373 -64.7453 179.6355 50.8756 -180.002 64.3788 -64.3811 54.4346 -66.5681 177.1492 177.9552 56.9525 -59.3302 -62.8553 176.142 59.8593 -55.2323 -177.6952 66.1395 -178.6411 58.896 -57.2694 62.2361 -60.2268 -176.3921 -54.4352 -177.1496 66.5675 -177.9562 59.3295 -56.9534 62.8548 -59.8596 -176.1425 55.2324 177.6951 -66.1394 178.6418 -58.8955 57.27 -62.2359 60.2268 176.3923 -66.8166 57.5673 172.9656 50.3096 174.6935 -69.9082 178.7545 -56.8615 58.5367 66.8195 -57.5652 -172.9634 -50.3077 -174.6923 69.9095 -178.7526 56.8628 -58.5354 -55.9526 64.6053 -178.1999 64.9279 -174.5142 -57.3194 -178.132 -57.5741 59.6208 55.9526 -64.6053 178.1998 178.1316 57.5737 -59.6212 -64.9279 174.5141 57.3193 54.6862 176.2547 -65.8943 176.9057 -61.5258 56.3251 -66.2679 55.3006 173.1516 -54.6865 65.8941 -176.2549 -176.9056 -56.3251 61.5259 66.2679 -173.1516 -55.3006 -52.0553 -174.1595 68.9628 -175.5543 62.3414 -54.5363 66.6558 -55.4485 -172.3262 52.0546 -68.9637 174.159 175.5546 54.5363 -62.3411 -66.6559 172.3257 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,7,8,9,10,11,3,4,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6s7;s8s10;s9s11;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749864 0.000000 3.167990 1.547354 0.000000 3.168078 1.547357 2.552408 0.000000 1.837254 1.539711 2.550420 2.550431 0.000000 4.560441 2.532819 1.541228 2.973131 3.907531 0.000000 4.560502 2.532819 2.973134 1.541226 3.907536 2.532563 0.000000 3.758879 2.530151 1.541313 3.910270 2.966866 2.532393 4.384879 0.000000 3.759020 2.530150 3.910268 1.541312 2.966879 4.384877 2.532390 5.059755 0.000000 2.698450 2.546307 2.979098 3.919624 1.533730 4.399899 5.079081 2.539558 4.394499 0.000000 2.698495 2.546328 3.919633 2.979104 1.533740 5.079102 4.399913 4.394520 2.539564 2.542088 0.000000 4.821657 2.957614 2.534638 2.534634 4.397645 1.534067 1.534067 3.897248 3.897245 5.304238 5.304248 0.000000 3.147348 2.963613 2.535518 4.405192 2.542163 3.897645 5.297886 1.533298 5.298641 1.534118 3.908694 5.069526 0.000000 3.147506 2.963626 4.405195 2.535514 2.542194 5.297889 3.897640 5.298656 1.533297 3.908708 1.534124 5.069519 5.084174 0.000000 3.731201 1.120150 2.172284 2.172285 2.148801 2.763290 2.763288 2.751936 2.751935 2.779361 2.779410 3.318673 3.314958 3.314983 0.000000 2.707375 2.183254 1.117755 2.803740 2.811011 2.170758 3.357436 2.176022 4.223919 3.351763 4.221261 2.785488 2.787487 4.575990 3.097554 0.000000 2.707492 2.183262 2.803744 1.117754 2.811033 3.357430 2.170749 4.223928 2.176020 4.221284 3.351752 2.785476 4.576006 2.787473 3.097558 2.590335 0.000000 5.243043 2.824568 2.186010 3.402473 4.231237 1.106139 2.822920 2.750081 4.586863 4.569827 5.258742 2.173992 4.177638 5.567241 2.593468 3.095108 4.059417 0.000000 5.149280 3.494597 2.180046 3.974323 4.721328 1.105639 3.489876 2.775026 5.439771 5.020836 6.017219 2.174571 4.201801 6.296911 3.777568 2.492974 4.173919 1.766308 0.000000 5.149371 3.494597 3.974326 2.180044 4.721336 3.489877 1.105640 5.439774 2.775023 6.017203 5.020841 2.174571 6.296910 4.201786 3.777567 4.173926 2.492961 3.826602 4.326368 0.000000 5.243099 2.824570 3.402477 2.186011 4.231243 2.822923 1.106140 4.586865 2.750082 5.258706 4.569860 2.173995 5.567229 4.177645 2.593467 4.059424 3.095103 2.663444 3.826604 1.766310 0.000000 4.455484 3.493005 2.180178 4.723659 3.974039 2.769189 5.009158 1.106001 6.002732 3.493384 5.449090 4.202491 2.171767 6.300330 3.766510 2.502180 4.907303 3.077104 2.551663 6.022879 5.271836 0.000000 4.565297 2.816806 2.185733 4.233386 3.384460 2.754474 4.541921 1.106001 5.222972 2.840196 4.599780 4.175742 2.175641 5.560174 2.575365 3.098772 4.789765 2.508178 3.093319 5.643412 4.472905 1.765667 0.000000 4.455663 3.493005 4.723657 2.180176 