Gaussian 09 GINC-KIMIK2024 CBGUSER 000203246 EM64L-G09RevD.01 6-Nov-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,4,5,14,17,15,16,6,7,8,13,9,10,11,12,2,3,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,14.3,15.3,16.3,19.1/rA:37O1NNCCCCCCC3C3C3CC2C3C3C2C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s3;s9;s10;s1s3s11;s3;s8;s10;s11;s13s14;s15;s16s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9041.inp" -scrdir="/scratch/" chk=000203246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 12 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 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 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 0 2 2 0 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 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 15 15 16 16 18 18 19 12 6 7 8 9 12 13 5 6 20 21 7 22 23 24 25 26 27 14 28 29 10 30 31 11 15 12 16 17 32 33 17 18 34 19 35 19 36 37 1.2104 1.5025 1.5013 1.5051 1.5 1.4264 1.4788 1.5397 1.5449 1.1018 1.102 1.5449 1.1024 1.1018 1.112 1.1034 1.1055 1.1114 1.4462 1.1199 1.1183 1.5106 1.1109 1.1113 1.4179 1.3856 1.4944 1.3857 1.4468 1.1264 1.1195 1.2065 1.4072 1.0864 1.4063 1.0907 1.3966 1.0906 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 12 5 5 5 6 6 20 4 4 4 7 7 22 2 2 2 4 4 24 2 2 2 5 5 26 2 2 2 14 14 28 3 3 3 10 10 30 9 9 11 10 10 12 1 1 3 3 3 3 17 17 32 10 10 18 11 11 19 15 15 19 16 16 18 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 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 18 18 18 19 19 19 7 8 8 12 13 13 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 11 15 15 12 16 16 3 11 11 17 32 33 32 33 33 18 34 34 19 35 35 19 36 36 18 37 37 104.9538 111.0178 112.4243 111.6036 119.5736 122.2448 105.7597 111.464 111.0495 111.0583 111.2088 106.39 105.8887 111.1001 111.5263 111.0687 111.0148 106.3298 108.28 106.066 112.5058 110.676 112.3568 106.7811 108.2856 112.2536 106.2766 112.2728 110.8793 106.7213 110.2391 107.3621 113.1398 109.3339 109.6999 106.9323 102.9455 112.0964 109.3029 112.2426 112.2347 107.996 109.6549 129.5667 120.777 109.332 121.2614 129.4044 123.8614 130.2984 105.7593 113.4377 107.5247 108.3416 109.8488 110.4816 106.9592 117.9435 121.5306 120.526 117.9993 120.7678 121.2329 121.2783 119.0957 119.626 120.7401 119.3951 119.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 8 13 8 13 14 17 14 17 17 14 17 14 26 18 26 18 -1 -1 -2 -2 179.9419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1887 179.9072 180.5745 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 13 13 13 9 9 13 13 9 9 9 12 12 12 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 28 28 28 29 29 29 3 3 30 30 31 31 9 9 15 15 9 9 11 11 10 10 16 16 10 10 12 12 10 10 34 34 11 11 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 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 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 4 24 25 4 24 25 5 26 27 5 26 27 14 28 29 14 28 29 10 30 31 10 30 31 1 11 1 11 17 32 33 17 32 33 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 3 32 33 3 32 33 3 32 33 11 15 11 15 11 15 12 16 12 16 18 34 18 34 1 3 1 3 19 35 19 35 19 36 19 36 18 37 18 37 16 37 16 37 25.7283 -93.0939 150.512 -95.9799 145.1979 28.8037 -25.5002 -150.0073 93.6766 95.2846 -29.2225 -145.5386 -177.2351 -58.2238 59.516 65.5326 -175.4561 -57.7162 8.0544 -112.7769 127.5205 160.2476 39.4163 -80.2863 174.3636 -8.6114 23.0294 -159.9456 -60.7599 177.5733 62.2994 88.389 -33.2779 -148.5517 0.331 121.0257 -120.5386 121.1373 -118.1681 0.2676 -120.4251 0.2696 118.7053 -16.1559 99.7045 -141.0279 -137.2255 -21.3651 97.9025 104.4966 -139.643 -20.3754 15.6111 140.1067 -100.6186 -105.104 19.3917 138.6663 136.8116 -98.6927 20.5819 -147.539 -27.3619 90.3129 94.6641 -145.1588 -27.484 -22.4374 97.7396 -144.5855 -4.2442 175.3214 116.4871 -63.9474 -121.657 57.9085 -0.7096 179.7827 179.6803 0.1725 -179.7683 0.2305 -0.2445 179.7543 -177.5624 5.677 1.8931 -174.8676 0.0027 -179.9728 -179.3962 0.6284 0.1518 -179.8781 -179.847 0.1231 -0.0961 -179.9919 179.8792 -0.0166 0.0191 179.9144 -179.9508 -0.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9569 LenP2D= 30623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.72D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00054 0.00218 0.00439 0.00538 0.00640 0.00713 0.01296 0.01417 0.01698 0.02041 0.02073 0.02075 0.02118 0.02147 0.02163 0.02180 0.02234 0.03080 0.03515 0.03813 0.03907 0.03989 0.04114 0.04245 0.04978 0.05005 0.05123 0.05151 0.05504 0.05731 0.05754 0.06084 0.06659 0.06906 0.07024 0.07085 0.07205 0.08328 0.08482 0.08571 0.08995 0.09161 0.09366 0.09624 0.09835 0.11541 0.11875 0.13110 0.13770 0.15846 0.15888 0.15997 0.16002 0.16011 0.19179 0.20848 0.21435 0.22001 0.22592 0.22743 0.23432 0.23808 0.24484 0.24982 0.25375 0.26304 0.26890 0.28502 0.30088 0.30504 0.30956 0.30965 0.31508 0.31634 0.31778 0.31897 0.32254 0.32418 0.32489 0.32567 0.32762 0.32911 0.33245 0.33401 0.33472 0.33501 0.33531 0.34422 0.34741 0.34759 0.34937 0.35252 0.36499 0.37743 0.38458 0.39065 0.40849 0.41746 0.44037 0.45276 0.46901 0.48344 0.88751 1.03140 RFO step: Lambda=-7.66661232D-09. 