Gaussian 09 GINC-KIMIK2072 CBGUSER 000182581 EM64L-G09RevD.01 16-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 224.17329999999987 0 1 AuxInfo=1/0/N:7,10,18,16,5,6,8,9,15,13,4,11,17,12,14,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:38ONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s10;s11;s3s11;s3s12;s12;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s3;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20052.inp" -scrdir="/scratch/" chk=000182581.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 000182581 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 17 38 8 9 32 13 14 34 5 6 7 19 8 20 21 9 22 23 10 24 25 26 27 28 29 11 30 31 12 13 14 15 33 16 17 35 18 36 18 37 1.3802 0.9866 1.4961 1.4961 1.0265 1.4055 1.4066 0.999 1.5415 1.5426 1.5396 1.1168 1.537 1.1081 1.1043 1.5371 1.104 1.1084 1.5377 1.1075 1.1074 1.1114 1.1123 1.1124 1.1114 1.4858 1.1089 1.1112 1.442 1.3909 1.4377 1.4087 1.0755 1.4119 1.3858 1.0832 1.3786 1.0864 1.4269 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 9 13 13 14 5 5 5 6 6 7 4 4 4 8 8 20 4 4 4 9 9 22 4 4 4 10 10 24 2 2 2 5 5 26 2 2 2 6 6 28 7 7 7 11 11 30 10 10 12 11 11 14 3 3 11 3 3 12 12 12 17 14 14 18 1 1 15 16 16 17 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 38 9 32 32 14 34 34 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 15 15 11 33 33 12 16 16 17 35 35 18 36 36 15 18 18 17 37 37 111.8473 112.0255 109.0445 109.0298 108.3702 125.9476 125.6822 108.9026 111.5242 108.7545 110.2024 108.5934 108.8052 110.9643 109.6193 110.5693 109.2457 109.8375 106.4951 110.9591 110.6589 109.6626 109.739 109.2206 106.49 112.3431 110.3566 109.8451 109.6494 109.1609 105.2358 110.1997 112.9161 107.1048 109.7908 109.6568 107.0558 110.3011 107.088 112.8949 109.6105 109.7543 107.0712 111.1719 109.9407 109.9492 110.5427 109.5321 105.5535 125.8634 126.765 107.3713 107.0948 133.4503 119.4549 109.6339 121.5585 128.8075 107.5295 130.2425 122.228 116.915 120.2642 122.8208 117.7897 120.7704 121.4399 122.732 113.3148 123.9532 119.6592 122.0874 118.2533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 9 9 9 32 32 32 8 8 8 32 32 32 14 14 34 34 13 13 34 34 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 30 30 31 31 10 10 13 13 10 10 12 12 11 11 15 15 11 11 14 14 3 3 12 12 12 12 35 35 14 14 36 36 1 1 15 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 15 18 5 26 27 5 26 27 6 28 29 6 28 29 11 33 11 33 12 16 12 16 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 14 15 14 15 3 33 3 33 3 16 3 16 17 35 17 35 18 36 18 36 1 18 1 18 17 37 17 37 16 37 16 37 -0.4193 179.5806 58.0593 -65.1178 177.2842 178.8393 55.6622 -61.9357 -57.9711 -177.1869 65.2189 -178.7597 62.0245 -55.5696 -0.1262 179.9207 179.8298 -0.1234 0.0305 -179.9594 -179.9255 0.0845 56.498 -64.2538 178.6345 178.3306 57.5787 -59.5329 -61.6787 177.5695 60.4579 -56.3489 -178.4183 64.3968 -178.9804 58.9502 -58.2348 61.9292 -60.1402 -177.3251 70.6609 -52.0414 -167.63 -168.2612 69.0365 -46.5521 -49.3 -172.0024 72.4091 -57.4056 67.5778 -175.0648 63.5668 -171.4498 -54.0924 -179.9672 -54.9838 62.3736 57.1517 174.8228 -67.8498 179.7557 -62.5732 54.7542 -63.8549 53.8162 171.1436 -179.1653 58.0951 -57.6986 -56.065 -178.8046 65.4017 58.7363 -64.0033 -179.797 76.9526 -102.8352 -160.6554 19.5568 -44.7575 135.4546 -179.969 0.0218 -0.1471 179.8437 179.9891 -0.0621 0.1692 -179.882 0.0714 -179.9377 -179.921 0.0699 179.9757 -0.1092 -0.0343 179.8808 179.942 -0.0427 -0.0467 179.9686 179.9787 -0.0211 0.066 -179.9338 -0.0089 -179.9832 179.9757 0.0014 -179.9555 0.0198 0.0443 -179.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9647 LenP2D= 31216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.36D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00338 0.00473 0.00508 0.00630 0.00742 0.01239 0.01456 0.01615 0.01713 0.01741 0.01768 0.01935 0.01954 0.01963 0.02000 0.02053 0.02120 0.02133 0.02152 0.02204 0.02796 0.03478 0.03715 0.04042 0.04244 0.04284 0.04510 0.04662 0.04810 0.04832 0.05039 0.05452 0.05572 0.05902 0.06142 0.06903 0.08051 0.08062 0.08344 0.08580 0.08631 0.08723 0.09015 0.09651 0.11925 0.12161 0.12406 0.13025 0.14363 0.15074 0.15885 0.15991 0.15998 0.16001 0.16036 0.16348 0.17784 0.20684 0.22153 0.22442 0.22915 0.23652 0.24011 0.24488 0.24627 0.24730 0.25001 0.26010 0.27524 0.27851 0.28000 0.28664 0.29409 0.30081 0.31942 0.32012 0.32067 0.32357 0.32418 0.32455 0.32640 0.32730 0.32783 0.32812 0.32941 0.32990 0.33241 0.33354 0.34522 0.35021 0.35238 0.35298 0.35831 0.36632 0.37402 0.40290 0.41434 0.42668 0.42820 0.43338 0.43518 0.46174 0.46911 0.48102 0.48371 0.49726 0.50380 RFO step: Lambda=-1.93748495D-07. 1 2 3 0.00147475 0.00000110 0.00000000 0.00000063 0.00000034 0.00000034 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 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 2.67356 1.86887 2.79429 2.79645 1.94203 2.65124 2.64891 1.92146 2.93348 2.93134 2.92728 2.10596 2.91695 2.09514 2.09176 2.91698 2.09403 2.09389 2.93957 2.09573 2.09554 2.12034 2.09008 2.08994 2.12011 2.85291 2.09389 2.09480 2.74770 2.63909 2.71954 2.68775 2.05774 2.66956 2.66103 2.07456 2.65771 2.07026 2.69391 2.06689 1.92641 1.96856 1.96519 1.96471 1.90206 2.19098 2.19007 1.90743 1.96724 1.88088 1.93591 1.88076 1.88875 1.94373 1.90152 1.93540 1.89529 1.90315 1.88334 1.94638 1.92031 1.90632 1.91348 1.89638 1.87958 1.99473 1.90533 1.90804 1.90997 1.88868 1.85166 1.91478 1.96226 1.89802 1.89059 1.92226 1.87560 1.91293 1.89792 1.96078 1.92359 1.89169 1.87670 1.97886 1.89555 1.90559 1.91779 1.90654 1.85543 2.20783 2.21939 1.85589 1.87865 2.32480 2.07969 1.91885 2.11206 2.25227 1.86932 2.28287 2.13098 2.06589 2.10696 2.11033 2.05952 2.12560 2.09807 2.14209 2.01337 2.12772 2.10256 2.11652 2.06410 -0.00470 3.13625 1.05310 -1.05187 -3.12669 -2.98314 1.19509 -0.87974 -1.05097 3.12836 1.05314 2.98501 0.88116 -1.19407 0.00255 -3.13603 3.13144 -0.00715 -0.00157 3.13307 -3.13046 0.00417 0.93463 -1.15551 3.05735 3.09570 1.00556 -1.06477 -1.10458 3.08847 1.01814 -0.93511 -3.06232 1.16117 -3.11453 1.04144 -1.01826 1.10419 -1.02303 -3.08272 1.16441 -0.98077 -2.99922 -2.97354 1.16447 -0.85399 -0.91393 -3.05910 1.20563 -0.98670 1.16115 -3.07533 1.10712 -3.02821 -0.98151 -3.12806 -0.98021 1.06650 0.98508 3.07327 -1.16049 3.11624 -1.07876 0.97067 -1.11703 0.97115 3.02058 -3.11144 1.03469 -0.98152 -0.96878 -3.10583 1.16114 1.04155 -1.09550 -3.11171 1.27802 -1.84862 -2.88049 0.27605 -0.85137 2.30518 -3.12775 0.02419 0.00143 -3.12982 3.12664 -0.01827 -0.00243 3.13585 0.00008 -3.13530 3.13304 -0.00234 3.13165 -0.00558 0.00135 -3.13588 -3.13326 0.00747 0.00048 3.14122 -3.14086 0.00142 -0.00365 3.13863 0.00230 -3.14111 -3.13845 0.00133 3.13890 -0.00093 -0.00333 3.14002 -0.00003 0.00003 0.00002 0.00003 0.00011 -0.00004 -0.00003 0.00006 0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00007 -0.00007 0.00002 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00003 -0.00004 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 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0.00015 0.00024 0.00016 0.00026 0.00032 0.00024 0.00034 0.00018 0.00014 0.00023 0.00027 0.00023 0.00032 0.00003 -0.00001 0.00008 0.00037 0.00038 0.00031 0.00021 0.00022 0.00016 0.00035 0.00036 0.00030 -0.00021 -0.00028 -0.00027 -0.00024 -0.00031 -0.00030 -0.00039 -0.00046 -0.00045 -0.00023 0.00002 -0.00010 -0.00018 0.00007 -0.00005 -0.00017 0.00008 -0.00004 0.00046 0.00045 0.00035 0.00047 0.00046 0.00036 0.00051 0.00049 0.00039 -0.00154 -0.00188 -0.00133 -0.00167 -0.00144 -0.00178 -0.00003 -0.00027 0.00026 0.00001 0.00014 0.00037 -0.00015 0.00009 -0.00027 -0.00013 -0.00006 0.00008 0.00027 0.00013 0.00000 -0.00013 0.00009 0.00011 -0.00009 -0.00007 -0.00014 -0.00006 0.00000 0.00007 0.00003 0.00007 0.00000 0.00004 0.00012 0.00008 0.00005 0.00001 -0.00007 0.00004 0.00004 0.00008 0.00023 -0.00008 -0.00006 0.00010 0.00015 -0.00006 0.00000 0.00008 0.00000 0.00006 0.00002 0.00012 0.00003 0.00000 -0.00002 0.00007 -0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00011 -0.00008 0.00001 0.00004 0.00000 -0.00005 0.00016 -0.00014 0.00005 0.00015 0.00006 0.00008 -0.00021 -0.00017 -0.00020 -0.00003 0.00001 0.00002 -0.00021 -0.00014 -0.00005 0.00031 -0.00001 0.00010 0.00014 -0.00015 0.00013 0.00005 -0.00010 -0.00007 0.00016 -0.00003 -0.00013 0.00000 0.00000 -0.00001 -0.00021 0.00007 0.00006 -0.00006 0.00008 0.00008 -0.00016 -0.00005 0.00006 -0.00010 0.00013 0.00014 0.00010 0.00007 -0.00015 0.00020 -0.00029 0.00007 0.00019 0.00020 -0.00016 -0.00018 -0.00017 0.00012 0.00010 -0.00003 -0.00007 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00006 -0.00013 0.00007 0.00003 -0.00002 -0.00001 -0.00010 -0.00002 0.00012 0.00006 0.00006 -0.00012 0.00012 0.00008 -0.00020 0.00000 -0.00009 0.00029 0.00057 0.00039 -0.00033 -0.00005 -0.00023 -0.00005 -0.00040 -0.00045 0.00055 0.00020 0.00016 0.00048 0.00007 0.00039 -0.00002 -0.00022 -0.00018 -0.00013 -0.00009 0.00007 0.00001 0.00012 0.00021 0.00015 0.00026 0.00021 0.00016 0.00027 0.00031 0.00021 0.00032 0.00042 0.00033 0.00044 0.00013 0.00004 0.00015 -0.00088 -0.00070 -0.00088 -0.00103 -0.00085 -0.00103 -0.00080 -0.00063 -0.00080 -0.00046 -0.00069 -0.00052 -0.00053 -0.00076 -0.00058 -0.00065 -0.00088 -0.00070 -0.00012 0.00016 0.00019 -0.00004 0.00024 0.00027 -0.00005 0.00022 0.00026 0.00038 0.00034 0.00018 0.00028 0.00024 0.00008 0.00039 0.00035 0.00019 -0.00106 -0.00141 -0.00080 -0.00116 -0.00086 -0.00121 0.00009 -0.00023 0.00038 0.00007 -0.00023 0.00021 -0.00053 -0.00008 -0.00010 -0.00014 0.00016 0.00013 0.00031 0.00017 -0.00004 -0.00018 -0.00016 -0.00007 -0.00012 -0.00002 -0.00016 -0.00007 -0.00002 0.00008 0.00001 0.00012 -0.00008 0.00003 0.00017 0.00007 0.00008 -0.00002 2.67348 1.86891 2.79433 2.79653 1.94226 2.65116 2.64886 1.92157 2.93363 2.93128 2.92727 2.10604 2.91695 2.09520 2.09178 2.91710 2.09406 2.09389 2.93955 2.09580 2.09550 2.12034 2.09006 2.08993 2.12012 2.85289 2.09389 2.09477 2.74769 2.63920 2.71946 2.68776 2.05779 2.66957 2.66099 2.07471 2.65757 2.07032 2.69406 2.06694 1.92648 1.96835 1.96502 1.96451 1.90203 2.19099 2.19008 1.90721 1.96710 1.88084 1.93621 1.88075 1.88885 1.94387 1.90137 1.93553 1.89535 1.90305 1.88327 1.94654 1.92028 1.90619 1.91348 1.89638 1.87957 1.99453 1.90540 1.90810 1.90990 1.88876 1.85175 1.91461 1.96221 1.89808 1.89049 1.92239 1.87574 1.91304 1.89799 1.96062 1.92379 1.89141 1.87677 1.97906 1.89574 1.90542 1.91760 1.90637 1.85555 2.20794 2.21936 1.85582 1.87866 2.32480 2.07969 1.91889 2.11201 2.25228 1.86937 2.28274 2.13105 2.06591 2.10694 2.11033 2.05942 2.12557 2.09819 2.14215 2.01343 2.12761 2.10268 2.11660 2.06390 -0.00470 3.13615 1.05339 -1.05130 -3.12630 -2.98346 1.19504 -0.87997 -1.05103 3.12796 1.05269 2.98556 0.88136 -1.19391 0.00303 -3.13596 3.13182 -0.00716 -0.00179 3.13288 -3.13059 0.00408 0.93470 -1.15549 3.05747 3.09591 1.00571 -1.06451 -1.10437 3.08862 1.01840 -0.93480 -3.06210 1.16149 -3.11411 1.04177 -1.01782 1.10432 -1.02298 -3.08257 1.16353 -0.98147 -3.00010 -2.97457 1.16361 -0.85501 -0.91473 -3.05973 1.20483 -0.98717 1.16045 -3.07585 1.10659 -3.02898 -0.98209 -3.12871 -0.98109 1.06580 0.98497 3.07343 -1.16029 3.11620 -1.07853 0.97094 -1.11709 0.97137 3.02084 -3.11106 1.03503 -0.98134 -0.96850 -3.10559 1.16122 1.04194 -1.09515 -3.11153 1.27696 -1.85003 -2.88130 0.27490 -0.85223 2.30396 -3.12766 0.02396 0.00181 -3.12976 3.12641 -0.01806 -0.00295 3.13577 -0.00002 -3.13543 3.13320 -0.00221 3.13196 -0.00541 0.00131 -3.13606 -3.13342 0.00740 0.00037 3.14119 -3.14103 0.00135 -0.00366 3.13871 0.00231 -3.14099 -3.13852 