3.974061 5.009148 2.769173 6.002731 1.106001 5.449081 3.493390 4.202477 6.300323 2.171766 3.766502 4.907301 2.502184 5.271821 6.022869 2.551644 3.077084 6.879690 6.208529 0.000000 4.565399 2.816794 4.233377 2.185734 3.384449 4.541923 2.754486 5.222959 1.106002 4.599717 2.840205 4.175751 5.560131 2.175643 2.575350 4.789753 3.098773 4.472907 5.643413 3.093338 2.508194 6.208523 5.149682 1.765667 0.000000 2.836296 3.505062 3.969286 4.724449 2.180722 5.445148 6.013631 3.493354 5.021747 1.108027 2.786806 6.291384 2.172351 4.218587 3.800864 4.148037 4.885598 5.669574 6.020900 6.883261 6.244585 4.322951 3.850359 6.031881 5.298183 0.000000 3.696419 2.861289 3.439220 4.272131 2.168154 4.642557 5.284528 2.852276 4.568128 1.108013 2.761300 5.611511 2.174841 4.186160 2.637949 4.080786 4.813648 4.544579 5.326183 6.265384 5.230244 3.850884 2.707571 5.669331 4.504370 1.769245 0.000000 2.836314 3.505080 4.724450 3.969283 2.180736 6.013644 5.445155 5.021769 3.493361 2.786841 1.108029 6.291383 4.218579 2.172361 3.800918 4.885558 4.148013 6.244619 6.883267 6.020895 5.669605 6.031884 5.298256 4.322958 3.850374 2.572161 3.098904 0.000000 3.696446 2.861336 4.272176 3.439252 2.168158 5.284596 4.642610 4.568181 2.852290 2.761263 1.108014 5.611568 4.186148 2.174836 2.638035 4.813660 4.080799 5.230331 6.265448 5.326224 4.544654 5.669379 4.504470 3.850891 2.707589 3.098800 2.516429 1.769242 0.000000 4.601948 3.384615 2.820689 2.820683 4.616692 2.175237 2.175236 4.240158 4.240151 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2.830514 4.248257 2.177616 3.390231 4.551958 2.766283 5.238159 1.111744 4.613922 2.845095 4.197116 5.590341 2.184606 2.570088 4.802384 3.086927 4.456496 5.657212 3.101644 2.509021 6.223752 5.136561 1.779902 0.000000 2.909329 3.513973 3.995999 4.751000 2.173116 5.478403 6.041435 3.515648 5.036336 1.105488 2.787559 6.339520 2.197229 4.239133 3.772811 4.172629 4.912036 5.681239 6.054902 6.911696 6.245741 4.357307 3.863044 6.053015 5.293222 0.000000 3.798488 2.851616 3.423394 4.260785 2.142085 4.633378 5.271425 2.844209 4.556432 1.112271 2.760034 5.613496 2.180126 4.190294 2.588785 4.061282 4.799898 4.514199 5.316081 6.251845 5.190197 3.852656 2.687302 5.660680 4.470017 1.783379 0.000000 2.909350 3.513978 4.750993 3.996002 2.173123 6.041431 5.478409 5.036339 3.515653 2.787575 1.105488 6.339516 4.239133 2.197231 3.772835 4.912010 4.172626 6.245749 6.911690 6.054901 5.681258 6.053012 5.293246 4.357310 3.863048 2.549411 3.084394 0.000000 3.798504 2.851626 4.260794 3.423398 2.142083 5.271441 4.633391 4.556443 2.844210 2.760018 1.112270 5.613507 4.190288 2.180120 2.588818 4.799892 4.061279 5.190225 6.251862 5.316085 4.514224 5.660691 4.470045 3.852655 2.687302 3.084352 2.484071 1.783378 0.000000 4.702516 3.386718 2.843977 2.843963 4.661199 2.180233 2.180230 4.274151 4.274133 5.626355 5.626341 1.109386 5.324350 5.324320 4.030849 2.640598 2.640571 3.094268 2.507634 2.507631 3.094268 4.455926 4.777082 4.455900 4.777081 6.518381 6.081813 6.518365 6.081813 0.000000 6.059986 3.989110 3.523833 3.523826 5.499413 2.190121 2.190121 4.742462 4.742461 6.343098 6.343101 1.107442 6.062682 6.062673 4.168625 3.824842 3.824825 2.502692 2.533299 2.533305 2.502694 4.913981 4.859381 4.913975 4.859398 7.363967 6.509763 7.363968 6.509781 1.780670 0.000000 4.245419 3.992254 3.526366 5.505958 3.520045 4.743302 6.329286 2.191150 6.325515 2.177970 4.740626 6.060752 1.107098 6.067046 4.116411 3.834698 5.735134 4.857230 4.918895 7.367168 6.466973 2.540998 2.496106 7.365599 6.456469 2.544833 2.477249 4.906497 4.825268 6.306263 6.917589 0.000000 2.831246 3.426084 2.862717 4.701286 2.889921 4.285105 5.658684 2.182431 5.670037 2.171477 4.301765 5.341255 1.106186 