1 2 0.00132827 0.00000069 0.00000041 0.00000005 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 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 2.39035 2.82429 2.82497 2.83018 2.78615 2.65737 2.77420 2.95856 2.96230 2.08610 2.08858 2.97093 2.08682 2.08632 2.09077 2.08603 2.08266 2.08956 2.78516 2.09224 2.11727 2.87438 2.09474 2.09627 2.67463 2.65750 2.82592 2.66046 2.79197 2.09416 2.09671 2.33166 2.67885 2.07093 2.67206 2.06902 2.68221 2.07082 2.07008 1.79754 1.94407 1.97782 1.98510 2.15921 2.13753 1.81496 1.96173 1.93472 1.94716 1.93284 1.87352 1.82326 1.94019 1.95112 1.94338 1.93567 1.87163 1.85881 1.88285 1.93704 1.91664 1.98466 1.88169 1.86694 1.92617 1.88356 1.98378 1.91918 1.88212 1.97171 1.86937 1.97140 1.90551 1.88131 1.86069 1.78748 1.93419 1.94030 1.96326 1.95978 1.87926 1.90616 2.27367 2.10335 1.90921 2.12393 2.25003 2.18879 2.25778 1.83662 1.98209 1.84358 1.92221 1.92671 1.91322 1.87202 2.06341 2.11851 2.10126 2.05913 2.09635 2.12771 2.11297 2.08632 2.08389 2.10357 2.09413 2.08549 3.13656 3.15240 3.16486 3.12868 0.67880 -1.37796 2.84741 -1.44668 2.77975 0.72193 -0.63358 -2.79975 1.43081 1.46892 -0.69725 -2.74988 3.12307 -1.06137 0.98196 1.10586 -3.07858 -1.03526 0.01856 -2.07896 2.11491 3.10547 1.00795 -1.08137 3.12404 -0.01926 0.03636 -3.10694 -0.98923 -3.10310 1.16402 2.09302 -0.02085 -2.03691 0.06638 2.16425 -2.02802 2.17511 -2.01020 0.08071 -2.01133 0.08654 2.17746 -0.45925 1.57507 -2.59817 -2.57773 -0.54341 1.56654 1.61975 -2.62912 -0.51917 0.34605 2.47647 -1.69496 -1.74968 0.38074 2.49250 2.45078 -1.70198 0.40978 -2.28922 -0.22009 1.83862 1.90925 -2.30480 -0.24609 -0.10197 1.96716 -2.25731 -0.01014 3.13178 2.06706 -1.07421 -2.09290 1.04902 -0.00061 -3.13922 3.14069 0.00208 3.14018 -0.00112 -0.00105 3.14083 -3.13162 0.01176 0.00671 -3.13309 -0.00175 3.14011 -3.13973 0.00213 -0.00019 3.14155 3.14111 -0.00033 0.00048 -3.14091 -3.14138 0.00041 0.00048 -3.14131 -3.14127 0.00013 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00022 0.00015 0.00020 0.00018 0.00029 0.00035 0.00033 -0.00011 -0.00015 -0.00014 -0.00024 -0.00028 -0.00027 0.00002 0.00000 0.00000 0.00017 0.00015 0.00015 -0.00006 -0.00004 -0.00005 -0.00010 -0.00008 -0.00009 0.00010 0.00006 0.00013 0.00009 -0.00008 -0.00006 -0.00006 -0.00011 -0.00010 -0.00010 0.00007 0.00008 0.00009 0.00003 0.00004 0.00005 0.00004 0.00005 0.00006 -0.00014 -0.00021 -0.00016 -0.00015 -0.00021 -0.00016 -0.00012 -0.00018 -0.00013 0.00003 0.00005 0.00007 0.00002 0.00004 0.00006 0.00004 0.00006 0.00008 0.00155 0.00146 0.00149 0.00152 0.00143 0.00146 0.00149 0.00140 0.00143 0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00007 -0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 2.39035 2.82435 2.82505 2.83027 2.78614 2.65736 2.77420 2.95859 2.96229 2.08609 2.08859 2.97089 2.08682 2.08632 2.09076 2.08603 2.08266 2.08955 2.78514 2.09223 2.11726 2.87438 2.09474 2.09628 2.67463 2.65749 2.82592 2.66046 2.79197 2.09416 2.09671 2.33166 2.67885 2.07093 2.67206 2.06902 2.68220 2.07082 2.07008 1.79748 1.94402 1.97775 1.98511 2.15921 2.13751 1.81495 1.96176 1.93473 1.94712 1.93286 1.87351 1.82326 1.94020 1.95113 1.94338 1.93565 1.87162 1.85877 1.88283 1.93705 1.91662 1.98470 1.88171 1.86692 1.92618 1.88354 1.98382 1.91918 1.88211 1.97172 1.86936 1.97138 1.90549 1.88132 1.86070 1.78747 1.93419 1.94033 1.96325 1.95978 1.87925 1.90616 2.27367 2.10336 1.90921 2.12393 2.25004 2.18880 2.25777 1.83662 1.98210 1.84359 1.92219 1.92669 1.91324 1.87202 2.06341 2.11852 2.10126 2.05913 2.09635 2.12771 2.11297 2.08632 2.08390 2.10357 2.09412 2.08549 3.13653 3.15236 3.16490 3.12890 0.67895 -1.37776 2.84759 -1.44638 2.78009 0.72226 -0.63369 -2.79989 1.43067 1.46867 -0.69753 -2.75015 3.12309 -1.06137 0.98195 1.10603 -3.07844 -1.03511 0.01850 -2.07900 2.11486 3.10537 1.00787 -1.08146 3.12413 -0.01920 0.03649 -3.10684 -0.98931 -3.10316 1.16396 2.09291 -0.02094 -2.03701 0.06645 2.16433 -2.02793 2.17514 -2.01017 0.08076 -2.01129 0.08659 2.17752 -0.45939 1.57486 -2.59833 -2.57788 -0.54362 1.56638 1.61962 -2.62930 -0.51931 0.34608 2.47653 -1.69488 -1.74967 0.38078 2.49255 2.45082 -1.70192 0.40985 -2.28767 -0.21863 1.84011 1.91077 -2.30337 -0.24463 -0.10048 1.96857 -2.25588 -0.01010 3.13180 2.06708 -1.07420 -2.09289 1.04902 -0.00062 -3.13925 3.14070 0.00207 3.14022 -0.00109 -0.00104 3.14084 -3.13169 0.01174 0.00666 -3.13310 -0.00176 3.14011 -3.13975 0.00212 -0.00021 3.14154 3.14110 -0.00034 0.00049 -3.14090 -3.14138 0.00041 0.00048 -3.14131 -3.14126 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.004916 