Gaussian 09 GINC-KIMIK2064 CBGUSER 000179043 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.14579999999995 1 1 AuxInfo=1/0/N:14,12,10,11,9,13,7,6,8,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3,14.4/rA:40N4CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s5s6;s1;s1;s2;s2;s5;s8;s13;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11119.inp" -scrdir="/scratch/" chk=000179043.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 000179043 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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 R38 R39 R40 1 1 1 1 2 2 2 2 3 3 4 4 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 14 14 3 4 8 9 3 6 10 11 15 16 5 17 18 7 12 19 7 20 21 22 23 13 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 39 40 1.5285 1.5287 1.5428 1.5174 1.5665 1.5469 1.545 1.5296 1.1167 1.1167 1.5469 1.1139 1.1231 1.5379 1.5297 1.119 1.5271 1.1142 1.1097 1.1138 1.1086 1.5014 1.1195 1.117 1.1066 1.1076 1.1043 1.1001 1.0959 1.0962 1.0983 1.1027 1.096 1.0978 1.0961 1.1009 1.3313 1.0928 1.0882 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 6 6 10 1 1 1 2 2 15 1 1 1 5 5 17 4 4 4 7 7 12 2 2 2 7 7 20 5 5 5 6 6 22 1 1 1 13 13 24 1 1 1 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 5 5 5 35 35 36 8 8 14 13 13 39 1 1 1 1 1 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 14 14 14 4 8 9 8 9 9 6 10 11 10 11 11 2 15 16 15 16 16 5 17 18 17 18 18 7 12 19 12 19 19 7 20 21 20 21 21 6 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 39 40 40 113.885 109.1117 109.5636 107.7502 108.0698 108.3107 110.3406 104.8818 113.5116 107.4172 111.995 108.2435 119.6002 107.3754 108.3248 108.4089 106.6948 105.6245 113.9603 108.6859 108.6164 110.6384 108.9554 105.6351 110.1655 109.1449 110.042 110.4427 108.9425 108.0741 117.197 108.1234 109.3912 107.7358 109.4148 104.1697 114.1263 108.9848 110.5043 108.1095 110.462 104.134 113.0095 108.6822 108.563 109.7249 111.0114 105.5537 111.5786 111.4332 111.8096 107.0461 107.7904 106.9201 111.1416 113.0475 112.6438 106.0959 105.7899 107.6436 113.2715 110.4855 112.4372 105.5315 108.8313 105.7959 112.6783 112.696 111.1729 107.546 106.1293 106.1808 122.8261 115.5943 121.4951 122.7282 124.8793 112.3858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 6 6 6 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 1 1 1 17 17 17 18 18 18 4 4 4 12 12 12 19 19 19 4 4 4 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 1 1 24 24 25 25 8 8 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 2 15 16 2 15 16 2 15 16 5 17 18 5 17 18 5 17 18 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 1 15 16 1 15 16 1 15 16 7 20 21 7 20 21 7 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 12 19 7 12 19 7 12 19 6 22 23 6 22 23 6 22 23 35 36 37 35 36 37 35 36 37 5 22 23 5 22 23 5 22 23 14 38 14 38 14 38 39 40 39 40 -33.3001 -157.2397 89.1245 -153.7188 82.3415 -31.2942 87.8564 -36.0833 -149.719 -47.5846 -171.4653 74.0694 73.5954 -50.2854 -164.7507 -169.5694 66.5499 -47.9154 -57.5091 64.5415 178.8809 178.3755 -59.5739 54.7655 61.6972 -176.2522 -61.9128 -56.5154 63.0827 -177.323 68.0918 -172.3101 -52.7158 -175.4364 -55.8383 63.756 82.8102 -153.7507 -40.4117 -161.7967 -38.3575 74.9814 -43.8365 79.6027 -167.0584 -70.5519 167.5397 54.6929 175.6594 53.751 -59.0958 56.9368 -64.9716 -177.8184 -177.0986 -57.9182 64.3836 -59.6914 59.489 -178.2092 61.42 -179.3996 -57.0978 69.2179 -172.6286 -54.6816 -56.5537 61.5998 179.5468 -174.7863 -56.6329 61.3142 93.5527 -145.0241 -26.585 -143.6266 -22.2034 96.2357 -27.9136 93.5096 -148.0513 -73.8482 165.2039 51.3527 165.5049 44.557 -69.2942 46.951 -73.9969 172.152 -61.4875 60.445 179.5177 59.7673 -178.3002 -59.2276 178.8495 -59.218 59.8547 57.8771 179.3101 -67.3462 179.9861 -58.5809 54.7628 -67.3559 54.0771 167.4208 -113.2098 70.0902 125.3264 -51.3737 9.04 -167.66 -176.9992 1.9865 -0.4898 178.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8945 LenP2D= 29857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.36D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00237 0.00354 0.00378 0.00383 0.00491 0.00554 0.00581 0.00726 0.00855 0.01693 0.01983 0.02372 0.03004 0.03018 0.03161 0.03364 0.03911 0.04019 0.04245 0.04287 0.04522 0.04534 0.04697 0.04849 0.05016 0.05114 0.05269 0.05394 0.05450 0.05501 0.05556 0.05598 0.05697 0.05746 0.05754 0.05813 0.05852 0.06155 0.07225 0.07883 0.08513 0.08754 0.08989 0.09047 0.09235 0.09385 0.09557 0.12754 0.12918 0.13957 0.14060 0.14353 0.14870 0.15472 0.15802 0.15927 0.15988 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16030 0.16043 0.16115 0.16214 0.16930 0.17192 0.19617 0.21997 0.24023 0.25023 0.25310 0.27007 0.27218 0.28148 0.28287 0.28907 0.29285 0.29418 0.29656 0.30045 0.30407 0.31559 0.31630 0.31759 0.31884 0.31888 0.32052 0.32144 0.32195 0.32237 0.32643 0.32733 0.32885 0.33208 0.33378 0.33469 0.33588 0.33658 0.33734 0.33930 0.34084 0.34111 0.34155 0.34275 0.34525 0.34691 0.35197 0.35774 0.58849 RFO step: Lambda=-3.75990141D-08. 