5.375827 4.026261 2.660424 4.606867 4.789262 4.454577 6.575607 6.092228 2.497560 3.096850 6.588778 6.096469 2.487715 3.086241 4.458200 4.781308 5.299748 6.316319 1.781692 0.000000 2.831351 3.426079 4.701267 2.862712 2.889936 5.658658 4.285099 5.670029 2.182433 4.301783 2.171474 5.341231 5.375832 1.106185 4.026273 4.606836 2.660411 6.092214 6.575578 4.454566 4.789270 6.588764 6.096467 2.497564 3.096850 4.458218 4.781325 2.487711 3.086233 5.299708 6.316301 6.342873 5.368658 0.000000 4.245500 3.992253 5.505949 3.526361 3.520053 6.329277 4.743300 6.325511 2.191149 4.740624 2.177969 6.060740 6.067042 1.107098 4.116430 5.735113 3.834685 6.466977 7.367157 4.918885 4.857246 7.365593 6.456474 2.540997 2.496103 4.906486 4.825269 2.544831 2.477239 6.306235 6.917586 6.902572 6.342862 1.781691 0.000000 0.7376424 0.6492181 0.4357662 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 8160 LenP2D= 27423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.19D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -966.926999672861 -967.015916594955 -0.088916922094 -967.262739608704 -0.246823013749 -967.264524743141 -0.001785134437 -967.270223059451 -0.005698316309 -967.270308392893 -0.000085333442 -967.270321288450 -0.000012895557 -967.270038575291 0.000282713159 -967.270039269169 -0.000000693878 -967.270039266399 0.000000002769 -967.270039314410 -0.000000048010 -967.270039316334 -0.000000001924 -967.270039316402 -0.000000000067 -967.270039316423 -0.000000000022 -967.270039316439 -0.000000000015 -967.270039316 15 9.635060039922e+02 -4.536605809460e+03 1.472558131515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81765145e-01 2.53638944e-05 -7.18539361e-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 17 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 -0.006206322 0.000005492 0.036709045 0.004867806 0.000000810 0.007236319 0.004156804 -0.006419606 -0.005651124 0.004158011 0.006417255 -0.005651669 -0.005976336 0.000004725 -0.029755441 0.001482826 -0.001102391 0.004547124 0.001485561 0.001102756 0.004546794 0.000537239 -0.003350055 0.004911260 0.000539662 0.003350185 0.004911197 -0.005912306 -0.005280536 -0.000673462 -0.005907957 0.005280442 -0.000670539 0.010065027 -0.000000789 -0.000547181 -0.004409338 -0.010339317 0.000989319 -0.004406281 0.010336424 0.000991419 -0.001109602 0.000000232 0.003486995 -0.000138058 0.001147783 -0.005351029 -0.000140025 -0.001148102 -0.005349664 -0.001306297 0.000930218 -0.003018450 0.000041645 -0.001974892 0.001136301 0.000042188 0.001974489 0.001135972 -0.001306426 -0.000930121 -0.003017854 0.001043911 -0.001104319 0.001060682 0.000610943 0.002167413 -0.003064838 0.001044465 0.001104211 0.001060663 0.000609719 -0.002167666 -0.003064111 0.000800661 0.002558205 0.000510019 0.002630372 0.001593001 -0.001443676 0.000801703 -0.002558772 0.000510438 0.002630277 -0.001594700 -0.001443647 -0.001458943 0.000000164 0.001116619 0.001880649 -0.000000442 -0.000372583 -0.001095435 -0.000511243 -0.001209977 0.000520328 0.001558913 -0.001682774 0.000519492 -0.001561330 -0.001681926 -0.001095963 0.000511563 -0.001210221 0.036709045 0.005666135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.277333066835 -967.277378470180 -0.000045403346 -967.277375673200 0.000002796981 -967.277379894796 -0.000004221596 -967.277379968175 -0.000000073379 -967.277379977403 -0.000000009228 -967.277379977610 -0.000000000207 -967.277379977640 -0.000000000030 -967.277379977644 -0.000000000005 -967.277379978 9 9.630862319841e+02 -4.505444502595e+03 1.457246822765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.661599 -9.960501 -9.901886 -9.898131 -9.898120 -9.891052 -9.891041 -9.887213 -9.887209 -9.885834 -9.885830 -9.884858 -9.884277 -9.884265 -9.140550 -6.965105 -6.953328 -6.953242 -0.791440 -0.739190 -0.725748 -0.696801 -0.665066 -0.662268 -0.655666 -0.596683 -0.551488 -0.539097 -0.537028 -0.493449 -0.489650 -0.477425 -0.416638 -0.416183 -0.405007 -0.398729 -0.391026 -0.380870 -0.378723 -0.375093 -0.336243 -0.336195 -0.327159 -0.323855 -0.323327 -0.299224 -0.295841 -0.295428 -0.294975 -0.292697 -0.276982 -0.274941 -0.273264 -0.267282 -0.242437 -0.238783 -0.230664 -0.230302 -0.027400 0.083482 0.088552 0.089535 0.101485 0.101915 0.106257 0.119046 0.133152 0.137252 0.137712 0.142940 0.147002 0.147586 0.163798 0.170166 0.173341 0.174012 0.177428 0.179712 0.182646 0.184091 0.189192 0.194064 0.197776 0.202607 0.208183 0.222425 0.223135 0.229109 0.237735 0.243217 0.243503 0.245978 0.270991 0.272806 0.274179 0.281168 0.295800 0.304112 0.320732 0.329526 0.343472 0.348870 0.357955 0.361050 0.361218 0.373275 0.378927 0.383734 0.391103 0.427624 0.430153 0.431637 0.437993 0.467498 0.479349 0.480859 0.493273 0.494693 0.504766 0.516394 0.523702 0.525115 0.537030 0.557941 0.572248 0.585827 0.588351 0.636226 0.646124 0.706505 0.715344 0.737401 0.783436 0.802423 0.806244 0.840230 0.866450 0.873946 0.891341 0.906214 0.922463 0.948274 0.968958 0.975148 0.994951 1.006318 1.008295 1.035526 1.079824 1.084252 1.094040 1.115797 1.126632 1.132776 1.154674 1.157381 1.163770 1.173849 1.191004 1.196853 1.201208 1.205961 1.209114 1.222212 1.226165 1.375872 1.380286 1.437128 1.437325 1.485685 1.527250 1.641603 5.968807 5.980167 5.990881 8.783050 22.429461 22.560406 22.572999 22.610907 22.618244 22.629073 22.681881 22.683012 22.693795 22.694811 22.714763 22.729854 22.754079 217.666599 137.017017 15.959946 15.956598 15.956074 15.957331 15.957260 15.958408 15.957561 15.957995 15.957306 15.957692 15.958198 15.957195 15.957641 21.398084 20.481009 20.496159 20.496173 1.445797 1.589833 1.320094 2.282620 1.420478 1.479171 1.734811 1.460702 1.357568 1.393869 1.399817 1.102792 1.284655 1.399193 1.065972 0.985748 1.030451 1.046276 1.016074 1.002750 1.084946 1.111287 1.095312 1.258362 1.290575 1.287997 1.289354 1.544331 1.181937 1.253731 1.263487 1.161612 1.352654 1.222661 1.347601 1.151097 1.777951 1.644403 1.971378 2.096123 2.290328 1.100156 1.089754 1.093431 1.071799 1.163418 1.130450 1.198523 0.951404 1.087366 0.993254 1.077264 1.038267 1.160559 1.087562 1.619362 1.591278 1.314558 1.531518 1.349723 1.217851 1.216324 1.220587 1.146291 1.079055 1.199669 1.144607 1.480455 1.568933 1.424298 1.393980 1.319944 1.377633 1.428336 1.504583 1.800573 1.467394 1.189877 1.592097 1.848277 1.464642 1.660915 1.591956 1.333946 1.528618 1.793835 2.098275 1.872122 1.769754 1.606432 1.796588 2.160854 2.313465 1.969023 2.619175 1.975358 2.309353 2.292168 2.333573 1.774654 2.031116 1.977510 2.063929 2.145619 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74382 1.22405 0.97415 1.01174 1.07350 0.94095 1.80137 1.80211 1.78416 0.22810 0.22795 0.22982 0.89787 0.90798 0.67517 0.98624 0.99349 0.62978 1.17433 0.81391 0.71797 0.58114 0.84672 0.88494 0.88545 0.01251 0.06112 0.13788 1.17431 0.81405 0.72062 0.55860 0.86151 0.85223 0.90602 -0.00182 0.01175 0.14627 1.17431 0.81405 0.72062 0.55860 0.86151 0.85224 0.90602 -0.00181 0.01175 0.14627 1.17468 0.81368 0.73001 0.67124 0.90815 0.91346 0.62376 0.04512 0.02133 0.08822 1.17430 0.81418 0.72155 0.64910 0.86697 0.88757 0.90073 0.11719 0.14220 0.19345 1.17430 0.81418 0.72155 0.64910 0.86698 0.88757 0.90073 0.11722 0.14217 0.19345 1.17430 0.81418 0.72141 0.64764 0.86755 0.88866 0.89948 0.09603 0.16808 0.19261 1.17430 0.81418 0.72141 0.64765 0.86756 0.88865 0.89948 0.09605 0.16806 0.19262 1.17429 0.81414 0.72268 0.63745 0.90793 0.85665 0.89685 0.19198 0.07916 0.18051 