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.964581e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 15 15 16 16 18 18 19 12 6 7 8 9 12 13 5 6 20 21 7 22 23 24 25 26 27 14 28 29 10 30 31 11 15 12 16 17 32 33 17 18 34 19 35 19 36 37 1.2649 1.4945 1.4949 1.4977 1.4744 1.4062 1.468 1.5656 1.5676 1.1039 1.1052 1.5721 1.1043 1.104 1.1064 1.1039 1.1021 1.1057 1.4738 1.1072 1.1204 1.5211 1.1085 1.1093 1.4154 1.4063 1.4954 1.4079 1.4774 1.1082 1.1095 1.2339 1.4176 1.0959 1.414 1.0949 1.4194 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 9 12 5 5 5 6 6 20 4 4 4 7 7 22 2 2 2 4 4 24 2 2 2 5 5 26 2 2 2 14 14 28 3 3 3 10 10 30 9 9 11 10 10 12 1 1 3 3 3 3 17 17 32 10 10 18 11 11 19 15 15 19 16 16 18 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 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 18 18 18 19 19 19 7 8 8 12 13 13 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 11 15 15 12 16 16 3 11 11 17 32 33 32 33 33 18 34 34 19 35 35 19 36 36 18 37 37 102.9912 111.3872 113.3205 113.738 123.7134 122.4712 103.9894 112.3989 110.8512 111.5639 110.7436 107.3449 104.4648 111.1649 111.7908 111.3472 110.9059 107.2365 106.5017 107.8796 110.9841 109.8153 113.7124 107.8128 106.9678 110.3615 107.9202 113.6624 109.9612 107.8373 112.9705 107.107 112.9526 109.1778 107.7908 106.6098 102.4149 110.8212 111.1713 112.4865 112.2869 107.6735 109.2151 130.2716 120.5133 109.3898 121.6924 128.9175 125.4083 129.361 105.2306 113.5655 105.6293 110.1344 110.3924 109.6196 107.2586 118.2249 121.3819 120.3932 117.9793 120.1119 121.9087 121.0642 119.5375 119.3983 120.5257 119.9846 119.4897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 8 13 8 14 17 14 17 14 17 26 18 26 -1 -1 -2 179.7118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.619 181.3331 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 13 13 13 9 9 13 13 9 9 9 12 12 12 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 28 28 28 29 29 29 3 3 30 30 31 31 9 9 15 15 9 9 11 11 10 10 16 16 10 10 12 12 10 10 34 34 11 11 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 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 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 4 24 25 4 24 25 5 26 27 5 26 27 14 28 29 14 28 29 10 30 31 10 30 31 1 11 1 11 17 32 33 17 32 33 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 3 32 33 3 32 33 3 32 33 11 15 11 15 11 15 12 16 12 16 18 34 18 34 1 3 1 3 19 35 19 35 19 36 19 36 18 37 18 37 16 37 16 38.8924 -78.9513 163.1446 -82.8885 159.2678 41.3637 -36.3013 -160.4137 81.9792 84.1628 -39.9496 -157.5568 178.9387 -60.8121 56.262 63.3608 -176.3899 -59.3158 1.0633 -119.1156 121.1752 177.9302 57.7513 -61.9579 178.9941 -1.1034 2.0832 -178.0143 -56.6789 -177.7947 66.6937 119.9213 -1.1944 -116.7061 3.8036 124.0025 -116.1967 124.6248 -115.1762 4.6246 -115.2407 4.9582 124.759 -26.3131 90.2449 -148.8642 -147.6931 -31.1351 89.7559 92.8047 -150.6373 -29.7464 19.8274 141.8916 -97.1138 -100.2493 21.8148 142.8094 140.4196 -97.5162 23.4784 -131.1627 -12.6101 105.3451 109.3921 -132.0552 -14.1 -5.8425 112.7102 -129.3346 -0.5812 179.4377 118.4337 -61.5474 -119.9143 60.1046 -0.0352 -179.8643 179.9481 0.1189 179.9191 -0.0642 -0.0602 179.9565 -179.4287 0.6741 0.3844 -179.5128 -0.1004 179.915 -179.8933 0.1222 -0.0112 179.9978 179.9722 -0.0188 0.0277 -179.961 -179.988 0.0232 0.0274 -179.9838 -179.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:18,19,4,5,14,17,15,16,6,7,8,13,9,10,11,12,2,3,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,14.3,15.3,16.3,19.1/rA:37O1NNCCCCCCC3C3C3CC2C3C3C2C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s3;s9;s10;s1s3s11;s3;s8;s10;s11;s13s14;s15;s16s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440270 0.000000 2.328807 5.845997 0.000000 7.970428 2.469843 7.772870 0.000000 6.838270 2.469007 7.008427 1.539693 0.000000 7.814413 1.502450 7.231202 1.544888 2.459560 0.000000 5.922272 1.501254 5.894855 2.461693 1.544937 2.382261 0.000000 5.807816 1.505098 4.882743 3.307585 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2.225597 1.104035 3.206951 2.220195 4.252905 8.058530 8.761794 8.666288 7.892046 6.999810 4.999746 9.675524 9.492221 5.833980 10.421516 10.339678 2.397513 2.989382 1.777892 0.000000 8.958566 2.114971 8.021576 2.203917 2.965188 1.106386 2.711605 3.386181 8.465864 9.620437 9.812469 8.851171 7.045745 4.567739 10.616225 10.957551 5.669568 11.684726 11.841657 2.413067 3.078142 3.947827 3.387223 0.000000 8.924122 2.152638 7.560392 2.251140 3.416104 1.103882 3.318505 2.604547 7.710906 8.920777 9.360125 8.568521 6.707342 4.027105 9.779525 10.570862 5.244052 10.944418 11.304586 2.812416 2.459684 4.038537 4.218691 1.786020 0.000000 5.381500 2.143799 4.932775 3.392922 2.253233 3.305598 1.102095 2.624400 5.688619 6.574469 6.429527 5.414640 4.211327 