0.00136 3.13907 -0.00086 -0.00326 3.14000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.006480 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.842649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 17 38 8 9 32 13 14 34 5 6 7 19 8 20 21 9 22 23 10 24 25 26 27 28 29 11 30 31 12 13 14 15 33 16 17 35 18 36 18 37 1.4148 0.989 1.4787 1.4798 1.0277 1.403 1.4017 1.0168 1.5523 1.5512 1.549 1.1144 1.5436 1.1087 1.1069 1.5436 1.1081 1.108 1.5556 1.109 1.1089 1.122 1.106 1.1059 1.1219 1.5097 1.108 1.1085 1.454 1.3965 1.4391 1.4223 1.0889 1.4127 1.4082 1.0978 1.4064 1.0955 1.4256 1.0937 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 8 8 9 13 13 14 5 5 5 6 6 7 4 4 4 8 8 20 4 4 4 9 9 22 4 4 4 10 10 24 2 2 2 5 5 26 2 2 2 6 6 28 7 7 7 11 11 30 10 10 12 11 11 14 3 3 11 3 3 12 12 12 17 14 14 18 1 1 15 16 16 17 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 38 9 32 32 14 34 34 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 15 15 11 33 33 12 16 16 17 35 35 18 36 36 15 18 18 17 37 37 110.3751 112.7901 112.5973 112.5699 108.9802 125.5339 125.4815 109.2874 112.7148 107.7667 110.9194 107.7594 108.2174 111.3675 108.9491 110.8902 108.5923 109.0424 107.9076 111.5193 110.0255 109.2241 109.6343 108.6544 107.6922 114.2899 109.1676 109.3229 109.433 108.2132 106.0924 109.7086 112.4293 108.7484 108.3228 110.1375 107.4638 109.6031 108.7429 112.3442 110.2138 108.3859 107.527 113.3805 108.6067 109.182 109.8811 109.2365 106.3083 126.4996 127.1615 106.3346 107.6389 133.201 119.1577 109.9423 121.0118 129.0456 107.1039 130.7988 122.0961 118.3667 120.7197 120.9132 118.0019 121.7876 120.2105 122.7326 115.3578 121.9096 120.4677 121.2679 118.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 9 9 9 32 32 32 8 8 8 32 32 32 14 14 34 34 13 13 34 34 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 30 30 31 31 10 10 13 13 10 10 12 12 11 11 15 15 11 11 14 14 3 3 12 12 12 12 35 35 14 14 36 36 1 1 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 15 18 5 26 27 5 26 27 6 28 29 6 28 29 11 33 11 33 12 16 12 16 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 14 15 14 15 3 33 3 33 3 16 3 16 17 35 17 35 18 36 18 36 1 18 1 18 17 37 17 37 16 37 16 -0.2694 179.6936 60.3379 -60.2675 -179.1463 -170.9211 68.4735 -50.4052 -60.2163 179.2418 60.3402 171.0284 50.4866 -68.415 0.1462 -179.6815 179.4182 -0.4095 -0.0899 179.5115 -179.3624 0.239 53.5505 -66.2056 175.1733 177.3706 57.6145 -61.0067 -63.2878 176.956 58.3349 -53.5776 -175.458 66.53 -178.4495 59.6701 -58.3419 63.2653 -58.615 -176.6271 66.7157 -56.1938 -171.8428 -170.3713 66.7192 -48.9299 -52.3641 -175.2736 69.0774 -56.534 66.5288 -176.2036 63.4333 -173.5039 -56.2363 -179.2247 -56.1619 61.1057 56.4412 176.0853 -66.4909 178.5474 -61.8085 55.6153 -64.0013 55.6428 173.0666 -178.2724 59.2833 -56.237 -55.5069 -177.9511 66.5285 59.6767 -62.7675 -178.2879 73.2253 -105.9181 -165.04 15.8166 -48.7798 132.0768 -179.2069 1.3858 0.0817 -179.3256 179.1434 -1.0468 -0.139 179.6708 0.0045 -179.6393 179.5098 -0.134 179.4303 -0.3195 0.0772 -179.6726 -179.5226 0.4281 0.0277 179.9784 -179.9581 0.0812 -0.2089 179.8305 0.1319 -179.9721 -179.8197 0.0764 179.8456 -0.0536 -0.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85949 0.94539 0.89085 1.14098 1.02203 1.31055 0.34852 0.26404 0.52354 1.15948 0.83088 0.84328 0.77997 0.96067 1.05644 0.99313 0.15175 0.29866 0.19713 1.15910 0.83118 0.82517 0.71752 0.99817 0.98191 1.14853 0.14641 0.14796 0.44535 1.17432 0.81412 0.72313 0.54538 0.87019 0.87592 0.87151 0.02252 0.04768 0.01336 1.17428 0.81419 0.72501 0.61658 0.87023 0.88437 0.91310 0.09120 0.13334 0.19564 1.17428 0.81417 0.72401 0.62599 0.86187 0.92203 0.88173 0.05851 0.21054 0.15573 1.17431 0.81409 0.72448 0.64595 0.86588 0.91837 0.87388 0.07458 0.24649 0.11748 1.17435 0.81423 0.72957 0.63807 0.85976 0.93482 0.82747 0.11740 0.22998 0.11913 1.17435 0.81423 0.72985 0.63425 0.90195 0.82578 0.89390 0.16203 0.12534 0.18329 1.17421 0.81413 0.71846 0.68116 0.87907 0.92507 0.88924 0.10894 0.25613 0.14359 1.17426 0.81394 0.74552 0.36183 0.90676 0.88941 0.83429 -0.18149 -0.16276 0.19316 1.17428 0.81379 0.74863 0.47101 0.89412 0.92524 0.81738 -0.13501 -0.07759 0.19708 1.17433 0.81414 0.75071 0.52320 0.79818 0.97260 0.83565 0.12842 0.20347 0.26281 1.17429 0.81398 0.75475 0.31909 0.94523 0.80186 0.85460 -0.04673 0.00102 0.19060 1.17420 0.81403 0.73577 0.55697 0.91534 0.92210 0.84246 0.19136 0.20519 0.28171 1.17431 0.81412 0.74737 0.51324 0.91729 0.93123 0.79814 0.11902 0.05370 0.24490 1.17441 0.81396 0.77391 0.30143 0.95716 0.75861 0.83359 -0.08634 -0.00078 0.18085 1.17431 0.81412 0.74803 0.54303 0.90683 0.92569 0.81014 0.14154 0.04895 0.24549 0.51436 0.29804 0.51177 0.28380 0.51679 0.28484 0.51551 0.28960 0.51159 0.27783 0.51506 0.26522 0.51474 0.27015 0.51555 0.30353 0.51494 0.27350 0.51493 0.27247 0.51585 0.30287 0.51377 0.27784 0.51347 0.26994 0.51324 0.22885 0.52118 0.20466 0.50315 0.20054 0.51875 0.24174 0.51934 0.24870 0.51349 0.23368 0.48676 0.16400 1.3866 2.9200 0.9065 3.3572 -100.2272 -98.2280 -112.1941 -9.7837 5.4861 -3.6579 3.3226 5.3218 -8.6444 -9.7837 5.4861 -3.6579 -24.7508 29.9613 -2.0026 -39.9889 75.1989 4.0208 -2.8196 -2.4727 9.5007 -3.2120 -6397.2340 -1297.3419 -441.3428 -162.3519 135.8424 -74.3873 -39.9520 -41.6817 -25.0728 -1473.4643 -1300.5854 -336.0113 -76.7081 7.1734 27.4868 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 0 224.17329999999987 AuxInfo=1/0/N:7,10,18,16,5,6,8,9,15,13,4,11,17,12,14,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:38ONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s10;s11;s3s11;s3s12;s12;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s3;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.575253 0.000000 5.587104 8.969757 0.000000 6.987050 