1.17429 0.81414 0.72268 0.63745 0.90794 0.85664 0.89685 0.19197 0.07916 0.18051 1.17429 0.81421 0.72122 0.63143 0.89900 0.85377 0.90261 0.15263 0.06631 0.19392 1.17428 0.81421 0.72048 0.63126 0.86231 0.87473 0.92313 0.07591 0.12024 0.20736 1.17428 0.81421 0.72048 0.63126 0.86230 0.87475 0.92313 0.07588 0.12026 0.20735 0.50927 0.30025 0.51335 0.24385 0.51335 0.24386 0.51328 0.29849 0.51483 0.28439 0.51483 0.28439 0.51328 0.29849 0.51471 0.27985 0.51339 0.29915 0.51471 0.27985 0.51339 0.29915 0.51250 0.25460 0.51020 0.29462 0.51250 0.25460 0.51020 0.29462 0.51357 0.28335 0.51484 0.29254 0.51463 0.29249 0.51149 0.25733 0.51149 0.25733 0.51463 0.29249 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 Cl 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 -0.132260 -0.115980 -0.043569 -0.043560 0.010341 -0.467232 -0.467235 -0.469945 -0.469949 -0.461628 -0.461627 -0.409417 -0.403903 -0.403901 0.190480 0.242800 0.242796 0.188230 0.200787 0.200787 0.188231 0.205434 0.187464 0.205434 0.187464 0.232901 0.195183 0.232901 0.195181 0.203073 0.192629 0.192872 0.231176 0.231173 0.192872 0.00000 2.35370021e-01 1.75304610e-06 -8.98826200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5983 0.0000 -2.2846 2.3616 -94.1426 -92.0714 -96.0918 0.0002 4.6505 -0.0006 -0.0406 2.0305 -1.9899 0.0002 4.6505 -0.0006 24.8304 -0.0015 -36.9614 7.1041 -0.0006 -16.5373 15.3254 -0.0016 -7.4211 0.0012 -1817.8687 -1619.8261 -505.2672 0.0084 61.7078 0.0080 -0.0113 59.2336 -0.0085 -571.7386 -402.8153 -357.4142 -0.0009 26.6202 0.0045 0 -967.27738 4.316E-9 1.042E-4 -0.0302045,1.5096393,-1.4794347,0.0001342,3.4575335,-0.0004333 C01 [X(C13H21Cl1)] 0.23537 0.0000018 -0.8988262 @ -0.000169100 0.000002482 0.000150592 -0.000429910 0.000000379 -0.000263604 0.000134447 -0.000079848 0.000171586 0.000133880 0.000079531 0.000171322 0.000110549 0.000001126 -0.000065107 -0.000025725 0.000099517 -0.000094113 -0.000025677 -0.000099550 -0.000093827 -0.000050647 0.000037348 -0.000047312 -0.000050586 -0.000037472 -0.000046983 0.000208226 0.000318259 0.000003855 0.000209406 -0.000319245 0.000004098 -0.000241538 -0.000000158 -0.000060209 0.000135734 0.000179916 -0.000028188 0.000135890 -0.000181260 -0.000027382 0.000169572 0.000000041 0.000173289 0.000039241 0.000014911 -0.000066940 0.000039064 -0.000014932 -0.000066286 0.000034447 -0.000041468 -0.000000197 0.000023795 -0.000007001 -0.000017008 0.000023952 0.000006892 -0.000017018 0.000034477 0.000041324 -0.000000103 0.000008764 -0.000032856 -0.000031961 0.000001528 -0.000039639 0.000014916 0.000008904 0.000032889 -0.000031984 0.000001513 0.000039654 0.000014994 -0.000097132 -0.000025547 -0.000015497 -0.000130907 -0.000066875 0.000044994 -0.000096733 0.000025326 -0.000015152 -0.000130979 0.000066261 0.000044571 0.000079997 -0.000000026 0.000015456 0.000060537 -0.000000133 0.000000867 -0.000050747 -0.000054627 0.000052929 -0.000021875 -0.000096083 0.000035619 -0.000021508 0.000096300 0.000036696 -0.000050858 0.000054562 0.000053088 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,7,8,9,10,11,3,4,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6s7;s8s10;s9s11;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000286976 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H21Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.59209999999996 0 1 AuxInfo=1/0/N:12,13,14,6,7,8,9,10,11,3,4,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6s7;s8s10;s9s11;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11358.inp" -scrdir="/scratch/" chk=000286976-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286976 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 35 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 