2.590600 7.709382 7.449627 3.142213 8.577448 8.465474 4.265769 3.917363 2.447106 2.855792 3.763403 4.169291 0.000000 6.921696 2.115339 6.585037 3.040962 2.209354 2.741147 1.105745 3.401245 7.375912 8.335789 8.178541 7.087101 5.666553 3.843158 9.477620 9.186827 4.562600 10.361540 10.233344 3.566194 3.967819 3.061262 2.381169 2.654830 3.787163 1.784337 0.000000 7.190791 2.108159 5.499761 3.638059 4.068020 2.688720 3.425892 1.107163 5.552702 6.884031 7.435432 6.671046 4.671022 2.114261 7.781540 8.742098 3.249713 9.036743 9.463505 4.613120 3.551564 4.272090 5.114878 3.552423 2.366211 3.673336 4.198160 0.000000 6.613155 2.192500 5.111739 2.861593 2.954143 2.748577 2.808219 1.120409 5.107722 6.176187 6.659305 6.066217 4.641418 2.106327 6.990787 7.831972 3.221804 8.112074 8.485973 3.949100 2.544795 2.777933 4.056883 3.809188 2.854700 2.914885 3.858925 1.786144 0.000000 4.297672 5.692294 2.136433 6.918430 6.423108 6.785472 5.918425 4.389289 1.108487 2.198200 3.154499 3.155156 2.900697 3.394835 3.049388 4.434568 2.874180 4.344252 4.902043 8.006770 6.543488 5.811265 7.361471 7.730345 6.856225 5.192828 6.859898 4.761678 4.184499 0.000000 4.321656 6.858184 2.141415 8.419105 7.938223 8.057070 7.199854 5.588160 1.109300 2.196351 3.162978 3.172459 2.934055 4.395967 3.038751 4.442396 3.552678 4.338089 4.903460 9.521648 8.117610 7.434167 8.871123 8.923593 8.062159 6.426959 8.027351 5.778468 5.637468 1.790507 0.000000 2.419076 5.186039 2.063930 7.185322 6.276512 6.671557 5.062582 4.691277 3.455521 4.363619 3.962929 2.524489 1.108181 3.268241 5.765968 5.139712 2.133525 6.625838 6.368726 8.192798 7.408042 6.118064 6.932631 7.181442 7.114808 4.109802 5.467087 5.296305 5.210835 3.841952 3.882061 0.000000 3.649295 5.499115 2.123106 7.622148 7.034061 6.910504 5.835119 4.672589 2.949265 4.215938 4.323243 3.223228 1.109533 3.250167 5.498375 5.658892 2.124799 6.595350 6.665100 8.682964 7.693228 6.885275 7.864783 7.508391 7.082683 5.061649 6.360427 4.928446 5.246551 3.368971 2.862158 1.785697 0.000000 5.791543 8.722690 4.288833 9.602326 9.103072 9.692796 8.847668 7.386149 2.968725 2.187161 3.451067 4.562159 5.559575 6.510303 1.095889 3.964886 5.940289 2.186887 3.461824 10.637877 9.041728 8.290484 9.972437 10.697711 9.696382 8.088548 9.819340 7.680805 6.970066 3.122450 3.103914 6.349576 5.832200 0.000000 3.014030 9.264804 4.198778 10.348045 9.169957 10.535380 8.686418 8.528877 4.565503 3.452889 2.174273 2.904636 5.423896 7.321850 3.963712 1.094879 6.378676 3.463418 2.198805 11.298372 10.247931 8.440454 9.631554 11.258707 11.036667 7.616912 9.288240 9.298571 8.375430 5.273940 5.285554 5.281418 6.064727 5.059593 0.000000 6.350809 10.544437 5.731336 11.246018 10.518989 11.542908 10.378355 9.349101 4.816195 3.418571 3.891270 5.369187 7.178675 8.425028 2.177629 3.446590 7.759766 1.095831 2.177713 12.226707 10.722137 9.596506 11.228819 12.519246 11.697699 9.515482 11.295074 9.819823 8.866409 5.168725 5.159334 7.698047 7.587150 2.512283 4.364577 0.000000 5.331045 10.785591 5.713297 11.581186 10.560999 11.916430 10.325882 9.832194 5.410363 3.910446 3.417612 4.781182 7.143346 8.763043 3.454844 2.178895 7.945463 2.178382 1.095438 12.528785 11.257245 9.673145 11.094078 12.774991 12.284460 9.336478 11.086613 10.502205 9.461101 5.981491 5.983333 7.305413 7.692675 4.356252 2.540248 2.496529 0.000000 0.7755161 0.1344152 0.1309191 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= 213 213 214 214 214 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9464 LenP2D= 30157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -803.752032504566 -803.851574369818 -0.099541865252 -803.916797782494 -0.065223412676 -803.446144981013 0.470652801481 -804.029413225339 -0.583268244326 -804.067353268467 -0.037940043128 -804.069654355373 -0.002301086906 -804.069745996643 -0.000091641270 -804.069778409036 -0.000032412392 -804.069782763668 -0.000004354633 -804.069882644960 -0.000099881292 -804.069882766112 -0.000000121152 -804.069882869743 -0.000000103632 -804.069882985235 -0.000000115491 -804.069882997867 -0.000000012632 -804.069882998383 -0.000000000517 -804.069882998391 -0.000000000007 -804.069882998419 -0.000000000029 -804.069882998 18 8.005418373037e+02 -4.460519623683e+03 1.561076935646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14023303e-03 -1.91197767e-01 -1.69495897e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 6 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 0.019166372 -0.025876078 0.069669293 -0.007668597 -0.008533999 -0.011535654 0.000141786 -0.007555896 -0.019395824 0.006281928 -0.007423600 -0.006419420 -0.002834319 -0.009158843 0.005816706 0.008587171 0.013747332 0.006132400 0.003523655 0.012154781 0.009591357 0.014930404 0.000718814 -0.008726624 0.001941464 0.007981021 0.009070599 0.008602170 0.003321698 0.011711457 