1 2 0.00045908 0.00000023 0.00000014 0.00000002 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 R38 R39 R40 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 2.94431 2.93143 2.96840 2.88420 2.94702 2.94914 2.95440 2.93127 2.08597 2.08753 2.92267 2.08821 2.08417 2.93103 2.93207 2.09942 2.91531 2.09227 2.09792 2.09079 2.09556 2.85123 2.08713 2.08560 2.07349 2.07850 2.08185 2.08605 2.09080 2.08894 2.08667 2.08719 2.09021 2.09046 2.08860 2.08481 2.56427 2.07351 2.06891 2.07407 2.00867 1.88390 1.92465 1.87093 1.88464 1.88711 1.94277 1.79802 2.01494 1.86582 1.95136 1.87703 2.12440 1.81507 1.84125 1.91303 1.87522 1.88284 2.04555 1.82616 1.86161 1.92971 1.91398 1.87838 1.95294 1.88095 1.92149 1.92757 1.90113 1.87835 2.06338 1.87435 1.88333 1.88642 1.89744 1.84758 2.02019 1.88585 1.89702 1.87605 1.93245 1.84349 2.00479 1.83716 1.84460 1.94378 1.93050 1.89655 1.90639 1.90322 1.89983 1.92491 1.91661 1.91262 1.91496 1.95322 1.94845 1.87324 1.87988 1.89110 1.98736 1.89986 1.95021 1.85915 1.89695 1.86419 1.94113 1.95431 1.92458 1.88573 1.87397 1.88116 2.14354 2.05256 2.08346 2.11590 2.13374 2.03332 -0.65418 -2.82014 1.48353 -2.74247 1.37475 -0.60477 1.48272 -0.68324 -2.66276 -0.69077 -2.83480 1.46088 1.40468 -0.73935 -2.72686 -2.84900 1.29015 -0.69735 -0.93877 1.20575 -3.07189 -3.11211 -0.96758 1.03796 1.14320 -2.99546 -0.98991 -0.99878 1.10595 -3.09136 1.20946 -2.96900 -0.88312 -3.05479 -0.95006 1.13582 1.38849 -2.77470 -0.73316 -2.90084 -0.78084 1.26069 -0.86026 1.25973 -2.98191 -1.16717 2.97801 0.99334 -3.11836 1.02681 -0.95785 1.11497 -1.02304 -3.00770 -3.03377 -0.95637 1.16674 -0.98481 1.09259 -3.06748 1.11334 -3.09244 -0.96933 1.20954 -3.00255 -0.94794 -1.03498 1.03611 3.09072 -3.07808 -1.00699 1.04762 1.49942 -2.66135 -0.61734 -2.69380 -0.57138 1.47262 -0.62527 1.49715 -2.74203 -1.28501 2.89438 0.90190 2.90282 0.79902 -1.19346 0.84348 -1.26032 3.03038 -1.04547 1.06630 -3.12239 1.09264 -3.07878 -0.98428 -3.11729 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0.00102 0.00087 0.00110 0.00094 0.00089 0.00074 -0.00020 -0.00027 -0.00005 -0.00011 -0.00017 0.00004 0.00023 -0.00021 0.00010 0.00001 -0.00006 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00010 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00005 0.00004 -0.00011 -0.00006 0.00005 -0.00001 -0.00002 -0.00004 0.00009 -0.00010 0.00005 0.00013 -0.00003 -0.00005 0.00002 0.00006 0.00004 0.00002 -0.00001 -0.00010 -0.00001 -0.00005 0.00002 0.00008 0.00002 -0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00009 0.00009 0.00001 0.00000 0.00011 -0.00002 0.00001 -0.00008 -0.00001 -0.00013 -0.00006 -0.00006 0.00010 0.00004 0.00010 0.00006 0.00007 0.00006 -0.00007 -0.00007 -0.00004 0.00009 0.00002 0.00004 -0.00007 -0.00002 -0.00008 -0.00001 -0.00001 -0.00002 0.00006 0.00001 -0.00003 -0.00005 -0.00006 0.00002 0.00005 0.00002 0.00003 0.00003 -0.00005 0.00003 0.00005 0.00001 -0.00006 -0.00010 -0.00002 -0.00011 -0.00018 -0.00010 -0.00019 -0.00006 0.00002 -0.00007 -0.00002 -0.00007 -0.00009 0.00005 0.00000 -0.00002 -0.00003 -0.00008 -0.00011 0.00016 0.00016 0.00023 0.00012 0.00012 0.00019 0.00010 0.00011 0.00017 -0.00041 -0.00042 -0.00040 -0.00040 -0.00041 -0.00039 -0.00038 -0.00039 -0.00036 0.00017 0.00013 0.00010 0.00015 0.00011 0.00008 0.00029 0.00025 0.00022 -0.00013 -0.00001 -0.00002 -0.00015 -0.00003 -0.00003 -0.00023 -0.00011 -0.00012 0.00032 0.00031 0.00026 0.00026 0.00025 0.00020 0.00026 0.00025 0.00020 -0.00064 -0.00057 -0.00062 -0.00051 -0.00044 -0.00049 -0.00052 -0.00046 -0.00051 -0.00001 -0.00001 -0.00003 0.00008 0.00008 0.00006 0.00000 0.00000 -0.00002 0.00013 0.00003 0.00000 0.00013 0.00003 0.00000 0.00019 0.00009 0.00007 0.00016 0.00014 0.00015 0.00012 0.00010 0.00011 0.00008 0.00007 0.00008 0.00001 0.00016 0.00011 -0.00006 0.00009 0.00004 -0.00005 0.00010 0.00005 0.00107 0.00094 0.00117 0.00103 0.00094 0.00081 -0.00021 -0.00025 -0.00008 -0.00011 2.94414 2.93147 2.96863 2.88400 2.94712 2.94915 2.95434 2.93125 2.08599 2.08754 2.92272 2.08823 2.08419 2.93102 2.93210 2.09941 2.91531 2.09226 2.09793 2.09081 2.09553 2.85113 2.08711 2.08561 2.07349 2.07852 2.08186 2.08605 2.09078 2.08893 2.08670 2.08719 2.09020 2.09043 2.08858 2.08479 2.56423 2.07350 2.06890 2.07406 2.00866 1.88393 1.92464 1.87098 1.88468 1.88700 1.94271 1.79807 2.01493 1.86581 1.95133 1.87712 2.12430 1.81512 1.84139 1.91300 1.87517 1.88286 2.04561 1.82621 1.86164 1.92970 1.91388 1.87837 1.95289 1.88097 1.92157 1.92758 1.90112 1.87829 2.06339 1.87435 1.88332 1.88633 1.89753 1.84760 2.02019 1.88596 1.89699 1.87606 1.93237 1.84347 2.00466 1.83711 1.84454 1.94388 1.93055 1.89665 1.90644 1.90329 1.89989 1.92483 1.91654 1.91258 1.91506 1.95324 1.94849 1.87317 1.87986 1.89103 1.98734 1.89986 1.95019 1.85921 1.89695 1.86416 1.94109 1.95425 1.92460 1.88578 1.87398 1.88120 2.14357 2.05251 2.08348 2.11595 2.13375 2.03326 -0.65428 -2.82016 1.48341 -2.74265 1.37465 -0.60496 1.48266 -0.68322 -2.66283 -0.69079 -2.83487 1.46079 1.40473 -0.73936 -2.72688 -2.84903 1.29007 -0.69746 -0.93861 1.20591 -3.07166 -3.11199 -0.96746 1.03816 1.14330 -2.99536 -0.98974 -0.99919 1.10553 -3.09175 1.20906 -2.96941 -0.88351 -3.05517 -0.95045 1.13546 1.38866 -2.77457 -0.73306 -2.90070 -0.78074 1.26077 -0.85998 1.25998 -2.98170 -1.16730 2.97799 0.99333 -3.11851 1.02678 -0.95788 1.11474 -1.02315 -3.00782 -3.03346 -0.95606 1.16699 -0.98455 1.09285 -3.06728 1.11360 -3.09219 -0.96914 1.20891 -3.00312 -0.94856 -1.03548 1.03567 3.09023 -3.07860 -1.00745 1.04711 1.49941 -2.66136 -0.61737 -2.69372 -0.57130 1.47269 -0.62527 1.49714 -2.74205 -1.28488 2.89440 0.90190 2.90295 0.79905 -1.19346 0.84367 -1.26023 3.03045 -1.04531 1.06644 -3.12223 1.09276 -3.07868 -0.98417 -3.11721 -1.00546 1.08905 1.01855 3.12779 -1.14998 -3.13280 -1.02356 