2.934114 6.122397 0.000000 6.688766 2.471556 6.838030 1.552330 0.000000 7.708359 2.470890 7.106477 1.551200 2.531144 0.000000 5.948270 4.356172 4.647505 1.549048 2.581926 2.553760 0.000000 8.044010 1.478677 8.324977 2.557038 1.543584 2.934433 3.946085 0.000000 8.888067 1.479818 8.541905 2.558426 2.937378 1.543600 3.929561 2.464052 0.000000 5.746403 5.407117 3.758660 2.608009 3.198520 3.960249 1.555553 4.617430 5.161605 0.000000 5.100823 6.758892 2.292431 3.952162 4.557885 5.111307 2.561797 6.042706 6.460391 1.509697 0.000000 3.752050 7.364985 2.285287 4.797471 5.150609 5.833705 3.375330 6.692374 7.218213 2.646653 1.454022 0.000000 6.011324 7.880779 1.402978 4.974818 5.779486 6.042671 3.601876 7.202476 7.410825 2.603211 1.396549 2.281826 0.000000 4.204134 8.723585 1.401745 6.061356 6.549119 7.023785 4.566875 8.086938 8.466510 3.802052 2.335245 1.439119 2.283087 0.000000 2.477703 7.135844 3.624821 4.978404 4.981258 5.924306 3.752577 6.490040 7.220763 3.330469 2.639794 1.422296 3.688453 2.467489 0.000000 3.706235 9.726025 2.558961 7.219972 7.584594 8.098758 5.738634 9.127071 9.547922 5.089461 3.686110 2.495424 3.670929 1.412672 2.883051 0.000000 1.414787 8.318367 4.172380 6.317598 6.261898 7.148580 5.088095 7.732883 8.448550 4.717680 3.848755 2.430835 4.642394 2.792546 1.408158 2.458323 0.000000 2.400281 9.532952 3.773147 7.316309 7.447929 8.140655 5.941179 8.958400 9.527399 5.447593 4.263079 2.837731 4.646393 2.416443 2.477351 1.406401 1.425555 0.000000 7.842627 3.323698 6.316826 1.114427 2.169663 2.168582 2.172753 2.801275 2.802817 2.781343 4.207830 5.295000 5.032458 6.473779 5.684717 7.737245 7.070508 7.983039 0.000000 5.930142 2.733709 6.887162 2.180986 1.108699 2.807799 2.799808 2.168673 3.344742 3.550939 4.680741 4.967383 5.999903 6.388161 4.523266 7.266956 5.678180 6.950032 3.085752 0.000000 6.510302 3.423716 6.521098 2.204632 1.106914 3.504194 2.855994 2.173210 3.936243 2.888424 4.241254 4.856238 5.459972 6.247680 4.731871 7.299335 6.032765 7.194279 2.504848 1.791418 0.000000 8.218969 3.429488 6.982545 2.193485 3.498898 1.108113 2.797350 3.933503 2.181768 4.197798 5.201311 6.029248 5.914471 7.066421 6.322759 8.182898 7.532187 8.377075 2.492987 3.828859 4.359416 0.000000 7.103800 2.737894 7.163797 2.183082 2.814140 1.108040 2.774130 3.348557 2.169010 4.276831 5.242170 5.699870 6.263437 6.892852 5.583516 7.823002 6.680555 7.716701 3.086645 2.636388 3.838896 1.789400 0.000000 5.072390 4.502203 4.733599 2.181180 2.791366 2.843103 1.109011 4.212668 4.247162 2.190334 2.782317 3.093210 3.959439 4.342814 3.114641 5.319983 4.346635 5.306613 3.089141 2.550840 3.159270 3.226172 2.611561 0.000000 6.525840 4.917060 4.502219 2.183123 3.526935 2.702281 1.108915 4.731002 4.170524 2.174336 2.795025 3.703214 3.465267 4.639550 4.316048 5.840643 5.561702 6.219637 2.559657 3.769356 3.889223 2.486258 2.977014 1.772390 0.000000 8.806996 2.170598 8.503766 2.838800 2.174985 3.364373 4.275530 1.122034 2.771974 4.747576 6.244173 7.083839 7.278449 8.430148 7.064723 9.568496 8.375746 9.531857 2.621613 3.086203 2.466639 4.176964 4.050585 4.787370 4.972362 0.000000 8.083241 2.112126 8.941280 3.516204 2.186654 3.930014 4.758436 1.106022 3.407508 5.284900 6.653766 7.156643 7.885896 8.583575 6.778547 9.534252 7.934908 9.234367 3.817750 2.481579 2.519259 4.975336 4.158226 4.877952 5.644332 1.796412 0.000000 9.474230 2.112991 9.283939 3.517327 3.932047 2.187587 4.734153 3.407153 1.105948 6.084961 7.293552 7.982182 8.208896 9.187420 7.941625 10.213928 9.096714 10.160803 3.819622 4.152373 4.976842 2.534579 2.479624 4.927675 4.828649 3.771043 4.215293 0.000000 9.628313 2.170460 8.730200 2.841429 3.367872 2.175744 4.260937 2.771490 1.121916 5.309093 6.673624 7.612059 7.498274 8.817276 7.780158 9.995163 9.079020 10.100181 2.624834 4.048323 4.181675 2.473813 3.086365 4.820841 4.411449 2.606955 3.770096 1.796984 0.000000 6.805217 5.627979 4.092773 2.839935 3.583654 4.204771 2.178853 4.789835 5.259990 1.108036 2.155149 3.517858 2.747065 4.463866 4.367462 5.830098 5.730359 6.350396 2.558241 4.203772 3.210256 4.303032 4.765535 3.095352 2.507610 4.659740 5.536729 6.223757 5.170044 0.000000 5.451101 5.254518 4.366169 2.825731 2.832123 4.301085 2.186712 4.246734 5.314839 1.108519 2.147265 2.890647 3.359416 4.180052 3.207499 5.337584 4.586576 5.488842 3.061767 3.143622 2.213310 4.779861 4.560828 2.560484 3.089800 4.420262 4.717448 6.302252 5.509881 1.773802 0.000000 9.454426 1.027680 9.985521 3.922690 3.386234 3.385770 5.374585 2.100103 2.100801 6.387762 7.764166 8.373914 8.878847 9.741398 8.108388 10.735261 9.267479 10.509533 4.184748 3.635243 4.234866 4.242948 3.638971 5.525723 5.910115 2.559571 2.387282 2.388278 2.558582 6.551960 6.190279 0.000000 7.093497 8.115521 2.174462 5.187964 6.136170 6.227337 3.980183 7.446971 7.521497 3.015764 2.247665 3.351032 1.088912 3.310298 4.738666 4.655398 5.730037 5.706624 5.023507 6.520902 5.821969 5.969714 6.609436 4.565874 3.679615 7.372482 8.207901 8.322941 7.453952 2.745890 3.856623 9.081945 0.000000 6.331298 9.907487 1.016795 7.029496 7.810743 7.969302 5.564528 9.280236 9.411418 4.690315 3.268435 3.269277 2.158793 2.157162 4.553943 2.924963 4.930541 4.286993 7.159343 7.887356 7.491017 7.757511 8.049834 5.687268 5.308120 9.415562 9.921276 10.129743 9.554168 4.898585 5.327538 10.921480 2.557146 0.000000 2.748384 6.225363 4.481429 4.340865 4.098436 5.288703 3.370749 5.558115 6.463412 3.146800 2.980733 2.196216 4.255520 3.470948 1.097809 3.980801 2.185510 3.472795 5.130234 3.543906 3.880811 5.848887 4.919883 2.655486 4.148565 6.207087 5.767401 7.201641 7.075207 4.227280 2.790506 7.167147 5.218791 5.460681 0.000000 4.574426 10.752845 2.908588 8.182811 8.624060 9.034470 6.672643 10.167635 10.509336 5.996640 4.529931 3.494425 4.226324 2.196893 