0.010696113 0.014239176 -0.005944614 -0.015797435 0.030578172 -0.058794262 -0.015896454 0.014490464 0.020467806 0.024394967 -0.015305669 -0.020968143 -0.003590665 0.000162033 -0.006865520 -0.005343244 -0.010251820 0.007305829 -0.025370642 0.014276714 0.016195753 -0.005549954 0.000893645 -0.012910774 -0.004139991 -0.008861083 0.008460686 0.001945062 0.000032212 -0.000304125 -0.001348203 -0.000930704 -0.001492871 -0.001395792 -0.000842846 -0.000836760 0.000580216 -0.000143026 0.001659105 0.000000477 -0.003832295 -0.001628099 -0.003122530 0.002395570 0.000165064 0.000839664 0.003605348 -0.002961874 -0.000934830 -0.003593554 -0.000410348 -0.000971263 -0.004629882 0.005869617 -0.000528802 -0.000736931 -0.000476563 0.000581799 -0.000164321 0.002617423 0.000814001 -0.002030258 -0.001411897 -0.003750284 0.000662749 -0.010994724 0.000400574 -0.006535647 0.002453283 -0.000036528 0.002993188 -0.005577009 0.000414966 -0.001190396 0.002855515 -0.002503579 -0.001439864 -0.002393847 -0.003059675 -0.003216204 0.000007060 0.069669293 0.012507824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.084460659079 -804.084517409072 -0.000056749993 -804.084516763915 0.000000645157 -804.084629947168 -0.000113183253 -804.084628440872 0.000001506296 -804.084630509276 -0.000002068404 -804.084630514438 -0.000000005162 -804.084630538050 -0.000000023612 -804.084630540977 -0.000000002927 -804.084630541060 -0.000000000083 -804.084630541108 -0.000000000048 -804.084630541 11 7.999364225464e+02 -4.426824670236e+03 1.544467552886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O V V V V V V V 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-0.62442 0.85611 -0.15878 0.20522 0.19701 -0.60073 0.11746 -0.06809 0.21569 0.04842 0.03362 -0.13915 -0.06026 -0.97098 0.62401 -0.46115 -0.28303 -0.05041 0.00768 0.48421 -0.07823 -0.08339 0.53065 -0.18211 0.00235 0.35209 0.52250 1.09404 -1.90974 -0.16140 0.98543 -1.28950 -0.70483 2.50110 0.74597 -0.46799 -0.08390 -0.56338 1.40641 -0.25159 -0.04729 2.58224 -0.67038 -0.11684 0.13909 0.15205 -0.05758 0.01412 -0.03129 -0.03505 0.10436 -0.02368 -0.06465 -0.01361 -0.05046 0.01265 0.01066 0.02323 -0.00256 -0.06932 0.03099 0.00170 0.00089 -0.00175 0.01712 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85919 0.97290 0.85709 1.21022 1.13708 1.02988 0.42668 0.41042 0.22411 1.15955 0.83070 0.84721 0.75400 0.88300 1.13483 0.95019 0.05044 0.32633 0.13006 1.15921 0.83109 0.82246 0.68448 1.02231 1.10722 0.94376 0.22055 0.31172 0.06585 1.17434 0.81428 0.72658 0.60842 0.89860 0.85682 0.89069 0.20187 0.10312 0.19037 1.17433 0.81427 0.72630 0.60870 0.88873 0.88522 0.87245 0.18955 0.14408 0.14095 1.17437 0.81417 0.73497 0.62779 0.83922 0.86441 0.91571 0.13422 0.13428 0.18973 1.17436 0.81414 0.73376 0.64015 0.95316 0.79808 0.87091 0.23947 0.07402 0.13212 1.17431 0.81419 0.73587 0.63982 0.83230 0.94472 0.87576 0.07297 0.18153 0.13868 1.17426 0.81419 0.72972 0.67800 0.91491 0.94083 0.80331 0.13733 0.18575 0.09205 1.17436 0.81384 0.75501 0.42272 0.85346 0.81133 0.92970 0.00388 0.09468 -0.18363 1.17432 0.81380 0.75028 0.50515 0.87605 0.83894 0.90479 0.07261 0.13620 -0.16666 1.17453 0.81392 0.79010 0.21152 0.83864 0.78759 0.86893 0.17036 0.17016 0.06977 1.17422 0.81429 0.73110 0.67266 0.79801 0.91401 0.96503 0.04535 0.16818 0.16931 1.17452 0.81378 0.74962 0.33326 0.90353 0.80356 0.82998 0.05195 0.18784 0.17485 1.17437 0.81409 0.74993 0.54694 0.86309 0.82080 0.93679 0.10975 0.18057 0.18733 1.17439 0.81402 0.75501 0.55325 0.85294 0.80305 0.95273 0.11505 0.16987 0.17285 1.17448 0.81383 0.74526 0.32868 0.90787 0.83040 0.81377 0.01545 0.16346 0.18821 1.17444 0.81416 0.75862 0.51702 0.86340 0.80675 0.92475 0.13149 0.16902 0.05774 1.17442 0.81417 0.75607 0.52603 0.87559 0.82053 0.90604 0.17532 0.21341 -0.03591 0.51446 0.26295 0.51662 0.25581 0.51617 0.25463 0.51486 0.26319 0.51654 0.25972 0.51680 0.25930 0.51419 0.24092 0.51706 0.25627 0.51031 0.24827 0.50816 0.27644 0.50676 0.24125 0.50844 0.25297 0.49803 0.22302 0.50827 0.24185 0.51517 0.24393 0.51129 0.22127 0.51541 0.25520 0.51514 0.25236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N C 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 -0.260078 -0.066300 -0.168649 -0.465089 -0.444586 -0.428874 -0.430191 -0.410138 -0.470349 0.324654 0.094511 0.104484 -0.452167 -0.022894 -0.383662 -0.363165 0.018586 -0.217393 -0.225677 0.222587 0.227566 0.229204 0.221952 0.223748 0.223908 0.244889 0.226664 0.241420 0.215393 0.251987 0.238589 0.278954 0.249884 0.240895 0.267439 0.229395 0.232500 0.00000 1.17454836e-01 -3.17514520e-01 -1.97807323e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2985 -0.8070 -5.0278 5.1009 -98.0761 -109.4637 -114.4604 -2.0427 6.2007 -3.1775 9.2573 -2.1303 -7.1270 -2.0427 6.2007 -3.1775 -13.0607 18.8376 -30.9155 -20.2689 -71.6674 -35.9578 8.2706 -0.7996 