0.98186 -1.13500 0.97425 2.97966 -2.00374 1.22990 2.19332 -0.85622 0.08211 -2.96743 -3.06574 0.05181 -0.01777 3.09979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.002676 0.000459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.158111e-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 R38 R39 R40 1 1 1 1 2 2 2 2 3 3 4 4 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 14 14 3 4 8 9 3 6 10 11 15 16 5 17 18 7 12 19 7 20 21 22 23 13 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 39 40 1.5581 1.5512 1.5708 1.5263 1.5595 1.5606 1.5634 1.5512 1.1039 1.1047 1.5466 1.105 1.1029 1.551 1.5516 1.111 1.5427 1.1072 1.1102 1.1064 1.1089 1.5088 1.1045 1.1037 1.0972 1.0999 1.1017 1.1039 1.1064 1.1054 1.1042 1.1045 1.1061 1.1062 1.1052 1.1032 1.357 1.0973 1.0948 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 3 3 3 6 6 10 1 1 1 2 2 15 1 1 1 5 5 17 4 4 4 7 7 12 2 2 2 7 7 20 5 5 5 6 6 22 1 1 1 13 13 24 1 1 1 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 5 5 5 35 35 36 8 8 14 13 13 39 1 1 1 1 1 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 14 14 14 4 8 9 8 9 9 6 10 11 10 11 11 2 15 16 15 16 16 5 17 18 17 18 18 7 12 19 12 19 19 7 20 21 20 21 21 6 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 39 40 40 115.0885 107.9393 110.2746 107.1966 107.9822 108.1232 111.3126 103.0188 115.4477 106.9037 111.8048 107.5458 121.719 103.9957 105.4961 109.6086 107.4422 107.8789 117.2015 104.6315 106.6625 110.5642 109.663 107.623 111.8951 107.7705 110.0933 110.4414 108.9265 107.6218 118.2229 107.3923 107.907 108.0837 108.7155 105.8588 115.7481 108.0514 108.6911 107.4897 110.7215 105.624 114.8661 105.2617 105.6878 111.3704 110.6098 108.6641 109.2278 109.0464 108.8523 110.2891 109.8135 109.5853 109.7193 111.911 111.6377 107.3285 107.7091 108.3523 113.8673 108.8541 111.7388 106.5212 108.6872 106.8102 111.2187 111.9735 110.2702 108.0445 107.3703 107.7828 122.8158 117.6029 119.3733 121.2319 122.2541 116.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 6 6 6 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 1 1 1 17 17 17 18 18 18 4 4 4 12 12 12 19 19 19 4 4 4 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 1 1 24 24 25 25 8 8 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 2 15 16 2 15 16 2 15 16 5 17 18 5 17 18 5 17 18 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 1 15 16 1 15 16 1 15 16 7 20 21 7 20 21 7 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 12 19 7 12 19 7 12 19 6 22 23 6 22 23 6 22 23 35 36 37 35 36 37 35 36 37 5 22 23 5 22 23 5 22 23 14 38 14 38 14 38 39 40 39 -37.4817 -161.582 84.9999 -157.1322 78.7675 -34.6506 84.9537 -39.1465 -152.5646 -39.5782 -162.422 83.7024 80.482 -42.3618 -156.2374 -163.2359 73.9203 -39.9553 -53.7877 69.0845 -176.0061 -178.3107 -55.4385 59.4709 65.5004 -171.6273 -56.7179 -57.2257 63.3665 -177.1216 69.2968 -170.111 -50.5991 -175.0265 -54.4343 65.0776 79.5546 -158.9784 -42.007 -166.2062 -44.7391 72.2323 -49.2896 72.1775 -170.8511 -66.874 170.6272 56.9144 -178.6691 58.8321 -54.8807 63.8831 -58.6157 -172.3284 -173.8223 -54.7961 66.8491 -56.4252 62.601 -175.7538 63.7898 -177.184 -55.5388 69.3018 -172.0335 -54.3132 -59.2998 59.3649 177.0853 -176.3611 -57.6964 60.024 85.9105 -152.4841 -35.3712 -154.3432 -32.7378 84.3751 -35.8252 85.7801 -157.1069 -73.6255 165.8356 51.675 166.3194 45.7805 -68.38 48.3277 -72.2112 173.6282 -59.9009 61.0943 -178.8996 62.6035 -176.4013 -56.3953 -178.6076 -57.6124 62.3937 58.3579 179.2001 -65.8953 -179.4928 -58.6506 56.254 -65.0276 55.8146 170.7192 -114.8674 70.4143 125.6013 -49.117 4.6507 -170.0677 -175.6421 2.9825 -1.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,10,11,9,13,7,6,8,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3,14.4/rA:40N4CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s5s6;s1;s1;s2;s2;s5;s8;s13;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674976 0.000000 1.528513 1.566457 0.000000 1.528746 3.026581 2.562361 0.000000 2.578852 3.163014 2.998597 1.546853 0.000000 3.400362 1.546920 2.555650 3.192149 2.572374 0.000000 3.400583 2.623825 3.233333 2.529431 1.537889 1.527116 0.000000 1.542802 3.927106 2.502158 2.481007 3.144290 4.420056 4.332366 0.000000 1.517445 3.413516 2.488440 2.465519 3.872280 4.496814 4.550458 2.480704 0.000000 3.893000 1.545046 2.466600 4.525112 4.585317 2.492178 3.916799 4.953650 4.450804 0.000000 3.104704 1.529631 2.589466 3.164103 3.716970 2.550520 3.113578 4.611853 3.265230 2.491317 0.000000 3.804474 4.644977 4.489821 2.506971 1.529730 3.890484 2.519631 4.074676 4.939392 6.078993 5.001158 0.000000 2.538743 4.527269 2.961239 3.845762 4.516078 5.278719 5.529673 1.501380 2.981711 5.160956 5.303287 5.542339 0.000000 3.536524 5.700027 4.154630 4.779106 5.628187 6.548210 6.729012 2.488652 3.511135 6.299750 6.294644 6.506035 1.331262 0.000000 2.145454 2.192206 1.116744 3.463051 4.093313 3.466903 4.307859 2.906927 2.516890 2.496914 2.991868 5.559756 2.815968 3.844487 0.000000 2.157905 2.169267 1.116662 3.045530 3.004040 2.601109 3.320636 2.508935 3.389262 2.786196 3.503293 4.447456 2.878203 4.192796 1.779264 0.000000 2.160800 4.123620 3.500903 1.113928 2.201875 4.269822 3.419533 2.615664 2.745025 5.604994 4.132730 2.518900 4.036523 4.735321 4.284411 3.925363 0.000000 2.166703 2.899983 2.924115 1.123097 2.186948 3.182546 2.542605 3.444974 2.591463 4.412831 2.507972 3.037907 4.672798 5.551929 