34.9688527 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 3 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 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| 0.000607 0.000127 0.014129 0.003363 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.918530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.8340820384 190 432 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,7,8,9,10,11,3,4,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6s7;s8s10;s9s11;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855505 0.000000 3.296005 1.553311 0.000000 3.296066 1.553313 2.590380 0.000000 1.970793 1.549360 2.584067 2.584080 0.000000 4.684711 2.548409 1.548028 2.997760 3.942930 0.000000 4.684760 2.548417 2.997774 1.548029 3.942943 2.544110 0.000000 3.874551 2.551793 1.548466 3.951156 2.991830 2.558133 4.418363 0.000000 3.874637 2.551795 3.951156 1.548465 2.991844 4.418356 2.558132 5.101139 0.000000 2.803584 2.567142 2.999750 3.956285 1.540328 4.429960 5.114628 2.551075 4.428409 0.000000 2.803613 2.567145 3.956279 2.999753 1.540331 5.114624 4.429969 4.428409 2.551081 2.568604 0.000000 4.953427 2.981721 2.565813 2.565802 4.450532 1.545320 1.545319 3.938761 3.938752 5.352085 5.352083 0.000000 3.263247 2.998574 2.569634 4.467291 2.577732 3.941193 5.352400 1.545652 5.355920 1.544153 3.952944 5.134593 0.000000 3.263330 2.998571 4.467279 2.569628 2.577743 5.352384 3.941190 5.355915 1.545651 3.952949 1.544155 5.134577 5.155086 0.000000 3.825627 1.119200 2.161465 2.161470 2.116929 2.779423 2.779428 2.754610 2.754624 2.765105 2.765129 3.344871 3.317443 3.317459 0.000000 2.805295 2.161735 1.110776 2.838825 2.838122 2.170592 3.378568 2.172445 4.261443 3.362604 4.251438 2.815421 2.816535 4.638455 3.068828 0.000000 2.805374 2.161737 2.838821 1.110776 2.838140 3.378545 2.170589 4.261446 2.172441 4.251459 3.362602 2.815400 4.638478 2.816523 3.068832 2.634784 0.000000 5.364537 2.833247 2.179795 3.404763 4.243241 1.111426 2.820284 2.766879 4.596439 4.581654 5.270210 2.180175 4.204148 5.593653 2.602661 3.087149 4.060617 0.000000 5.263060 3.507258 2.182699 4.006535 4.756961 1.108311 3.509261 2.791115 5.479023 5.045715 6.054133 2.192432 4.236954 6.357369 3.790633 2.495853 4.208429 1.780552 0.000000 5.263127 3.507263 4.006548 2.182698 4.756973 3.509263 1.108311 5.479031 2.791107 6.054137 5.045716 2.192433 6.357386 4.236943 3.790637 4.208453 2.495849 3.831282 4.357739 0.000000 5.364581 2.833255 3.404774 2.179799 4.243254 2.820286 1.111427 4.596439 2.766891 5.270202 4.581674 2.180176 5.593657 4.204160 2.602667 4.060637 3.087150 2.640900 3.831282 1.780554 0.000000 4.560524 3.510711 2.184540 4.765368 4.004466 2.789616 5.039656 1.108010 6.045610 3.510141 5.486969 4.238721 2.187601 6.362453 3.771051 2.502251 4.950277 3.095555 2.563649 6.061893 5.279095 0.000000 4.683606 2.830507 2.177613 4.248247 3.390223 2.766273 4.551947 1.111745 5.238154 2.845090 4.613936 4.197106 2.184607 5.590342 2.570069 3.086928 4.802376 2.508996 3.101642 5.657200 4.456476 1.779902 0.000000 4.560626 3.510713 4.765367 2.184538 4.004483 5.039645 2.789611 6.045610 1.108010 5.486972 3.510147 4.238707 6.362461 2.187601 3.771064 4.950275 2.502245 5.279092 6.061880 2.563636 3.095565 6.924280 6.223744 0.000000 4.683673 2.830514 4.248258 2.177616 3.390231 4.551958 2.766283 5.238159 1.111744 4.613922 2.845096 4.197116 5.590341 2.184606 2.570089 4.802384 3.086928 4.456496 5.657212 3.101644 2.509021 6.223752 5.136561 1.779902 0.000000 2.909329 3.513973 3.995999 4.750999 2.173115 5.478402 6.041435 3.515648 5.036336 1.105488 2.787559 6.339520 2.197229 4.239133 3.772811 4.172629 4.912036 5.681239 6.054902 6.911696 6.245741 4.357307 3.863044 6.053015 5.293223 0.000000 3.798488 