7.3162 -5.0467 -8811.5437 -1015.9163 -1012.1769 183.3333 -21.4895 17.8446 -65.4567 62.7911 -72.5324 -1725.7251 -1654.7850 -323.5163 -71.6027 -25.2663 43.7272 0 -804.0846305 9.255E-9 8.869E-6 6.8825717,-1.5838129,-5.2987588,-1.5187129,4.6100462,-2.3623734 C01 [X(C16H18N2O1)] 0.1174548 -0.3175145 -1.9780732 @ -0.000001784 0.000012104 0.000010552 0.000019477 0.000024970 0.000021414 -0.000004701 -0.000000306 -0.000004340 0.000005658 -0.000000812 -0.000001092 -0.000009065 0.000006215 0.000012900 0.000023600 -0.000009919 -0.000019155 -0.000010307 -0.000031593 0.000010986 -0.000029727 -0.000011853 -0.000037271 -0.000001246 0.000008247 0.000003205 0.000000811 -0.000003420 0.000001733 0.000000002 0.000005686 0.000001424 0.000013422 0.000004018 -0.000012373 -0.000005321 0.000001515 -0.000002041 0.000002638 0.000001874 -0.000001867 0.000000676 -0.000002841 0.000002245 -0.000003030 0.000005052 0.000004301 0.000005079 0.000002875 -0.000007781 -0.000001512 -0.000000849 0.000003615 0.000000420 0.000003459 0.000007985 -0.000001474 -0.000000851 0.000000958 -0.000001413 -0.000009115 0.000000473 0.000000044 0.000000940 0.000008021 -0.000003903 0.000002855 0.000007852 -0.000005166 -0.000006642 0.000000174 0.000001055 -0.000004916 -0.000002686 -0.000000711 0.000005629 0.000004887 0.000001411 0.000004207 -0.000006818 0.000000359 -0.000006587 -0.000001370 0.000003211 -0.000004625 0.000001456 -0.000000002 -0.000004689 -0.000002366 0.000000631 -0.000002811 -0.000008813 0.000003760 0.000005579 -0.000007721 0.000001042 0.000002733 -0.000011094 -0.000001266 -0.000006482 0.000001296 0.000000280 0.000008688 0.000005217 -0.000001691 -0.000002652 0.000006861 -0.000001258 0.000004315 0.000009237 236.18399999999986 AuxInfo=1/0/N:18,19,4,5,14,17,15,16,6,7,8,13,9,10,11,12,2,3,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,14.3,15.3,16.3,19.1/rA:37O1NNCCCCCCC3C3C3CC2C3C3C2C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s3;s9;s10;s1s3s11;s3;s8;s10;s11;s13s14;s15;s16s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000203246 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,4,5,14,17,15,16,6,7,8,13,9,10,11,12,2,3,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,14.3,15.3,16.3,19.1/rA:37O1NNCCCCCCC3C3C3CC2C3C3C2C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s3;s9;s10;s1s3s11;s3;s8;s10;s11;s13s14;s15;s16s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1690.inp" -scrdir="/scratch/" chk=000203246-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 12 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 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 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 0 2 2 0 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 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| 0.000306 0.000059 0.084508 0.028458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.206170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.3360608583 226 528 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,4,5,14,17,15,16,6,7,8,13,9,10,11,12,2,3,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,14.3,15.3,16.3,19.1/rA:37O1NNCCCCCCC3C3C3CC2C3C3C2C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s3;s9;s10;s1s3s11;s3;s8;s10;s11;s13s14;s15;s16s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.965291 0.000000 2.374593 5.909140 0.000000 8.517631 2.453960 7.554826 0.000000 7.356147 2.465394 6.745158 1.565599 0.000000 8.379359 1.494548 7.270981 1.567581 2.468802 0.000000 6.472433 1.494912 5.882270 2.480398 1.572149 2.339432 0.000000 6.427804 1.497666 4.957620 3.140830 3.196433 2.471675 2.500078 0.000000 3.624093 6.374847 1.474367 7.791159 7.174873 7.586413 6.524472 5.165718 0.000000 3.606840 7.544191 2.334874 8.721490 7.968836 8.723437 7.481557 6.391985 1.521055 0.000000 2.497111 7.737828 2.306204 8.969218 8.002532 9.006599 7.442872 6.792657 2.394553 1.415351 0.000000 1.264920 6.776365 1.406219 8.269169 7.250410 8.146966 6.464615 5.989523 2.412557 2.375883 1.495410 0.000000 2.934906 4.972088 1.468042 6.942539 6.206621 6.409825 5.087011 4.184950 2.594533 3.764045 3.725801 2.519771 0.000000 5.083477 2.477509 3.567468 4.402797 4.026466 3.795702 3.025845 1.473841 3.966401 5.250694 5.557233 4.640855 2.711229 0.000000 4.886676 8.590841 3.723005 9.541326 8.873854 9.656288 8.560281 7.355690 2.656436 1.406287 2.449909 3.710875 5.119377 6.358516 0.000000 3.184216 8.924598 3.683964 9.988480 8.927821 10.161087 8.483393 8.043221 3.740494 2.465552 1.407856 2.619816 5.056461 6.859058 2.869040 0.000000 4.016727 3.573757 2.464201 5.535516 4.949079 4.972315 3.862241 2.707524 3.129021 4.427215 4.611320 3.572264 1.477448 1.233861 5.663490 5.947008 0.000000 5.261029 9.673638 4.690458 10.504753 9.715539 10.741826 9.478816 8.522042 3.894781 2.423391 2.795499 4.274517 6.149957 7.519797 1.417589 