3.732159 3.650956 1.782280 0.000000 2.634121 3.313095 2.828327 2.198033 1.119009 2.725097 2.175905 2.753011 4.116311 4.526338 4.244841 2.157407 3.981003 5.169631 3.878628 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5.961357 5.248082 4.468003 3.089881 2.473708 4.808659 4.887009 4.799699 5.940015 4.937729 5.040420 6.058762 1.780525 0.000000 4.144360 2.222768 2.744083 5.102940 5.385038 3.496449 4.844541 5.126825 4.416149 1.105422 2.733193 6.916477 5.030741 6.038202 2.363686 3.227868 6.076237 5.086305 5.347833 3.692980 3.712833 5.642329 5.138321 5.410651 6.059705 4.073030 4.310650 5.510811 1.784071 1.793394 0.000000 3.113642 2.238632 3.019265 2.922828 3.512126 2.875647 2.956729 4.679573 3.139585 3.513328 1.104216 4.598731 5.544980 6.508777 3.537142 3.934581 3.848761 2.140056 4.265591 3.164930 3.908596 3.961432 2.430429 5.022684 5.096170 2.328937 3.943122 3.748686 3.781784 4.408975 3.789583 0.000000 4.310018 2.175617 3.554984 4.381578 4.583170 2.799559 3.556077 5.804174 4.461681 2.703859 1.104493 5.794743 6.418021 7.470095 3.900177 4.331431 5.418357 3.797427 5.131299 2.539390 3.761879 4.340778 3.202648 6.040006 6.442449 3.638841 4.994686 5.278442 2.500791 3.745136 3.004600 1.769981 0.000000 3.452379 2.213700 2.876174 4.013743 4.742063 3.547235 4.254140 4.903984 3.143677 2.768138 1.106093 6.060736 5.286924 6.149374 2.815387 3.901933 4.918167 3.504057 5.199343 3.778375 4.362064 5.260730 4.023645 5.429761 5.486428 2.274809 3.463282 4.050762 3.150054 3.784548 2.525846 1.795937 1.774814 0.000000 4.289971 5.054899 5.070763 2.754089 2.207616 4.333540 2.831029 4.917929 5.113782 6.548628 5.204890 1.106222 6.409193 7.350516 6.078437 5.214102 2.752305 2.805271 3.099022 4.935724 4.821293 2.986395 2.680126 4.601645 4.826733 5.184785 6.142499 4.954109 6.907472 6.853131 7.258420 4.405366 5.709671 6.042056 0.000000 4.035764 5.423787 4.963834 2.774922 2.216373 4.800967 3.524263 4.061862 5.078658 6.823967 5.949656 1.105242 5.529123 6.398817 5.926298 4.832397 2.386797 3.421849 2.511132 5.649768 4.948929 3.682562 3.859846 3.532280 3.874079 5.509944 5.945673 4.855496 7.387628 6.888896 7.506631 5.322966 6.643304 6.679013 1.789616 0.000000 4.761257 5.220991 5.213791 3.475077 2.193310 4.142194 2.765223 5.091728 5.959167 6.511655 5.820356 1.103233 6.491730 7.569147 6.296431 4.988401 3.617685 3.916057 2.515958 4.755051 4.237506 2.403597 3.194227 4.412188 5.221200 6.162027 6.856423 5.987797 6.844074 6.550162 7.382207 5.292218 6.255983 6.752385 1.780325 1.784230 0.000000 3.036085 4.311383 2.836631 4.395427 4.910063 5.118605 5.657624 2.239337 3.689865 4.543705 5.358430 6.149156 1.097257 2.122715 2.488986 2.491440 4.679276 5.170031 4.305901 6.093445 4.820661 6.429045 6.341495 2.559100 3.127114 4.491773 3.209737 4.328158 5.634336 4.175992 4.490916 5.714971 6.297782 5.269028 6.877712 6.050848 6.763828 0.000000 4.556648 6.398375 4.892755 5.893230 6.774440 7.374416 7.736507 3.517353 4.518678 6.677437 7.102095 7.788562 2.140222 1.094822 4.320534 4.840645 5.806236 6.579443 6.303986 8.358541 7.211944 8.583063 8.263941 4.182016 3.725731 5.459510 3.704244 4.764863 7.779092 6.454598 6.354977 7.319088 8.125746 6.746789 8.405359 7.439814 8.553592 2.462960 0.000000 3.872324 6.287618 4.782409 4.913141 5.986219 7.147557 7.151882 2.781783 3.685429 6.982376 6.791149 6.751576 2.153038 1.097553 4.491257 4.895485 4.540403 5.571544 5.710608 8.186926 7.161015 8.021969 7.543095 3.609773 2.439880 4.742858 3.165434 3.525051 8.060017 6.942584 6.790295 6.722889 7.884881 6.532090 7.243503 6.271628 7.633651 3.115154 1.864298 0.000000 0.7882598 0.5311135 0.3915806 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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8916 LenP2D= 29639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.42D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -564.314938104454 -564.398866595235 -0.083928490781 -564.641659944124 -0.242793348889 -564.656673535133 -0.015013591009 -564.662107683668 -0.005434148535 -564.663170579301 -0.001062895633 -564.663201001520 -0.000030422219 -564.663204946011 -0.000003944491 -564.663487038932 -0.000282092921 -564.663487740894 -0.000000701962 -564.663487728653 0.000000012240 -564.663487775155 -0.000000046501 -564.663487778728 -0.000000003574 -564.663487779202 -0.000000000473 -564.663487779236 -0.000000000034 -564.663487779237 -0.000000000001 -564.663487779 16 5.618400843292e+02 -3.352334322568e+03 1.195494616108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 402653184 MDV= 230869003 LenX= 230869003 LenY= 230831698 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02392871e+00 -9.18260699e-02 -4.92023943e-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 38 39 40 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005383934 -0.003871783 -0.011528776 0.005381109 -0.001392398 0.004338933 -0.003877721 0.018331946 0.015696506 -0.012064103 -0.010419670 -0.010138905 0.001363043 0.000041065 0.000080189 -0.013932883 0.005304092 0.004338117 -0.010669283 -0.004320862 0.006287597 0.008155403 -0.017396561 0.010139100 0.008938626 0.011355989 -0.017180380 -0.002311731 0.005935864 0.000591610 -0.010101147 0.003565399 -0.008231588 -0.002584740 -0.009086847 0.004305954 -0.021165608 0.000123153 0.006497739 0.027529342 0.004311963 -0.003554520 -0.002029234 -0.008910392 -0.003057745 0.000784566 -0.002121389 -0.007877790 0.003600574 0.006781718 