Gaussian 09 GINC-KIMIK2028 CBGUSER 000211594 EM64L-G09RevD.01 19-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 268.2522999999998 0 1 AuxInfo=1/0/N:18,16,20,14,11,17,10,6,7,8,9,19,15,13,12,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:40SNNN2N2CCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s10;s3s4;s1s11;s12;s5s13;s14;s4;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23863.inp" -scrdir="/scratch/" chk=000211594.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 000211594 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 32 14 14 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 31.9720718 14.0030740 14.0030740 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 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 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 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 17 17 18 18 18 19 20 13 19 6 7 10 8 9 12 12 17 15 19 8 21 22 9 23 24 25 26 27 28 11 29 30 13 31 32 14 15 16 33 18 20 34 20 35 36 37 38 39 40 1.7472 1.7748 1.4994 1.5002 1.4987 1.4943 1.4957 1.4099 1.3811 1.3549 1.4213 1.3077 1.542 1.1114 1.1124 1.5412 1.112 1.112 1.1126 1.1142 1.1126 1.1157 1.5444 1.1105 1.1125 1.4763 1.1127 1.1135 1.4228 1.373 1.3901 1.0856 1.4831 1.4002 1.0906 1.402 1.0972 1.101 1.098 1.1033 1.0827 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 6 6 7 8 8 9 12 15 2 2 2 8 8 21 2 2 2 9 9 23 3 3 3 6 6 25 3 3 3 7 7 27 2 2 2 11 11 29 10 10 10 13 13 31 3 3 4 1 1 11 12 12 16 5 5 13 14 14 20 4 4 20 15 15 15 36 36 37 1 1 5 16 16 17 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 19 7 10 10 9 12 12 17 19 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 4 14 14 11 15 15 16 33 33 13 18 18 20 34 34 20 35 35 36 37 38 37 38 38 5 39 39 17 40 40 90.3986 109.4719 111.2879 111.0197 111.9267 117.9289 118.2363 118.1736 112.4809 109.1465 108.4704 112.9629 109.0698 109.7684 107.339 109.7172 112.9037 108.305 109.7435 108.6774 107.3768 109.1309 109.8943 110.9289 109.4156 109.8571 107.5905 109.4578 111.0788 109.328 110.4377 109.4284 107.0644 108.2825 113.5818 109.2665 110.2358 109.1034 106.2909 111.0347 110.1085 109.1992 110.1859 111.697 104.4169 117.0528 121.384 121.3436 120.3743 109.5151 130.1095 118.7403 120.4996 120.7491 114.8778 117.9873 127.1323 120.1937 119.8885 119.9177 123.3744 115.3418 121.2813 110.915 111.8732 111.5099 108.0288 106.7244 107.5592 112.7276 121.3674 125.9051 118.1566 121.0434 120.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 17 17 12 12 19 19 15 15 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 29 29 29 30 30 30 10 10 31 31 32 32 3 3 4 4 1 1 11 11 12 12 33 33 5 5 5 13 13 13 14 14 34 34 4 4 35 35 1 1 1 1 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 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 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 15 15 16 16 16 16 17 17 17 17 13 13 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 17 17 