2.460233 6.791096 0.000000 4.572840 9.824239 4.678542 10.710335 9.741961 10.971851 9.446775 8.826319 4.316085 2.815154 2.418537 3.857832 6.127156 7.736922 2.469939 1.413994 6.912726 1.419362 0.000000 9.492839 3.368077 8.629692 1.103916 2.233131 2.224405 3.283926 4.206050 8.883707 9.781814 9.998851 9.298866 8.003268 5.480309 10.578730 10.974642 6.607163 11.505725 11.689554 0.000000 8.642835 2.991329 7.477933 1.105231 2.214599 2.214979 3.202443 3.159683 7.506098 8.390438 8.780895 8.242479 7.021376 4.458141 9.077856 9.791195 5.604029 10.056539 10.384186 1.779785 0.000000 6.916240 3.071759 6.283692 2.217887 1.104300 3.258386 2.226004 3.325542 6.594432 7.243932 7.303116 6.713425 5.978558 3.976146 8.055925 8.157396 4.795279 8.834877 8.882780 2.946943 2.359400 0.000000 7.860519 3.339562 7.530745 2.225597 1.104035 3.206951 2.220195 4.252905 8.058531 8.761794 8.666288 7.892046 6.999810 4.999746 9.675524 9.492221 5.833981 10.421517 10.339679 2.397513 2.989383 1.777893 0.000000 8.958566 2.114970 8.021575 2.203917 2.965187 1.106386 2.711604 3.386181 8.465864 9.620436 9.812469 8.851171 7.045744 4.567739 10.616225 10.957550 5.669568 11.684726 11.841656 2.413067 3.078142 3.947826 3.387223 0.000000 8.924122 2.152637 7.560392 2.251140 3.416104 1.103882 3.318504 2.604547 7.710906 8.920777 9.360125 8.568521 6.707341 4.027105 9.779525 10.570861 5.244052 10.944418 11.304586 2.812416 2.459684 4.038537 4.218691 1.786020 0.000000 5.381501 2.143799 4.932774 3.392921 2.253233 3.305597 1.102095 2.624400 5.688619 6.574468 6.429526 5.414639 4.211327 2.590599 7.709381 7.449626 3.142213 8.577448 8.465473 4.265769 3.917363 2.447106 2.855792 3.763403 4.169291 0.000000 6.921696 2.115338 6.585036 3.040961 2.209354 2.741146 1.105745 3.401245 7.375912 8.335789 8.178541 7.087101 5.666552 3.843158 9.477619 9.186827 4.562599 10.361540 10.233344 3.566194 3.967820 3.061262 2.381168 2.654829 3.787163 1.784337 0.000000 7.190792 2.108159 5.499761 3.638059 4.068020 2.688720 3.425892 1.107163 5.552703 6.884032 7.435433 6.671046 4.671022 2.114262 7.781540 8.742098 3.249713 9.036743 9.463506 4.613120 3.551564 4.272090 5.114879 3.552423 2.366211 3.673337 4.198159 0.000000 6.613156 2.192500 5.111739 2.861593 2.954143 2.748577 2.808218 1.120409 5.107722 6.176187 6.659305 6.066218 4.641417 2.106327 6.990787 7.831972 3.221804 8.112074 8.485973 3.949100 2.544795 2.777933 4.056884 3.809188 2.854700 2.914885 3.858925 1.786144 0.000000 4.297672 5.692295 2.136433 6.918430 6.423108 6.785472 5.918425 4.389289 1.108487 2.198200 3.154499 3.155156 2.900698 3.394836 3.049387 4.434568 2.874181 4.344252 4.902043 8.006770 6.543488 5.811265 7.361472 7.730345 6.856225 5.192827 6.859897 4.761678 4.184499 0.000000 4.321655 6.858184 2.141415 8.419105 7.938223 8.057070 7.199853 5.588160 1.109300 2.196351 3.162978 3.172459 2.934055 4.395967 3.038750 4.442396 3.552678 4.338088 4.903460 9.521648 8.117610 7.434166 8.871124 8.923593 8.062159 6.426959 8.027351 5.778468 5.637468 1.790507 0.000000 2.419076 5.186039 2.063930 7.185321 6.276512 6.671557 5.062582 4.691277 3.455522 4.363620 3.962929 2.524490 1.108181 3.268241 5.765968 5.139712 2.133525 6.625839 6.368727 8.192798 7.408043 6.118063 6.932631 7.181442 7.114808 4.109803 5.467086 5.296305 5.210836 3.841953 3.882061 0.000000 3.649295 5.499115 2.123107 7.622148 7.034061 6.910504 5.835120 4.672589 2.949266 4.215938 4.323243 3.223228 1.109534 3.250166 5.498375 5.658892 2.124799 6.595350 6.665100 8.682964 7.693228 6.885275 7.864783 7.508390 7.082683 5.061649 6.360427 4.928446 5.246551 3.368971 2.862158 1.785698 0.000000 5.791543 8.722690 4.288834 9.602326 9.103072 9.692796 8.847668 7.386149 2.968725 2.187162 3.451068 4.562159 5.559575 6.510303 1.095889 3.964886 5.940290 2.186888 3.461825 10.637876 9.041728 8.290484 9.972437 10.697711 9.696382 8.088548 9.819340 7.680806 6.970066 3.122450 3.103914 6.349576 5.832200 0.000000 3.014030 9.264804 4.198778 10.348044 9.169957 10.535380 8.686418 8.528877 4.565503 3.452889 2.174272 2.904636 5.423896 7.321850 3.963712 1.094878 6.378676 3.463417 2.198804 11.298371 10.247931 8.440453 9.631554 11.258707 11.036667 7.616912 9.288240 9.298572 8.375430 5.273940 5.285554 5.281419 6.064728 5.059594 0.000000 6.350809 10.544437 5.731337 11.246017 10.518989 11.542908 10.378355 9.349101 4.816194 3.418572 3.891270 5.369187 7.178676 8.425028 2.177630 3.446591 7.759766 1.095831 2.177714 12.226707 10.722137 9.596505 11.228820 12.519246 11.697699 9.515482 11.295074 9.819823 8.866409 5.168725 5.159333 7.698047 7.587150 2.512283 4.364577 0.000000 5.331045 10.785591 5.713298 11.581185 10.560999 11.916429 10.325882 9.832194 5.410362 3.910446 3.417612 4.781182 7.143346 8.763043 3.454844 2.178895 7.945463 2.178382 1.095438 12.528784 11.257245 9.673145 11.094078 12.774990 12.284459 9.336478 11.086613 10.502205 9.461101 