3.978544 1.095536 3.452181 2.174562 8.648459 8.336409 8.332671 9.037437 8.776751 6.306880 6.666456 10.575026 10.601649 11.156044 10.924400 6.641563 6.310396 11.768219 5.082823 2.889484 5.076255 0.000000 2.568804 10.427876 4.716724 8.325907 8.398045 9.092636 6.975363 9.884794 10.466149 6.529559 5.356336 3.930531 5.690281 3.423085 3.447369 2.184280 2.169144 1.093749 9.031580 7.826882 8.157804 9.342609 8.597134 6.278400 7.248157 10.505597 10.103995 11.058978 11.086731 7.441557 6.531267 11.386438 6.732963 5.097608 4.348291 2.525378 0.000000 0.988964 7.821038 6.010030 6.477389 6.017494 7.173913 5.613239 7.293712 8.249217 5.523356 5.137729 3.941522 6.219244 4.687267 2.533645 4.437839 1.988456 3.243861 7.374722 5.191529 5.871937 7.788840 6.546206 4.704604 6.305026 8.106389 7.257520 8.834765 9.024584 6.600543 5.113330 8.660312 7.272236 6.844276 2.382109 5.389168 3.542044 0.000000 0.7583978 0.1788453 0.1542858 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9609 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.941316270801 -767.025560550081 -0.084244279280 -767.249300559040 -0.223740008960 -767.261434111419 -0.012133552378 -767.288483450669 -0.027049339250 -767.289956000974 -0.001472550305 -767.290034573946 -0.000078572972 -767.290050028357 -0.000015454411 -767.290052465447 -0.000002437090 -767.290285005073 -0.000232539626 -767.290285378402 -0.000000373329 -767.290285325647 0.000000052755 -767.290285496562 -0.000000170916 -767.290285503441 -0.000000006879 -767.290285503954 -0.000000000513 -767.290285504004 -0.000000000050 -767.290285504013 -0.000000000009 -767.290285504 17 7.638454814210e+02 -4.306846294907e+03 1.515250802000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45515556e-01 1.14881521e+00 3.56660113e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000577904 -0.027198047 -0.001537904 -0.006060543 0.009401388 0.004519497 0.013992026 -0.015949735 0.002425747 -0.002432198 -0.000703288 -0.007214730 0.001306234 -0.000834449 0.003291449 0.003392984 -0.000672738 0.000033817 0.004851101 0.001636227 -0.000150521 0.001966636 -0.012788192 -0.002908370 0.004304177 -0.009122226 -0.009570816 0.003229007 -0.000347728 0.006065389 -0.005135665 0.003375569 0.004219197 -0.005476167 0.014161834 -0.001283480 -0.008674401 -0.005567337 -0.002081800 0.000069466 0.005265939 -0.000163129 0.002812070 0.008229055 0.001312512 0.002001717 0.020475190 0.001642849 -0.013139719 0.000354154 -0.003337366 0.004643706 -0.012922271 0.000606163 -0.000630794 -0.001684042 -0.001296976 0.001264818 0.000448234 -0.001953117 0.001115775 -0.000013084 0.002715683 0.000360967 0.002966486 -0.000089635 0.000268030 -0.001135070 0.001483054 0.000977981 -0.001601734 0.000405436 -0.000195864 0.001959917 0.000834611 0.000435589 0.004893472 0.001937955 -0.000230520 0.003058621 -0.000306430 -0.001086825 0.001237991 0.002655811 -0.000162453 0.003804052 0.003760104 0.000682455 -0.000036189 -0.001957382 0.000248739 0.000704083 -0.001676976 0.004463058 -0.004490891 -0.001223784 0.002784517 0.008959354 0.001623609 -0.011207813 0.011802285 -0.002537263 0.006773676 -0.006714765 0.001677457 -0.005983036 0.002111025 -0.001530449 -0.002057882 -0.002455458 -0.000712047 0.001107052 -0.000607632 0.000321836 0.027198047 0.005810235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.296375149711 -767.296437955091 -0.000062805380 -767.296437301048 0.000000654043 -767.296867416835 -0.000430115787 -767.296868265626 -0.000000848791 -767.296868113123 0.000000152503 -767.296868379559 -0.000000266436 -767.296868386663 -0.000000007104 -767.296868387992 -0.000000001329 -767.296868388124 -0.000000000132 -767.296868388128 -0.000000000003 -767.296868388 11 7.633694174362e+02 -4.285254669920e+03 1.504746187077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V V V V V V V V V V V V -18.777879 -14.036445 -13.971243 -9.953190 -9.929196 -9.924801 -9.911778 -9.911050 -9.904394 -9.899064 -9.896677 -9.894204 -9.893225 -9.892837 -9.892664 -9.883385 -9.882758 -9.881566 -0.953477 -0.889624 -0.817600 -0.757863 -0.732880 -0.711281 -0.670973 -0.666550 -0.659236 -0.641879 -0.586010 -0.570403 -0.550925 -0.532691 -0.525612 -0.497309 -0.490450 -0.485675 -0.465212 -0.449603 -0.432894 -0.403842 -0.393988 -0.393106 -0.385586 -0.384559 -0.372489 -0.370795 -0.366019 -0.354921 -0.348804 -0.337135 -0.334166 -0.330265 -0.324736 -0.310760 -0.305140 -0.295925 -0.293114 -0.281542 -0.269202 -0.262720 -0.257837 -0.257284 -0.234109 -0.178990 -0.168221 -0.160261 -0.039735 0.004018 0.031187 0.040669 0.056274 0.068747 0.080155 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77788 -14.03645 -13.97124 -9.95319 -9.92920 -9.92480 -9.91178 -9.91105 -9.90439 -9.89906 -9.89668 -9.89420 -9.89323 -9.89284 -9.89266 -9.88338 -9.88276 -9.88157 -0.95348 -0.88962 -0.81760 -0.75786 -0.73288 -0.71128 -0.67097 -0.66655 -0.65924 -0.64188 -0.58601 -0.57040 -0.55092 -0.53269 -0.52561 -0.49731 -0.49045 -0.48568 -0.46521 -0.44960 -0.43289 -0.40384 -0.39399 -0.39311 -0.38559 -0.38456 -0.37249 -0.37079 -0.36602 -0.35492 -0.34880 -0.33713 -0.33417 -0.33027 -0.32474 -0.31076 -0.30514 -0.29592 -0.29311 -0.28154 -0.26920 -0.26272 -0.25784 -0.25728 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0.30094 0.51157 0.28690 0.51568 0.28823 0.51393 0.29607 0.51172 0.27912 0.51424 0.27345 0.51375 0.27843 0.51162 0.31678 0.51698 0.27163 0.51698 0.27087 0.51192 0.31543 0.51376 0.28291 0.51381 0.27101 0.50848 0.22938 0.51543 0.21737 0.49467 0.20367 0.51329 0.26034 0.51502 0.25748 0.51148 0.24159 0.48658 0.16515 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.445569 -0.276995 -0.402649 0.035316 -0.411987 -0.415640 -0.441238 -0.434383 -0.434244 -0.573998 0.412540 0.157090 -0.453914 0.213302 -0.601845 -0.319620 0.278101 -0.351321 0.183786 