0.005247514 0.012176013 -0.006285623 0.010663679 -0.003574653 -0.001039497 -0.004545294 0.003662436 -0.000390799 -0.001432465 0.002741275 -0.000026771 -0.000435254 0.003844270 0.001891716 -0.001010111 0.002364492 -0.001211926 -0.001084508 -0.000962792 0.006412125 -0.008635366 -0.004032405 0.008905800 -0.000606029 -0.000201331 -0.005471330 0.006512926 -0.004141240 -0.003801093 0.004679552 -0.002890770 -0.003480891 0.004883637 -0.003866502 -0.001988050 -0.001023568 0.002541798 -0.002073128 0.006523446 0.005538713 0.002629349 -0.003647967 -0.001783104 0.003584890 -0.003006764 -0.001829312 0.000909434 0.002106888 0.003758511 0.004090235 -0.002315507 -0.001923914 0.001139903 -0.005567242 0.006224372 -0.002548419 -0.000693283 -0.001744656 0.001055546 0.002252726 0.002870561 0.003103461 0.002450063 0.001194820 0.005274732 0.004636103 -0.002366731 -0.008910949 -0.006659218 0.027529342 0.006884585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.676373343915 -564.676386411614 -0.000013067699 -564.676386390466 0.000000021148 -564.676386451592 -0.000000061127 -564.676386463861 -0.000000012269 -564.676386465050 -0.000000001188 -564.676386465075 -0.000000000025 -564.676386465085 -0.000000000011 -564.676386465 8 5.614965748244e+02 -3.325416177405e+03 1.182333788612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 402653184 MDV= 230869003 LenX= 230869003 LenY= 230831698 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 V V V V V -14.264132 -10.100271 -10.088546 -10.087686 -10.083297 -10.055870 -10.052687 -10.045945 -10.040215 -10.014807 -10.014722 -10.011649 -10.005133 -10.004929 -1.061025 -0.889547 -0.873765 -0.863858 -0.810895 -0.790193 -0.785971 -0.767886 -0.743942 -0.711136 -0.695882 -0.656679 -0.644800 -0.622825 -0.612976 -0.604123 -0.583902 -0.564321 -0.551182 -0.532561 -0.527589 -0.517484 -0.516081 -0.509517 -0.506005 -0.500045 -0.490056 -0.486317 -0.477412 -0.466986 -0.457010 -0.453098 -0.450318 -0.439956 -0.432157 -0.426947 -0.422720 -0.404298 -0.400587 -0.396593 -0.380091 -0.184501 -0.105724 -0.082719 -0.076309 -0.071332 -0.066406 -0.055090 -0.051488 -0.044121 -0.033631 -0.019684 -0.018765 -0.012476 -0.003140 -0.000036 0.006045 0.010747 0.013385 0.018463 0.023501 0.027374 0.031521 0.036102 0.040628 0.052185 0.054557 0.060178 0.061207 0.069154 0.070729 0.079179 0.086049 0.088514 0.091854 0.099098 0.102363 0.117341 0.119826 0.123292 0.135458 0.141190 0.145751 0.155011 0.167823 0.171586 0.176443 0.183036 0.189713 0.197840 0.205661 0.217400 0.218419 0.226163 0.227991 0.238587 0.244270 0.250862 0.259109 0.267341 0.271149 0.289148 0.296116 0.305131 0.320747 0.334627 0.338910 0.341022 0.353711 0.365066 0.378000 0.404759 0.408842 0.413714 0.440803 0.447594 0.473714 0.495615 0.535808 0.550220 0.582955 0.607409 0.648770 0.683507 0.702706 0.714504 0.762626 0.783567 0.794348 0.810374 0.827127 0.841710 0.858125 0.861505 0.867133 0.893242 0.912112 0.931686 0.941772 0.948927 0.962390 0.971684 0.988235 0.995758 1.000265 1.032262 1.037403 1.049078 1.053784 1.060681 1.068295 1.079863 1.104193 1.121468 1.134186 1.175866 1.194291 1.206071 1.230595 1.252866 1.268095 1.344994 1.378831 1.488201 22.267443 22.341083 22.404062 22.413345 22.453641 22.482022 22.489612 22.519646 22.528256 22.543681 22.547756 22.578765 22.582371 31.337951 22.049798 15.956857 15.956653 15.956828 15.955120 15.960401 15.956106 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15954 0.83071 0.83033 0.80584 0.98752 0.98930 0.98389 0.19607 0.17918 0.14252 1.17440 0.81397 0.72422 0.50218 0.82017 0.86654 0.86902 -0.00825 -0.03171 -0.03997 1.17443 0.81396 0.73569 0.68505 0.91878 0.79885 0.88082 0.12740 0.08391 0.17041 1.17442 0.81398 0.73771 0.67025 0.86758 0.80480 0.93071 0.12917 0.09637 0.15355 1.17433 0.81412 0.72461 0.55294 0.85890 0.88001 0.87512 0.04545 -0.00330 0.09660 1.17430 0.81414 0.72105 0.65583 0.89806 0.86612 0.89306 0.18014 0.07413 0.17238 1.17428 0.81416 0.72132 0.64936 0.87259 0.86633 0.92412 0.12627 0.08168 0.21393 1.17440 0.81400 0.73882 0.67382 0.82412 0.89366 0.89492 0.12223 0.12101 0.19571 1.17428 0.81413 0.73570 0.72965 0.94920 0.95572 0.77202 0.19577 0.19655 0.08258 1.17426 0.81422 0.72279 0.73070 0.93525 0.85727 0.91108 0.24297 0.12803 0.19289 1.17423 0.81427 0.72104 0.73053 0.93000 0.91987 0.86314 0.24972 0.21971 0.13275 1.17424 0.81429 0.72253 0.72752 0.92821 0.84770 0.93349 0.22966 0.11510 0.22571 1.17441 0.81418 0.75548 0.44641 0.90507 0.85032 0.84452 -0.03853 0.12678 0.15866 1.17451 0.81418 0.76400 0.61940 0.93072 0.85289 0.80372 0.11272 0.23918 0.22457 0.51346 0.22747 0.51435 0.23186 0.51359 0.23382 0.51345 0.23554 0.51518 0.28090 0.51199 0.25565 0.51310 0.27814 0.51186 0.25405 0.51321 0.27225 0.51025 0.20965 0.51176 0.23170 0.51033 0.19518 0.50637 0.21809 0.50903 0.23167 0.50777 0.24946 0.50969 0.26815 0.50979 0.26594 0.51493 0.27461 0.50769 0.23841 0.51000 0.27108 0.50829 0.26474 0.51006 0.26748 0.50822 0.24545 0.51342 0.23289 0.50863 0.23490 0.51040 0.25405 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 38 39 40 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.104901 0.309439 -0.389308 -0.378544 -0.018783 -0.449222 -0.444044 -0.452681 -0.605594 -0.709472 -0.755280 -0.718448 -0.037305 -0.535895 0.259063 0.253794 0.252591 0.251016 0.203925 0.232361 0.208755 0.234081 0.214540 0.280099 0.256539 0.294485 0.275549 0.259295 0.242770 0.222161 0.224274 0.210459 