5.981491 5.983333 7.305414 7.692676 4.356252 2.540248 2.496529 0.000000 C16H18N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,4,5,14,17,15,16,6,7,8,13,9,10,11,12,2,3,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,14.3,15.3,16.3,19.1/rA:37O1NNCCCCCCC3C3C3CC2C3C3C2C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s3;s9;s10;s1s3s11;s3;s8;s10;s11;s13s14;s15;s16s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7755161 0.1344152 0.1309191 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= 11325 NPrTT= 57744 LenC2= 9464 LenP2D= 30157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -803.777201057987 -803.863615863083 -0.086414805096 -803.915533912883 -0.051918049800 -803.501691785345 0.413842127538 -804.055520472928 -0.553828687583 -804.081862674913 -0.026342201985 -804.084216157149 -0.002353482236 -804.084378495873 -0.000162338724 -804.084408948298 -0.000030452425 -804.084672225151 -0.000263276853 -804.084672161333 0.000000063818 -804.084672226536 -0.000000065203 -804.084672936799 -0.000000710263 -804.084673026428 -0.000000089628 -804.084673027983 -0.000000001555 -804.084673028323 -0.000000000340 -804.084673028387 -0.000000000064 -804.084673028371 0.000000000015 -804.084673028 18 7.999362626826e+02 -4.426824336792e+03 1.544467340223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859123. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.10D+02 6.68D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.04D+02 2.25D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.66D-01 6.45D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.69D-04 1.05D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.40D-08 1.83D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.26D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.17D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.346 15.996 156.993 -21.001 16.217 162.176 352.032 26.225 289.253 -56.024 64.250 325.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485S Mon Nov 6 19:06:46 2017 -18.73169 -14.03525 -13.98996 -9.99698 -9.96024 -9.95362 -9.94611 -9.93111 -9.92163 -9.92103 -9.92058 -9.91797 -9.91739 -9.91657 -9.91147 -9.90943 -9.90932 -9.89392 -9.89121 -0.94509 -0.87437 -0.84776 -0.79276 -0.73405 -0.71360 -0.69722 -0.68238 -0.65537 -0.64796 -0.64668 -0.61625 -0.56694 -0.54706 -0.52260 -0.51823 -0.51137 -0.46662 -0.45609 -0.44687 -0.44295 -0.44119 -0.43142 -0.42323 -0.40721 -0.40118 -0.39310 -0.38349 -0.38019 -0.37576 -0.37142 -0.35849 -0.34884 -0.34582 -0.32577 -0.32345 -0.32250 -0.31373 -0.31093 -0.30124 -0.29654 -0.27705 -0.24163 -0.23726 -0.23236 -0.22983 -0.20934 -0.20415 -0.16623 -0.07127 -0.04946 -0.00311 0.01039 0.01476 0.06886 0.07337 0.08377 0.09460 0.09639 0.10151 0.10301 0.11196 0.11454 0.11817 0.12455 0.13031 0.13394 0.13530 0.14063 0.14262 0.14951 0.15597 0.16075 0.16509 0.17576 0.17850 0.18762 0.19083 0.19532 0.20559 0.21045 0.21435 0.22131 0.22343 0.22972 0.23893 0.24426 0.25193 0.25924 0.26663 0.26957 0.27268 0.27634 0.28276 0.28466 0.28731 0.30062 0.30275 0.30469 0.31584 0.31808 0.32666 0.33265 0.34349 0.34503 0.35306 0.35435 0.36125 0.36503 0.37800 0.38222 0.38559 0.39008 0.39875 0.40748 0.41065 0.41481 0.42045 0.42602 0.43669 0.44365 0.44874 0.45065 0.46537 0.47907 0.49145 0.50289 0.50786 0.52185 0.53557 0.54705 0.55639 0.57771 0.58680 0.61127 0.61225 0.62012 0.63333 0.65353 0.68018 0.69411 0.70592 0.72397 0.74605 0.77463 0.80140 0.81219 0.83587 0.85356 0.86797 0.86975 0.89260 0.89833 0.90682 0.91768 0.92697 0.94162 0.95655 0.97490 0.97668 0.98622 1.00746 1.01325 1.02631 1.04959 1.06731 1.07594 1.08894 1.10512 1.13166 1.13446 1.15055 1.15283 1.16958 1.17246 1.20001 1.21319 1.22665 1.25336 1.27251 1.28989 1.31838 1.36302 1.44275 1.47641 1.49777 1.51760 1.71109 22.28279 22.38090 22.49422 22.49819 22.56870 22.57109 22.58371 22.59508 22.60368 22.62334 22.64981 22.67487 22.67769 22.68454 22.78163 22.85604 31.48849 31.53430 41.57259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N C 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 -0.260027 -0.066373 -0.168459 -0.465201 -0.444650 -0.428707 -0.430158 -0.410118 -0.470634 0.324706 0.094558 0.104234 -0.452074 -0.022902 -0.383712 -0.363137 0.018577 -0.217425 -0.225609 0.222595 0.227589 0.229212 0.221960 0.223725 0.223893 0.244884 0.226662 0.241449 0.215435 0.252054 0.238621 0.278899 0.249845 0.240932 0.267467 0.229419 0.232469 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 19 O N N C C C C C C C C C C C C C C C C -0.260027 -0.066373 -0.168459 -0.015017 0.006522 0.018911 0.041388 0.046766 0.020041 0.324706 0.094558 0.104234 0.076671 -0.022902 -0.142779 -0.095671 0.018577 0.011994 0.006860 0.00000 1.04057921e-01 -1.59038887e+00 -1.21952546e+00 2.33346152e+02 1.59955382e+01 1.56992814e+02 -2.10009856e+01 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