15 15 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 11 15 5 39 8 21 22 8 21 22 9 23 24 9 23 24 11 29 30 11 29 30 6 25 26 6 25 26 7 27 28 7 27 28 4 14 4 14 3 14 20 35 13 18 1 39 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 13 31 32 13 31 32 13 31 32 1 15 1 15 1 15 16 33 16 33 5 18 5 18 20 34 20 34 36 37 38 36 37 38 17 40 17 40 16 40 16 40 -179.6987 -0.0393 0.0195 -179.9755 -61.574 179.7012 60.834 175.3281 56.6032 -62.264 60.795 -61.9554 179.2767 -175.9483 61.3013 -57.4666 -82.3972 40.4009 158.8781 155.3958 -81.8061 36.6711 -58.0465 -178.0275 63.1242 159.7094 39.7284 -79.1199 57.1367 -65.0764 176.9888 -160.7465 77.0404 -40.8944 152.1804 -33.135 12.3256 -172.9898 173.0489 -1.638 1.1214 -179.4449 -0.0382 -179.5028 0.0058 -179.9994 59.4669 179.7424 -62.3541 177.8171 -61.9073 55.9961 -64.8397 55.4358 173.3392 -57.7113 64.8847 -177.5018 66.8907 -170.5133 -52.8997 -175.9623 -53.3663 64.2472 -178.5739 59.1165 -54.978 56.6178 -65.6918 -179.7862 -59.7458 177.9445 63.8501 87.3558 -92.2245 -150.3796 30.0401 -34.799 145.6207 -173.1433 5.657 1.3132 -179.8864 0.0515 179.4585 179.6674 -0.9257 -0.4241 179.5897 -179.2213 0.7925 101.1751 -138.1313 -17.6241 -78.2157 42.4779 162.9852 -0.0864 -179.9775 179.8998 0.0087 -0.2673 179.6241 -179.6684 0.2229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11078 LenP2D= 34785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.30D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00041 0.00061 0.00126 0.00386 0.00431 0.00560 0.00716 0.00839 0.01314 0.01601 0.01619 0.01789 0.01932 0.01983 0.02068 0.02115 0.02157 0.02171 0.02538 0.02611 0.02945 0.03360 0.04016 0.04068 0.04483 0.04502 0.04730 0.05135 0.05358 0.05427 0.05552 0.05659 0.05982 0.06183 0.07283 0.07635 0.07836 0.08679 0.08820 0.08898 0.08944 0.09129 0.09209 0.09567 0.09911 0.12561 0.12681 0.12967 0.14345 0.15213 0.15927 0.15984 0.16004 0.16042 0.16059 0.16081 0.16396 0.16736 0.18355 0.20513 0.21354 0.21896 0.22108 0.22247 0.22448 0.23579 0.24204 0.24904 0.25599 0.26855 0.27183 0.27548 0.28459 0.28969 0.30265 0.31053 0.31279 0.31983 0.32087 0.32114 0.32265 0.32323 0.32330 0.32377 0.32389 0.32427 0.32462 0.32516 0.32730 0.32827 0.33415 0.33662 0.33993 0.34149 0.34376 0.34705 0.34813 0.35292 0.35595 0.35697 0.35893 0.39290 0.40214 0.41674 0.43670 0.44139 0.45378 0.46616 0.46739 0.47847 0.53198 0.55621 0.64813 RFO step: Lambda=-1.11748162D-08. 1 2 0.00121930 0.00000072 0.00000064 0.00000043 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 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.43536 3.44712 2.80189 2.81232 2.79905 2.77838 2.79226 2.63706 2.60337 2.56893 2.67011 2.48831 2.91766 2.08804 2.11813 2.90541 2.11508 2.08933 2.08046 2.10046 2.09962 2.07950 2.93817 2.11554 2.09025 2.84558 2.08941 2.08853 2.71219 2.63305 2.65597 2.06495 2.84906 2.67878 2.07098 2.66644 2.07311 2.08751 2.08251 2.08813 2.05892 2.06603 1.52332 1.91816 1.97628 1.96322 1.98398 