2.851615 3.423394 4.260785 2.142085 4.633378 5.271425 2.844209 4.556431 1.112272 2.760034 5.613495 2.180126 4.190293 2.588784 4.061281 4.799898 4.514198 5.316081 6.251845 5.190197 3.852656 2.687301 5.660680 4.470017 1.783380 0.000000 2.909350 3.513978 4.750993 3.996002 2.173123 6.041431 5.478410 5.036339 3.515653 2.787576 1.105488 6.339515 4.239134 2.197231 3.772835 4.912010 4.172626 6.245748 6.911691 6.054901 5.681258 6.053012 5.293246 4.357310 3.863048 2.549411 3.084394 0.000000 3.798504 2.851625 4.260794 3.423397 2.142083 5.271440 4.633391 4.556443 2.844210 2.760018 1.112270 5.613507 4.190288 2.180120 2.588817 4.799891 4.061280 5.190224 6.251862 5.316085 4.514224 5.660691 4.470044 3.852655 2.687303 3.084352 2.484071 1.783378 0.000000 4.702516 3.386719 2.843978 2.843963 4.661199 2.180233 2.180230 4.274152 4.274133 5.626354 5.626341 1.109385 5.324350 5.324320 4.030849 2.640598 2.640571 3.094268 2.507634 2.507631 3.094267 4.455926 4.777082 4.455900 4.777081 6.518381 6.081813 6.518365 6.081813 0.000000 6.059986 3.989110 3.523833 3.523826 5.499413 2.190121 2.190121 4.742462 4.742460 6.343097 6.343100 1.107443 6.062682 6.062673 4.168624 3.824842 3.824825 2.502692 2.533298 2.533305 2.502694 4.913981 4.859380 4.913975 4.859398 7.363967 6.509763 7.363968 6.509781 1.780670 0.000000 4.245419 3.992254 3.526365 5.505957 3.520045 4.743301 6.329286 2.191150 6.325515 2.177970 4.740626 6.060751 1.107098 6.067046 4.116410 3.834697 5.735134 4.857229 4.918895 7.367168 6.466972 2.540997 2.496105 7.365599 6.456469 2.544833 2.477249 4.906498 4.825268 6.306263 6.917588 0.000000 2.831247 3.426084 2.862717 4.701286 2.889922 4.285105 5.658684 2.182430 5.670038 2.171477 4.301766 5.341255 1.106186 5.375827 4.026261 2.660424 4.606867 4.789262 4.454577 6.575607 6.092228 2.497560 3.096850 6.588778 6.096469 2.487715 3.086242 4.458201 4.781309 5.299748 6.316319 1.781693 0.000000 2.831351 3.426079 4.701267 2.862712 2.889936 5.658658 4.285099 5.670029 2.182433 4.301783 2.171473 5.341230 5.375831 1.106185 4.026272 4.606835 2.660411 6.092214 6.575578 4.454566 4.789270 6.588764 6.096466 2.497564 3.096850 4.458218 4.781325 2.487711 3.086233 5.299708 6.316301 6.342873 5.368658 0.000000 4.245500 3.992253 5.505950 3.526362 3.520053 6.329278 4.743301 6.325512 2.191150 4.740625 2.177970 6.060741 6.067042 1.107100 4.116431 5.735114 3.834686 6.466978 7.367158 4.918885 4.857247 7.365594 6.456474 2.540998 2.496104 4.906486 4.825269 2.544831 2.477239 6.306236 6.917587 6.902572 6.342863 1.781691 0.000000 C13H21Cl 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 0 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,7,8,9,10,11,3,4,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6s7;s8s10;s9s11;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7376423 0.6492182 0.4357663 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 8160 LenP2D= 27423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.19D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -966.952356272022 -967.037722312935 -0.085366040913 -967.268491482539 -0.230769169604 -967.269045033887 -0.000553551347 -967.277279736023 -0.008234702136 -967.277420388922 -0.000140652900 -967.277440382781 -0.000019993858 -967.277440813337 -0.000000430557 -967.277368321440 0.000072491897 -967.277368602823 -0.000000281384 -967.277368569143 0.000000033681 -967.277368627410 -0.000000058268 -967.277368629060 -0.000000001650 -967.277368629077 -0.000000000017 -967.277368629097 -0.000000000020 -967.277368629 15 9.630862258013e+02 -4.505444328287e+03 1.457246651818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123593. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.55D+02 4.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 1.41D+01 5.44D-01. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 2.92D-02 1.57D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 6.57D-06 2.12D-04. 48 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 4.23D-10 1.70D-06. 4 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 4.04D-14 1.59D-08. 1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 5.45D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.872 0.000 144.943 0.929 0.000 123.963 213.976 0.000 212.764 -10.497 -0.001 253.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2416S 2018-04-15T22:19:55.000+02:00 -100.66160 -9.96050 -9.90189 -9.89813 -9.89812 -9.89105 -9.89104 -9.88722 -9.88721 -9.88584 -9.88584 -9.88486 -9.88428 -9.88427 -9.14055 -6.96511 -6.95333 -6.95324 -0.79144 -0.73919 -0.72575 -0.69680 -0.66507 -0.66227 -0.65567 -0.59669 -0.55149 -0.53910 -0.53703 -0.49345 -0.48965 -0.47743 -0.41664 -0.41618 -0.40501 -0.39873 -0.39103 -0.38087 -0.37873 -0.37510 -0.33625 -0.33620 -0.32716 -0.32386 -0.32333 -0.29922 -0.29584 -0.29543 -0.29498 -0.29270 -0.27698 -0.27494 -0.27327 -0.26728 -0.24244 -0.23879 -0.23066 -0.23030 -0.02741 0.08349 0.08856 0.08954 0.10149 0.10192 0.10625 0.11905 0.13316 0.13726 0.13771 0.14294 0.14700 0.14758 0.16380 0.17017 0.17334 0.17401 0.17743 0.17971 0.18264 0.18409 0.18919 0.19406 0.19777 0.20261 0.20818 0.22242 0.22313 0.22911 0.23773 0.24321 0.24350 0.24597 0.27099 0.27280 0.27417 0.28116 0.29580 0.30411 0.32074 0.32953 0.34347 0.34888 0.35796 0.36105 0.36122 0.37327 0.37892 0.38374 0.39110 0.42762 0.43015 0.43163 0.43799 0.46748 0.47935 0.48086 0.49327 0.49469 0.50476 0.51640 0.52370 0.52511 0.53703 0.55796 0.57227 0.58583 0.58836 0.63620 0.64612 0.70650 0.71535 0.73739 0.78343 0.80242 0.80624 0.84023 0.86644 0.87395 0.89134 0.90621 0.92247 0.94827 0.96896 0.97514 0.99495 1.00631 1.00830 1.03552 1.07983 1.08425 1.09405 1.11579 1.12663 1.13277 1.15467 1.15738 1.16376 1.17385 1.19100 1.19685 1.20121 1.20595 1.20911 1.22221 1.22616 1.37587 1.38029 1.43713 1.43732 1.48567 1.52725 1.64160 5.96878 5.98016 5.99086 8.78304 22.42946 22.56041 22.57300 22.61090 22.61824 22.62907 22.68188 22.68301 22.69379 22.69481 22.71476 22.72985 22.75408 217.66660 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 Cl 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 -0.132344 -0.116191 -0.043407 -0.043399 0.010440 -0.467319 -0.467321 -0.469997 -0.470000 -0.461481 -0.461481 -0.409266 -0.404035 -0.404034 0.190431 0.242757 0.242752 0.188237 0.200800 0.200800 0.188238 0.205454 0.187476 0.205454 0.187477 0.232903 0.195159 0.232903 0.195158 0.203029 0.192619 0.192889 0.231206 0.231204 0.192889 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 Cl C C C C C C C C C C C C C -0.132344 0.074239 0.199350 0.199354 0.010440 -0.078282 -0.078283 -0.077067 -0.077070 -0.033419 -0.033420 -0.013618 0.020060 0.020058 0.00000 3.12793256e-01 1.79764048e-05 -8.74987769e-01 1.44872102e+02 1.76648971e-04 1.44943354e+02 9.28596210e-01 -3.22767109e-04 1.23962736e+02 -25.1549 -14.8494 -0.0013 0.0012 0.0020 14.0920 101.1011 110.3200 160.0523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 101.0836 110.3172 160.0516 161.0126 220.7195 234.7978 282.8125 295.0604 312.8051 345.2504 347.6493 366.7901 384.8916 385.6180 455.8111 463.1855 483.7662 493.5650 521.6279 538.1021 562.9555 791.9145 820.8851 823.5954 826.6217 829.4175 855.4396 866.5667 873.8592 879.5581 935.8531 971.3781 979.0123 984.5399 996.3456 1023.3259 1046.4698 1051.4762 1077.2362 1077.3105 1105.9796 1110.9316 1124.7468 1132.8529 1140.8784 1155.6654 1161.9334 1176.3388 1191.3629 1229.2650 1231.4110 1234.3820 1252.6622 1274.6570 1278.6274 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