0.253896 0.218916 0.226963 0.222459 0.246332 0.253690 0.256472 0.235553 1.00000 1.05523968e+00 -1.66905876e-01 -4.56605958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6822 -0.4242 -1.1606 2.9531 -62.8621 -74.5188 -79.9212 -0.2926 -2.0892 1.4153 9.5719 -2.0847 -7.4872 -0.2926 -2.0892 1.4153 62.7904 -6.8225 -2.9749 -5.4879 5.0755 1.2334 5.0375 0.3683 1.3592 7.6575 -1886.4249 -1418.9555 -518.6464 23.3870 -5.9517 -0.7366 -4.1220 -15.1311 5.4536 -576.4984 -462.4026 -326.8326 22.9037 -7.3148 10.7324 0 -564.6763865 4.857E-9 1.718E-5 7.1165037,-1.5499401,-5.5665636,-0.2175745,-1.5532397,1.0522409 C01 [X(C13H26N1)] 1.1096242 -0.1802976 -0.4168774 @ -0.000047143 0.000076718 -0.000051206 -0.000010460 0.000029314 -0.000012582 0.000047172 -0.000049204 -0.000012087 0.000000071 0.000013767 -0.000000729 0.000001657 0.000004405 -0.000007543 0.000001981 -0.000004619 0.000001218 -0.000002742 -0.000005105 -0.000003293 0.000072360 -0.000017274 0.000050546 -0.000022790 -0.000023493 0.000065032 -0.000001999 -0.000018239 -0.000008091 -0.000002579 -0.000003592 0.000002230 -0.000008428 -0.000024353 0.000001381 0.000003554 -0.000014663 -0.000019194 -0.000023951 0.000009129 -0.000001958 -0.000000302 0.000004711 -0.000000994 -0.000006655 0.000004329 0.000006518 -0.000000436 -0.000009124 -0.000002381 -0.000010372 -0.000000450 -0.000002713 -0.000005295 -0.000006195 0.000001141 0.000002730 -0.000005598 -0.000005137 0.000001925 0.000006668 0.000000394 -0.000010176 0.000003731 -0.000000807 0.000004974 0.000004819 0.000007788 -0.000011735 0.000009888 -0.000007833 0.000002699 -0.000000919 -0.000004071 0.000008043 -0.000001076 -0.000005573 0.000005550 0.000006810 -0.000005177 0.000002869 0.000002033 -0.000006692 0.000006808 0.000006025 0.000007893 -0.000001531 0.000007450 -0.000007892 -0.000003329 -0.000000587 0.000009260 0.000009080 -0.000012464 -0.000003392 0.000003356 0.000002319 0.000000221 -0.000004100 0.000000826 0.000003338 0.000002896 0.000006468 0.000007059 -0.000004479 0.000009932 0.000000812 0.000001924 0.000004191 -0.000006104 0.000000341 -0.000013252 0.000006010 -0.000002003 -0.000005563 -0.000007250 0.000000515 0.000002238 0.000011859 170.14579999999995 AuxInfo=1/0/N:14,12,10,11,9,13,7,6,8,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3,14.4/rA:40N4CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s5s6;s1;s1;s2;s2;s5;s8;s13;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000179043 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H26N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.14579999999995 1 1 AuxInfo=1/0/N:14,12,10,11,9,13,7,6,8,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3,14.4/rA:40N4CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s5s6;s1;s1;s2;s2;s5;s8;s13;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11786.inp" -scrdir="/scratch/" chk=000179043-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 000179043 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000089 0.000020 0.005026 0.001167 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.655822e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.9094422035 192 440 192 55 55 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 40 40 40 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 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,10,11,9,13,7,6,8,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3,14.4/rA:40N4CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s5s6;s1;s1;s2;s2;s5;s8;s13;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722965 0.000000 1.558063 1.559498 0.000000 1.551245 3.160904 2.623656 0.000000 2.644200 3.249033 3.067744 1.546612 0.000000 3.442353 1.560617 2.576180 3.270241 2.620043 0.000000 3.423987 2.663197 3.251086 2.566480 1.551034 1.542718 0.000000 1.570811 3.979492 2.530349 2.512895 3.297589 4.515855 4.442642 0.000000 1.526255 3.453287 2.530822 2.489511 3.908123 4.512258 4.530658 2.507670 0.000000 3.931332 1.563402 2.444327 4.649536 4.645467 2.509701 3.960371 4.937510 4.536236 0.000000 3.251135 1.551160 2.630017 3.473550 3.922327 2.576818 3.227111 4.764049 3.367059 2.512469 0.000000 3.892496 4.744321 4.583775 2.502843 1.551584 3.950339 2.548351 4.287799 4.981239 6.158687 5.219517 0.000000 2.595601 4.538659 2.980554 3.901506 4.657634 5.342542 5.616354 1.508805 3.084421 5.081791 5.388539 5.753240 0.000000 3.624360 5.740085 4.201958 4.875751 5.808423 6.640719 6.850964 2.517324 3.650722 6.247001 6.409662 6.763602 1.356952 0.000000 2.116115 2.192244 1.103850 3.484322 4.138061 3.500460 4.317720 2.843903 2.521770 2.521792 2.982138 5.625226 2.754241 3.803712 0.000000 2.137183 2.164509 1.104674 3.025083 3.037718 2.643544 3.341007 2.492158 3.400374 2.735197 3.539231 4.518463 2.862976 4.204213 1.785361 0.000000 2.119780 4.234452 3.495143 1.105034 2.194026 4.334536 3.484524 2.507983 2.772725 5.687439 4.487548 2.545944 3.971303 4.727309 4.228824 3.800890 0.000000 2.145661 3.150455 3.028503 1.102896 2.180897 3.362671 2.637541 3.421702 2.518264 4.695218 2.956755 2.958745 4.688782 5.585461 3.796773 3.690764 1.781974 0.000000 2.756873 3.418087 2.958378 2.192451 1.110964 2.785301 2.181231 2.965262 4.226577 4.580902 4.447183 2.164561 4.187266 5.405876 3.994618 2.537903 2.704305 3.074236 0.000000 4.447860 2.166645 3.507102 4.218445 3.543252 1.107183 2.160145 5.600839 5.361545 2.687449 2.774043 4.696895 6.376021 7.663388 4.296459 