0.201529 0.196089 0.190002 0.209161 0.212309 0.207823 0.171605 0.211389 0.212157 0.172644 0.203325 0.215182 0.262137 0.267196 0.301660 0.226372 0.227495 0.246923 0.348271 0.00000 6.32095468e-01 1.15448634e+00 3.37613374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6066 2.9344 0.8581 3.4538 -97.9535 -98.3049 -112.5614 -13.2148 3.4760 -2.7750 4.9864 4.6350 -9.6215 -13.2148 3.4760 -2.7750 -14.8808 34.4993 -0.8231 -32.6842 65.5973 -2.5802 0.3479 -2.3309 11.4798 -2.7108 -6456.1266 -1332.4808 -466.2751 -255.4827 58.9165 -90.7132 -55.8047 -56.5738 -52.3920 -1469.4029 -1328.0853 -344.4244 -70.5829 -8.1460 28.6590 0 -767.2968684 6.922E-9 4.075E-5 3.707283,3.4460382,-7.1533213,-9.8249149,2.5843456,-2.0631164 C01 [X(C15H20N2O1)] 0.6320955 1.1544863 0.3376134 @ -0.000018473 0.000039351 -0.000001391 -0.000109755 -0.000012680 -0.000014453 0.000063444 -0.000047692 -0.000033334 -0.000076187 0.000065765 -0.000108484 0.000035346 0.000011167 0.000014363 0.000008903 -0.000003987 0.000066869 0.000008193 -0.000003427 0.000002142 0.000008817 -0.000034265 0.000079232 0.000047132 -0.000022504 -0.000066061 0.000047757 0.000004629 -0.000012812 0.000061859 -0.000071314 -0.000014748 -0.000042097 0.000037591 -0.000000091 -0.000095099 0.000009246 0.000042914 0.000066279 -0.000024654 0.000022996 -0.000086419 0.000043470 -0.000020230 -0.000021541 -0.000066119 -0.000007978 0.000057393 -0.000107019 0.000008428 -0.000007474 0.000178243 0.000013139 0.000017904 0.000017467 0.000016054 -0.000018946 -0.000005901 -0.000016494 -0.000003511 -0.000013183 0.000015852 -0.000000796 0.000007680 -0.000004534 -0.000005625 -0.000005453 0.000011113 -0.000016342 -0.000023345 -0.000003501 0.000006620 -0.000009561 0.000012768 -0.000008702 0.000024019 -0.000010967 -0.000000693 0.000011511 0.000001899 0.000008895 -0.000002657 0.000015319 -0.000023417 0.000006174 0.000022843 -0.000026307 0.000022114 -0.000014869 -0.000009671 -0.000000653 -0.000012256 0.000109625 -0.000029763 0.000024367 0.000001014 0.000021112 -0.000005210 -0.000035124 0.000043941 -0.000027044 0.000055480 -0.000031534 0.000013663 -0.000014772 0.000017154 -0.000009808 -0.000006535 -0.000032516 -0.000008841 0.000022824 -0.000012407 0.000009143 224.17329999999987 AuxInfo=1/0/N:7,10,18,16,5,6,8,9,15,13,4,11,17,12,14,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:38ONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s10;s11;s3s11;s3s12;s12;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s3;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000182581 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:7,10,18,16,5,6,8,9,15,13,4,11,17,12,14,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:38ONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s10;s11;s3s11;s3s12;s12;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s3;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20651.inp" -scrdir="/scratch/" chk=000182581-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 000182581 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000069 0.081467 0.027872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.8421739565 220 512 220 66 66 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 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:7,10,18,16,5,6,8,9,15,13,4,11,17,12,14,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:38ONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s10;s11;s3s11;s3s12;s12;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s3;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.575253 0.000000 5.587104 8.969757 0.000000 6.987050 2.934114 6.122397 0.000000 6.688766 2.471557 6.838031 1.552331 0.000000 7.708359 2.470890 7.106477 1.551200 2.531145 0.000000 5.948270 4.356172 4.647505 1.549047 2.581927 2.553760 0.000000 8.044010 1.478677 8.324977 2.557039 1.543584 2.934434 3.946085 0.000000 8.888067 1.479818 8.541905 2.558426 2.937379 1.543600 3.929561 2.464052 0.000000 5.746403 5.407118 3.758660 2.608009 3.198521 3.960249 1.555554 4.617430 5.161606 0.000000 5.100823 6.758892 2.292432 3.952161 4.557884 5.111307 2.561796 6.042705 6.460391 1.509696 0.000000 3.752049 7.364985 2.285287 4.797471 5.150609 5.833705 3.375330 6.692374 7.218214 2.646653 1.454023 0.000000 6.011323 7.880779 1.402978 4.974818 5.779486 6.042671 3.601876 7.202476 7.410826 2.603211 1.396549 2.281826 0.000000 4.204134 8.723585 1.401745 6.061355 6.549118 7.023784 4.566874 8.086937 8.466510 3.802051 2.335246 1.439118 2.283086 0.000000 2.477703 7.135844 3.624822 4.978403 4.981257 5.924305 3.752577 6.490039 7.220763 3.330469 2.639794 1.422296 3.688453 2.467489 0.000000 3.706235 9.726025 2.558961 7.219972 7.584594 8.098758 5.738634 9.127071 9.547923 5.089461 3.686111 2.495424 3.670928 1.412672 2.883052 0.000000 1.414787 8.318366 4.172380 6.317598 6.261898 7.148580 5.088095 7.732883 8.448550 4.717680 3.848755 2.430835 4.642393 2.792546 1.408158 2.458324 0.000000 2.400281 9.532951 3.773147 7.316309 7.447929 8.140655 5.941178 8.958399 9.527399 5.447593 4.263079 2.837731 4.646393 2.416443 2.477351 1.406401 1.425555 0.000000 7.842628 3.323698 6.316827 1.114427 2.169664 2.168582 2.172754 2.801275 2.802817 2.781344 4.207830 5.295001 5.032459 6.473779 5.684717 7.737245 7.070509 7.983040 0.000000 5.930142 2.733709 6.887163 2.180986 1.108698 2.807799 2.799808 2.168673 3.344742 3.550939 4.680740 4.967382 5.999902 6.388160 4.523265 7.266956 5.678180 6.950031 3.085753 0.000000 6.510303 3.423716 6.521098 2.204632 1.106913 3.504193 2.855994 2.173209 3.936243 2.888425 4.241254 4.856239 5.459972 6.247679 4.731870 7.299335 6.032765 7.194279 2.504848 1.791418 0.000000 8.218969 3.429488 6.982545 2.193484 3.498899 1.108113 2.797350 3.933503 2.181768 4.197798 5.201311 6.029249 5.914471 7.066421 6.322759 8.182898 7.532187 