2.16939 2.11570 2.07469 1.96170 1.93497 1.91109 1.94181 1.89130 1.89914 1.88413 1.92792 1.94715 1.89424 1.90337 1.90364 1.88662 1.92931 1.93112 1.92233 1.89306 1.89780 1.88928 1.92990 1.90958 1.87974 1.89808 1.94496 1.90118 1.95979 1.96068 1.88194 1.90405 1.88900 1.86450 1.96513 1.92042 1.87958 1.89237 1.94266 1.86097 2.02705 2.14767 2.10844 2.09588 1.92151 2.26515 2.07561 2.12438 2.08312 2.01474 2.05687 2.21158 2.09880 2.08366 2.10070 2.16432 2.01156 2.10731 1.92499 1.95467 1.92607 1.89513 1.87036 1.89019 2.00348 2.09412 2.18558 2.04432 2.12784 2.11099 -3.11122 -0.00439 0.00171 -3.13645 -1.02525 -3.11116 1.09075 3.04610 0.96019 -1.12108 1.03148 -1.08867 3.11768 -3.03255 1.13048 -0.94634 -1.28837 0.86555 2.91538 2.80700 -1.32226 0.72757 -0.92654 -3.02395 1.17107 2.39354 0.29614 -1.79203 0.93692 -1.15326 3.06586 -2.37704 1.81597 -0.24810 3.11212 -0.03655 0.16183 -2.98684 3.11734 -0.01735 0.00127 3.14153 -0.00521 3.13618 0.00148 3.13943 0.96284 3.08290 -1.14942 3.06057 -1.10256 0.94831 -1.17812 0.94194 2.99281 -0.97484 1.12224 -3.06498 1.17104 -3.01507 -0.91910 -3.05535 -0.95827 1.13770 -3.06076 1.10933 -0.91257 1.03711 -1.07598 -3.09789 -0.98546 -3.09856 1.16272 1.39745 -1.70165 -2.75669 0.42740 -0.71505 2.46903 -3.11340 0.04191 0.02080 -3.10708 0.00637 -3.13500 3.10882 -0.03255 -0.00813 -3.14120 3.12008 -0.01299 1.00247 3.11520 -1.06078 -2.13935 -0.02662 2.08059 -0.00698 -3.13888 3.12601 -0.00589 0.01094 -3.14024 -3.12925 0.00275 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00021 0.00019 0.00027 0.00032 0.00013 0.00022 0.00027 0.00020 0.00029 0.00034 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00042 0.00037 0.00029 0.00036 0.00031 0.00023 0.00037 0.00033 0.00024 0.00198 0.00215 0.00207 0.00224 0.00212 0.00228 0.00001 -0.00015 -0.00005 -0.00021 0.00010 0.00000 -0.00005 -0.00015 -0.00002 -0.00006 0.00013 0.00010 -0.00187 -0.00193 -0.00193 -0.00176 -0.00183 -0.00183 0.00002 -0.00003 0.00005 0.00000 0.00006 0.00011 -0.00011 -0.00006 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 -0.00004 0.00011 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00006 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00004 0.00004 0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00005 0.00003 0.00005 0.00003 0.00007 0.00010 0.00009 -0.00003 0.00001 -0.00001 -0.00012 -0.00022 -0.00020 -0.00085 -0.00094 -0.00092 0.00008 0.00008 0.00005 0.00079 0.00079 0.00076 0.00018 0.00020 -0.00060 -0.00057 0.00006 0.00003 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 0.00001 0.00004 0.00012 0.00014 0.00002 0.00010 0.00011 0.00004 0.00012 0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00034 0.00029 0.00026 0.00032 0.00027 0.00024 0.00033 0.00028 0.00025 0.00152 0.00158 0.00157 0.00163 0.00159 0.00166 -0.00006 -0.00009 -0.00004 -0.00006 0.00004 0.00011 -0.00002 0.00005 0.00001 0.00000 0.00003 0.00003 -0.00120 -0.00122 -0.00124 -0.00127 -0.00130 -0.00132 