3.638956 5.289832 4.110343 3.798736 0.000000 3.773040 2.175646 2.765128 3.767247 2.904465 1.110171 2.170611 4.508632 5.034144 2.662465 3.513802 4.207929 5.201835 6.550581 3.649690 2.376787 4.742586 4.130349 2.634061 1.769213 0.000000 4.424749 3.568656 4.200020 3.492463 2.166411 2.151752 1.106399 5.264917 5.605717 4.658142 4.196281 2.649539 6.445862 7.707686 5.274948 4.088167 4.270784 3.627159 2.572355 2.447284 2.439597 0.000000 3.752643 2.991176 3.757401 2.731163 2.176649 2.195519 1.108923 4.979029 4.544221 4.366618 2.985230 2.843578 6.195547 7.344192 4.737425 4.117126 3.602472 2.347861 3.088714 2.482622 3.095804 1.764851 0.000000 2.144910 4.075624 2.772583 2.631164 2.863406 4.247022 4.087961 1.104463 3.428678 5.016703 5.091658 3.777562 2.170437 3.275482 3.339743 2.332424 2.677143 3.692628 2.225083 5.353372 4.039042 4.731047 4.810431 0.000000 2.150125 4.816368 3.462235 2.672876 3.657924 5.305293 4.971898 1.103654 2.652507 5.904676 5.377393 4.313935 2.160288 2.636339 3.757920 3.550901 2.204464 3.513974 3.505995 6.379832 5.402248 5.780872 5.368342 1.793895 0.000000 2.153236 3.146260 2.731823 2.787455 4.116434 4.294041 4.387631 3.468462 1.097245 4.235367 2.602275 5.217316 4.048906 4.667503 2.737727 3.774381 3.293754 2.389359 4.617495 4.968121 5.007235 5.492036 4.191319 4.267130 3.682885 0.000000 2.152873 3.883652 2.781311 3.445186 4.763119 5.120559 5.373201 2.671899 1.099893 4.644206 3.921923 5.913976 2.658730 3.000315 2.332047 3.569069 3.685589 3.591800 4.891511 5.964446 5.511144 6.438194 5.488409 3.703434 2.914675 1.802965 0.000000 2.151690 4.396069 3.483305 2.624142 4.158921 5.269906 4.997971 2.761316 1.101669 5.587848 4.214367 4.928803 3.503866 3.813975 3.576384 4.235658 2.471748 2.629711 4.565656 6.138427 5.810255 6.027372 4.920473 3.690789 2.440401 1.799192 1.798831 0.000000 4.840666 2.197142 3.429159 5.338437 5.172946 2.702523 4.186013 5.939637 5.413515 1.103892 2.772447 6.601874 6.171065 7.345014 3.594880 3.698604 6.422177 5.246955 5.204435 2.407742 2.941476 4.730518 4.477593 5.956323 6.878166 4.962247 5.607236 6.435171 0.000000 4.192722 2.226955 2.642290 4.979958 4.790222 2.788857 4.250738 4.886318 5.023751 1.106404 3.499486 6.297705 4.892222 6.103906 2.728513 2.477906 5.961356 5.248081 4.468003 3.089880 2.473708 4.808658 4.887009 4.799699 5.940015 4.937729 5.040420 6.058762 1.780525 0.000000 4.144359 2.222768 2.744083 5.102941 5.385037 3.496450 4.844542 5.126825 4.416149 1.105422 2.733193 6.916477 5.030741 6.038202 2.363686 3.227868 6.076237 5.086305 5.347833 3.692981 3.712833 5.642329 5.138321 5.410652 6.059704 4.073031 4.310650 5.510811 1.784071 1.793394 0.000000 3.113642 2.238632 3.019265 2.922828 3.512125 2.875648 2.956729 4.679573 3.139585 3.513328 1.104216 4.598730 5.544979 6.508776 3.537142 3.934581 3.848760 2.140055 4.265591 3.164930 3.908596 3.961433 2.430428 5.022684 5.096169 2.328936 3.943121 3.748686 3.781784 4.408975 3.789584 0.000000 4.310018 2.175616 3.554984 4.381578 4.583170 2.799559 3.556077 5.804174 4.461681 2.703859 1.104494 5.794743 6.418021 7.470094 3.900176 4.331431 5.418356 3.797427 5.131300 2.539390 3.761879 4.340779 3.202647 6.040007 6.442449 3.638841 4.994686 5.278443 2.500790 3.745135 3.004600 1.769982 0.000000 3.452379 2.213700 2.876174 4.013743 4.742062 3.547236 4.254141 4.903984 3.143676 2.768138 1.106093 6.060736 5.286924 6.149373 2.815386 3.901934 4.918167 3.504057 5.199344 3.778375 4.362064 5.260731 4.023646 5.429762 5.486428 2.274809 3.463282 4.050762 3.150054 3.784548 2.525846 1.795937 1.774815 0.000000 4.289971 5.054899 5.070763 2.754089 2.207616 4.333540 2.831029 4.917929 5.113782 6.548628 5.204889 1.106223 6.409193 7.350516 6.078437 5.214102 2.752306 2.805271 3.099022 4.935725 4.821293 2.986395 2.680126 4.601646 4.826733 5.184785 6.142499 4.954109 6.907473 6.853130 7.258420 4.405366 5.709671 6.042056 0.000000 4.035764 5.423788 4.963834 2.774922 2.216374 4.800967 3.524263 4.061862 5.078659 6.823967 5.949655 1.105242 5.529123 6.398818 5.926299 4.832397 2.386798 3.421850 2.511132 5.649768 4.948929 3.682562 3.859846 3.532280 3.874080 5.509944 5.945673 4.855497 7.387628 6.888896 7.506632 5.322966 6.643305 6.679013 1.789617 0.000000 4.761257 5.220991 5.213791 3.475077 2.193310 4.142194 2.765222 5.091728 5.959167 6.511655 5.820355 1.103234 6.491730 7.569146 6.296431 4.988400 3.617685 3.916057 2.515958 4.755051 4.237506 2.403596 3.194227 4.412188 5.221200 6.162027 6.856422 5.987798 6.844074 6.550162 7.382207 5.292217 6.255983 6.752386 1.780325 1.784230 0.000000 3.036086 4.311383 2.836631 4.395428 4.910063 5.118606 5.657625 2.239337 3.689865 4.543705 5.358430 6.149155 1.097257 2.122714 2.488987 2.491440 4.679276 5.170031 4.305902 6.093445 4.820661 6.429045 6.341496 2.559100 3.127114 4.491774 3.209737 4.328158 5.634337 4.175993 4.490916 5.714971 6.297782 5.269028 6.877712 6.050849 6.763828 0.000000 4.556648 6.398374 4.892754 5.893230 6.774440 7.374417 7.736507 3.517353 4.518677 6.677436 7.102095 7.788561 2.140223 1.094822 4.320534 4.840645 5.806236 6.579442 6.303986 8.358540 7.211944 8.583063 8.263941 4.182015 3.725731 5.459510 3.704244 4.764862 7.779091 6.454598 6.354977 7.319087 8.125746 6.746789 8.405359 7.439814 8.553592 2.462960 0.000000 3.872324 6.287618 4.782409 4.913141 5.986218 7.147557 7.151881 2.781783 3.685429 6.982376 6.791149 6.751575 2.153038 1.097553 4.491257 4.895484 4.540402 5.571544 5.710608 8.186925 