8.377075 2.492986 3.828860 4.359416 0.000000 7.103800 2.737894 7.163797 2.183082 2.814140 1.108039 2.774129 3.348557 2.169011 4.276831 5.242169 5.699870 6.263437 6.892852 5.583515 7.823002 6.680554 7.716700 3.086645 2.636388 3.838895 1.789400 0.000000 5.072391 4.502203 4.733599 2.181180 2.791367 2.843103 1.109011 4.212668 4.247162 2.190335 2.782317 3.093211 3.959440 4.342813 3.114641 5.319984 4.346635 5.306613 3.089142 2.550840 3.159270 3.226172 2.611561 0.000000 6.525840 4.917060 4.502219 2.183122 3.526935 2.702281 1.108914 4.731002 4.170524 2.174335 2.795025 3.703215 3.465267 4.639549 4.316047 5.840643 5.561702 6.219637 2.559657 3.769355 3.889222 2.486258 2.977013 1.772390 0.000000 8.806996 2.170598 8.503767 2.838800 2.174985 3.364373 4.275531 1.122034 2.771973 4.747577 6.244172 7.083840 7.278449 8.430148 7.064723 9.568497 8.375746 9.531857 2.621613 3.086202 2.466639 4.176964 4.050585 4.787370 4.972362 0.000000 8.083240 2.112126 8.941280 3.516204 2.186653 3.930014 4.758436 1.106022 3.407507 5.284901 6.653766 7.156643 7.885896 8.583574 6.778546 9.534252 7.934907 9.234366 3.817750 2.481579 2.519259 4.975335 4.158226 4.877952 5.644332 1.796412 0.000000 9.474230 2.112991 9.283939 3.517327 3.932047 2.187587 4.734152 3.407153 1.105947 6.084961 7.293551 7.982182 8.208896 9.187420 7.941624 10.213927 9.096714 10.160802 3.819621 4.152373 4.976842 2.534579 2.479624 4.927675 4.828649 3.771043 4.215292 0.000000 9.628313 2.170461 8.730201 2.841429 3.367873 2.175745 4.260938 2.771491 1.121917 5.309094 6.673623 7.612060 7.498274 8.817276 7.780158 9.995163 9.079021 10.100181 2.624833 4.048323 4.181674 2.473814 3.086366 4.820842 4.411449 2.606955 3.770096 1.796984 0.000000 6.805218 5.627979 4.092774 2.839935 3.583654 4.204771 2.178853 4.789835 5.259990 1.108036 2.155149 3.517858 2.747065 4.463865 4.367462 5.830098 5.730359 6.350395 2.558241 4.203771 3.210257 4.303032 4.765535 3.095353 2.507609 4.659740 5.536729 6.223757 5.170044 0.000000 5.451101 5.254517 4.366170 2.825730 2.832122 4.301084 2.186712 4.246733 5.314839 1.108519 2.147265 2.890647 3.359416 4.180052 3.207499 5.337585 4.586576 5.488842 3.061767 3.143621 2.213310 4.779861 4.560828 2.560484 3.089800 4.420262 4.717448 6.302251 5.509881 1.773802 0.000000 9.454426 1.027680 9.985521 3.922690 3.386234 3.385770 5.374585 2.100103 2.100801 6.387762 7.764165 8.373914 8.878847 9.741397 8.108387 10.735261 9.267478 10.509532 4.184748 3.635243 4.234866 4.242947 3.638971 5.525722 5.910114 2.559571 2.387281 2.388278 2.558582 6.551960 6.190279 0.000000 7.093497 8.115521 2.174462 5.187964 6.136170 6.227337 3.980184 7.446971 7.521497 3.015763 2.247665 3.351032 1.088912 3.310298 4.738666 4.655398 5.730037 5.706623 5.023508 6.520902 5.821969 5.969715 6.609436 4.565874 3.679616 7.372482 8.207901 8.322940 7.453952 2.745889 3.856623 9.081945 0.000000 6.331298 9.907487 1.016795 7.029496 7.810743 7.969302 5.564528 9.280236 9.411418 4.690314 3.268436 3.269278 2.158793 2.157163 4.553944 2.924963 4.930541 4.286993 7.159344 7.887356 7.491017 7.757511 8.049834 5.687268 5.308120 9.415562 9.921276 10.129743 9.554168 4.898585 5.327538 10.921480 2.557145 0.000000 2.748384 6.225362 4.481429 4.340865 4.098436 5.288702 3.370749 5.558115 6.463411 3.146800 2.980733 2.196216 4.255519 3.470948 1.097808 3.980801 2.185510 3.472795 5.130234 3.543906 3.880810 5.848887 4.919882 2.655486 4.148565 6.207087 5.767400 7.201641 7.075207 4.227280 2.790505 7.167146 5.218790 5.460682 0.000000 4.574426 10.752845 2.908588 8.182811 8.624060 9.034470 6.672642 10.167634 10.509336 5.996639 4.529931 3.494424 4.226323 2.196893 3.978544 1.095535 3.452182 2.174561 8.648459 8.336408 8.332671 9.037437 8.776750 6.306880 6.666456 10.575026 10.601649 11.156043 10.924400 6.641562 6.310396 11.768218 5.082822 2.889484 5.076255 0.000000 2.568803 10.427876 4.716724 8.325907 8.398044 9.092635 6.975363 9.884793 10.466149 6.529559 5.356337 3.930531 5.690280 3.423085 3.447369 2.184279 2.169144 1.093749 9.031580 7.826882 8.157804 9.342609 8.597134 6.278400 7.248157 10.505597 10.103995 11.058977 11.086732 7.441557 6.531267 11.386438 6.732962 5.097608 4.348291 2.525378 0.000000 0.988964 7.821037 6.010030 6.477388 6.017493 7.173913 5.613239 7.293711 8.249217 5.523356 5.137729 3.941521 6.219243 4.687267 2.533644 4.437839 1.988455 3.243861 7.374722 5.191529 5.871937 7.788840 6.546206 4.704603 6.305026 8.106389 7.257519 8.834765 9.024584 6.600542 5.113330 8.660311 7.272235 6.844276 2.382109 5.389167 3.542043 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:7,10,18,16,5,6,8,9,15,13,4,11,17,12,14,2,3,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:38ONNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s7;s10;s11;s3s11;s3s12;s12;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s3;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7583978 0.1788453 0.1542858 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= 11026 NPrTT= 55716 LenC2= 9609 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.960517144420 -767.040593584992 -0.080076440572 -767.259202965407 -0.218609380414 -767.268467507629 -0.009264542222 -767.294717015994 -0.026249508365 -767.296395712749 -0.001678696755 -767.296487469570 -0.000091756820 -767.296501754600 -0.000014285030 -767.296504056422 -0.000002301822 -767.296826453717 -0.000322397295 -767.296826961028 -0.000000507311 -767.296826856789 0.000000104239 -767.296827169344 -0.000000312555 -767.296827180925 -0.000000011581 -767.296827181767 -0.000000000843 -767.296827181846 -0.000000000079 -767.296827181862 -0.000000000016 -767.296827182 17 7.633695718217e+02 -4.285254802180e+03 1.504746229220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.35D+02 1.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 9.44D+01 2.08D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.07D-01 9.43D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.41D-04 2.09D-03. 62 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.57D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.13D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 9.75D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.616 -5.039 197.295 -12.498 0.247 116.283 344.469 -15.124 415.047 -36.875 6.542 190.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2581.200S 2017-10-17T00:12:26.000+02:00 -18.77788 -14.03644 -13.97123 -9.95320 -9.92920 -9.92480 -9.91178 -9.91105 -9.90440 -9.89907 -9.89668 -9.89421 -9.89322 -9.89283 -9.89266 -9.88338 -9.88275 -9.88156 -0.95348 -0.88962 -0.81760 -0.75786 -0.73288 -0.71128 -0.67097 -0.66655 -0.65924 -0.64188 -0.58601 -0.57040 -0.55092 -0.53269 -0.52561 -0.49731 -0.49045 -0.48567 -0.46521 -0.44960 -0.43289 -0.40384 -0.39399 -0.39310 -0.38559 -0.38456 -0.37249 -0.37079 -0.36602 -0.35492 -0.34880 -0.33713 -0.33417 -0.33026 -0.32473 -0.31076 -0.30514 -0.29593 -0.29311 -0.28154 -0.26920 -0.26272 -0.25784 -0.25729 -0.23411 -0.17899 -0.16822 -0.16025 -0.03974 0.00402 0.03118 0.04067 0.05627 0.06875 0.08016 0.09888 0.10345 0.10707 0.11099 0.11651 0.11908 0.12739 0.13734 0.14007 0.14163 0.14610 0.15741 0.15948 0.16566 0.16938 0.17236 0.17834 0.18185 0.19232 0.19703 0.20392 0.20568 0.20962 0.21278 0.22332 0.22790 0.23086 0.23635 0.24430 0.25185 0.25695 0.26295 0.27111 0.28161 0.28584 0.29572 0.30474 0.31493 0.32581 0.33108 0.33759 0.33951 0.34952 0.35476 0.35913 0.36645 0.36867 0.37410 0.37733 0.38044 0.38727 0.39257 0.39889 0.40997 0.41524 0.41981 0.42597 0.42944 0.43435 0.45064 0.45948 0.46391 0.48092 0.49042 0.49495 0.49996 0.51129 0.52301 0.52810 0.54002 0.55809 0.56608 0.58161 0.58675 0.60111 0.60275 0.61624 0.65221 0.66430 0.68080 0.69187 0.70311 0.71540 0.72587 0.74358 0.77552 0.80493 0.82745 0.83086 0.84271 0.86257 0.86701 0.88310 0.90468 0.93892 0.94381 0.95233 0.95813 0.96783 0.98403 0.99424 1.00295 1.01111 1.03424 1.03829 1.07452 1.08542 1.10059 1.11570 1.12467 1.13407 1.13425 1.16831 1.18149 1.19337 1.20110 1.20767 1.25635 1.27373 1.28308 1.29959 1.32792 1.39364 1.43840 1.45956 1.46639 1.48649 1.53789 1.73992 22.32223 22.48770 22.51409 22.56680 22.59320 22.59684 22.60751 22.64991 22.67358 22.68991 22.69457 22.70447 22.71367 22.75431 22.80537 31.50281 31.50419 41.53441 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.445565 -0.277038 -0.402757 0.035587 -0.411816 -0.415936 -0.441322 -0.434591 -0.433932 -0.574015 0.412673 0.156947 -0.454002 0.213526 -0.601805 -0.319642 0.278054 -0.351340 0.183720 0.201460 0.196068 0.190036 0.209203 0.212314 0.207804 0.171618 0.211432 0.212113 0.172594 0.203328 0.215170 0.262132 0.267234 0.301668 0.226390 0.227488 0.246932 0.348271 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 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.097295 -0.014906 -0.101089 0.219307 -0.014287 -0.016697 -0.021205 -0.051541 -0.049225 -0.155517 0.412673 0.156947 -0.186767 0.213526 -0.375415 -0.092154 0.278054 -0.104407 0.00000 6.04233942e-01 -1.19430820e+00 -2.34327401e-01 2.18615916e+02 -5.03907940e+00 1.97295075e+02 -1.24980363e+01 2.46808084e-01 1.16283343e+02 -23.7212 -0.0007 -0.0005 -0.0004 2.4779 8.3817 11.2815 22.6923 47.7057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5646 22.2135 47.4428 81.4574 121.1815 145.8196 168.8592 186.4025 205.1507 235.0757 281.7466 315.1246 324.1374 339.3219 355.0241 392.0249 412.2760 421.7817 443.0905 450.1280 458.8282 479.5156 494.0809 534.7699 582.5025 596.0838 645.4891 680.8871 700.7862 738.0071 749.4200 766.9828 790.9730 803.3669 804.3798 807.3074 824.8308 833.2715 879.2975 904.2706 922.2169 930.0115 964.1683 973.4037 986.4116 1021.6872 1043.5855 1062.7208 1085.0580 1092.5961 1102.6894 1111.2491 1119.8741 1142.4634 1144.9021 1158.4746 1175.2256 1201.8024 1210.9912 1236.9940 1242.6185 1252.2129 1261.2830 1274.7260 1280.8845 1296.2380 1307.6764 1311.1963 1319.6473 1336.1537 1339.0605 1347.1271 1349.6144 1384.6937 1395.2316 1440.0031 1440.7254 1447.3499 1451.7735 1460.6136 1463.8495 1464.8518 1471.8279 1476.2476 1480.8997 1563.8797 1601.8622 1636.5946 2829.0041 2836.7357 2923.8640 2963.9304 2970.6598 2973.5270 2976.5401 3008.2905 3025.7338 3029.8031 3034.4575 3037.9654 3043.1446 3113.8137 3136.4666 3174.2056 3217.8596 3453.5851 3584.8981 3618.6803 2.9985 5.1088 4.0492 3.2950 3.3163 5.0607 2.9085 3.3886 3.2375 1.7722 4.2628 1.9295 1.1612 3.6209 3.9123 3.7459 2.8497 2.7208 5.4780 3.0182 2.2594 1.2891 3.7240 1.7202 3.1318 3.3128 3.6019 1.8316 4.1118 1.9834 2.7223 2.7705 1.5621 1.5549 1.4940 2.8963 2.4987 1.9386 2.5393 2.0743 4.0678 1.3281 1.5049 1.8418 1.9469 3.3901 2.4602 1.7834 1.9206 1.9175 1.5886 2.2895 1.5100 1.3655 1.3301 1.7861 2.1790 1.2083 1.6830 1.6344 1.7852 1.5181 1.3339 1.2592 1.2902 1.4956 1.2261 1.6899 1.3484 1.5598 1.6876 1.5004 1.6866 1.4249 4.4359 1.2269 2.6074 1.2458 1.0938 1.2515 1.0881 2.7081 1.1014 1.1037 4.2492 6.1022 6.2265 7.2501 1.0721 1.0699 1.0816 1.0594 1.0594 1.0595 1.0598 1.0996 1.0873 1.0892 1.1030 1.1027 1.1023 1.0916 1.0896 1.0954 1.0981 1.0752 1.0659 1.0809 0.0006 0.0015 0.0054 0.0129 0.0287 0.0634 0.0489 0.0694 0.0803 0.0577 0.1994 0.1129 0.0719 0.2456 0.2905 0.3392 0.2854 0.2852 0.6337 0.3603 0.2802 0.1746 0.5356 0.2898 0.6261 0.6935 0.8842 0.5003 1.1897 0.6365 0.9008 0.9603 0.5758 0.5912 0.5695 1.1122 1.0016 0.7931 1.1568 0.9993 2.0384 0.6768 0.8242 1.0282 1.1161 2.0850 1.5786 1.1867 1.3322 1.3487 1.1381 1.6658 1.1158 1.0501 1.0272 1.4123 1.7732 1.0282 1.4542 1.4734 1.6241 1.4025 1.2503 1.2055 1.2471 1.4805 1.2354 1.7117 1.3835 1.6407 1.7829 1.6042 1.8100 1.6097 5.0877 1.4989 3.1888 1.5377 1.3582 1.5731 1.3738 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