7.161015 8.021968 7.543095 3.609772 2.439879 4.742858 3.165434 3.525050 8.060016 6.942584 6.790295 6.722888 7.884881 6.532090 7.243502 6.271628 7.633650 3.115153 1.864298 0.000000 C13H26N(1+) 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 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,10,11,9,13,7,6,8,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3,14.4/rA:40N4CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s5s6;s1;s1;s2;s2;s5;s8;s13;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7882598 0.5311135 0.3915807 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= 9316 NPrTT= 45522 LenC2= 8916 LenP2D= 29639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.42D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -564.336466952011 -564.409347573038 -0.072880621027 -564.648406739038 -0.239059166000 -564.668916951581 -0.020510212543 -564.674788157289 -0.005871205708 -564.676329013993 -0.001540856704 -564.676373827175 -0.000044813181 -564.676378075792 -0.000004248617 -564.676384380785 -0.000006304993 -564.676385581823 -0.000001201038 -564.676385539524 0.000000042299 -564.676385661108 -0.000000121584 -564.676385662268 -0.000000001160 -564.676385662649 -0.000000000381 -564.676385662689 -0.000000000040 -564.676385662692 -0.000000000003 -564.676385663 16 5.614965731245e+02 -3.325416194919e+03 1.182333793928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 402653184 MDV= 230868675 LenX= 230868675 LenY= 230831370 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= 18528 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258554. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.54D-15 1.00D-09 XBig12= 1.75D+02 8.09D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.54D-15 1.00D-09 XBig12= 2.40D+01 1.61D+00. 120 vectors produced by pass 2 Test12= 7.54D-15 1.00D-09 XBig12= 6.58D-02 2.80D-02. 120 vectors produced by pass 3 Test12= 7.54D-15 1.00D-09 XBig12= 8.03D-06 3.46D-04. 41 vectors produced by pass 4 Test12= 7.54D-15 1.00D-09 XBig12= 3.99D-10 1.90D-06. 3 vectors produced by pass 5 Test12= 7.54D-15 1.00D-09 XBig12= 7.65D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 524 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.837 -1.820 141.131 3.648 3.227 117.823 259.901 -1.838 212.361 10.066 6.200 205.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2710.300S Sun Oct 8 09:43:43 2017 -14.26413 -10.10027 -10.08855 -10.08769 -10.08330 -10.05587 -10.05269 -10.04595 -10.04022 -10.01481 -10.01472 -10.01165 -10.00513 -10.00493 -1.06103 -0.88955 -0.87377 -0.86386 -0.81090 -0.79019 -0.78597 -0.76789 -0.74394 -0.71114 -0.69588 -0.65668 -0.64480 -0.62282 -0.61298 -0.60412 -0.58390 -0.56432 -0.55118 -0.53256 -0.52759 -0.51748 -0.51608 -0.50952 -0.50601 -0.50004 -0.49006 -0.48632 -0.47741 -0.46699 -0.45701 -0.45310 -0.45032 -0.43996 -0.43216 -0.42695 -0.42272 -0.40430 -0.40059 -0.39659 -0.38009 -0.18450 -0.10572 -0.08272 -0.07631 -0.07133 -0.06641 -0.05509 -0.05149 -0.04412 -0.03363 -0.01968 -0.01876 -0.01248 -0.00314 -0.00004 0.00605 0.01075 0.01338 0.01846 0.02350 0.02737 0.03152 0.03610 0.04063 0.05219 0.05456 0.06018 0.06121 0.06915 0.07073 0.07918 0.08605 0.08851 0.09185 0.09910 0.10236 0.11734 0.11983 0.12329 0.13546 0.14119 0.14575 0.15501 0.16782 0.17159 0.17644 0.18304 0.18971 0.19784 0.20566 0.21740 0.21842 0.22616 0.22799 0.23859 0.24427 0.25086 0.25911 0.26734 0.27115 0.28915 0.29612 0.30513 0.32075 0.33463 0.33891 0.34102 0.35371 0.36507 0.37800 0.40476 0.40884 0.41371 0.44080 0.44759 0.47371 0.49561 0.53581 0.55022 0.58295 0.60741 0.64877 0.68351 0.70271 0.71450 0.76263 0.78357 0.79435 0.81037 0.82713 0.84171 0.85812 0.86150 0.86713 0.89324 0.91211 0.93169 0.94177 0.94893 0.96239 0.97168 0.98823 0.99576 1.00026 1.03226 1.03740 1.04908 1.05378 1.06068 1.06830 1.07986 1.10419 1.12147 1.13419 1.17587 1.19429 1.20607 1.23060 1.25287 1.26809 1.34499 1.37883 1.48820 22.26744 22.34108 22.40406 22.41334 22.45364 22.48202 22.48961 22.51965 22.52826 22.54368 22.54776 22.57876 22.58237 31.33795 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 38 39 40 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.104902 0.309449 -0.389305 -0.378527 -0.018796 -0.449225 -0.444051 -0.452697 -0.605596 -0.709472 -0.755271 -0.718446 -0.037297 -0.535896 0.259060 0.253793 0.252590 0.251010 0.203929 0.232362 0.208755 0.234083 0.214542 0.280103 0.256541 0.294485 0.275549 0.259296 0.242770 0.222161 0.224274 0.210456 0.253893 0.218914 0.226965 0.222459 0.246332 0.253689 0.256472 0.235551 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.104902 0.309449 0.123548 0.125073 0.185132 -0.008108 0.004574 0.083947 0.223734 -0.020267 -0.072009 -0.022690 0.216392 -0.043872 1.00000 1.11090192e+00 1.76328640e-01 4.15213880e-01 1.65836861e+02 -1.81999621e+00 1.41131038e+02 3.64835783e+00 3.22690434e+00 1.17822949e+02 -12.7485 -11.2006 -0.0005 -0.0005 -0.0002 18.8034 66.0472 83.3904 92.1467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.0409 83.3271 92.1399 122.7194 153.7049 194.6674 206.0309 217.7614 231.3316 248.5726 250.3513 264.6268 284.1722 302.2167 307.6998 319.7848 357.9729 378.2510 386.4346 408.5049 422.1557 437.0753 467.2288 500.8356 519.8530 563.4117 642.1860 719.6289 758.5009 792.8562 824.7474 852.1286 879.7388 892.3320 914.1707 916.5646 932.6731 937.8876 950.4806 960.8698 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