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00004 3.43540 3.44708 2.80188 2.81230 2.79904 2.77837 2.79224 2.63705 2.60335 2.56894 2.67011 2.48834 2.91767 2.08805 2.11813 2.90544 2.11508 2.08933 2.08044 2.10045 2.09961 2.07950 2.93816 2.11555 2.09025 2.84558 2.08942 2.08852 2.71220 2.63303 2.65596 2.06495 2.84908 2.67879 2.07098 2.66643 2.07311 2.08750 2.08253 2.08813 2.05892 2.06603 1.52332 1.91819 1.97630 1.96326 1.98394 2.16951 2.11574 2.07468 1.96169 1.93494 1.91108 1.94182 1.89132 1.89917 1.88413 1.92793 1.94716 1.89424 1.90335 1.90364 1.88663 1.92931 1.93114 1.92227 1.89312 1.89777 1.88928 1.92988 1.90958 1.87976 1.89809 1.94494 1.90120 1.95978 1.96068 1.88194 1.90408 1.88899 1.86449 1.96512 1.92046 1.87955 1.89240 1.94262 1.86100 2.02704 2.14768 2.10844 2.09593 1.92150 2.26511 2.07562 2.12438 2.08311 2.01476 2.05695 2.21148 2.09879 2.08366 2.10070 2.16432 2.01156 2.10731 1.92499 1.95462 1.92611 1.89514 1.87038 1.89018 2.00349 2.09415 2.18554 2.04432 2.12784 2.11099 -3.11120 -0.00443 0.00173 -3.13644 -1.02522 -3.11112 1.09080 3.04604 0.96014 -1.12113 1.03144 -1.08871 3.11764 -3.03251 1.13053 -0.94631 -1.28830 0.86565 2.91547 2.80697 -1.32226 0.72756 -0.92666 -3.02416 1.17088 2.39269 0.29520 -1.79295 0.93700 -1.15317 3.06591 -2.37625 1.81676 -0.24734 3.11229 -0.03635 0.16123 -2.98741 3.11740 -0.01732 0.00127 3.14149 -0.00523 3.13609 0.00147 3.13944 0.96288 3.08302 -1.14928 3.06059 -1.10246 0.94843 -1.17807 0.94206 2.99295 -0.97484 1.12223 -3.06497 1.17104 -3.01508 -0.91909 -3.05535 -0.95828 1.13771 -3.06042 1.10962 -0.91232 1.03744 -1.07571 -3.09765 -0.98514 -3.09828 1.16297 1.39897 -1.70007 -2.75512 0.42903 -0.71346 2.47069 -3.11346 0.04182 0.02076 -3.10714 0.00641 -3.13489 3.10880 -0.03250 -0.00812 -3.14120 3.12011 -0.01297 1.00127 3.11398 -1.06202 -2.14063 -0.02791 2.07927 -0.00695 -3.13889 3.12605 -0.00589 0.01091 -3.14023 -3.12924 0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007420 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.493019e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 17 17 18 18 18 19 20 13 19 6 7 10 8 9 12 12 17 15 19 8 21 22 9 23 24 25 26 27 28 11 29 30 13 31 32 14 15 16 33 18 20 34 20 35 36 37 38 39 40 1.8179 1.8241 1.4827 1.4882 1.4812 1.4703 1.4776 1.3955 1.3776 1.3594 1.413 1.3168 1.544 1.1049 1.1209 1.5375 1.1193 1.1056 1.1009 1.1115 1.1111 1.1004 1.5548 1.1195 1.1061 1.5058 1.1057 1.1052 1.4352 1.3933 1.4055 1.0927 1.5077 1.4176 1.0959 1.411 1.097 1.1047 1.102 1.105 1.0895 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 6 6 7 8 8 9 12 15 2 2 2 8 8 21 2 2 2 9 9 23 3 3 3 6 6 25 3 3 3 7 7 27 2 2 2 11 11 29 10 10 10 13 13 31 3 3 4 1 1 11 12 12 16 5 5 13 14 14 20 4 4 20 15 15 15 36 36 37 1 1 5 16 16 17 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 19 7 10 10 9 12 12 17 19 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 4 14 14 11 15 15 16 33 33 13 18 18 20 34 34 20 35 35 36 37 38 37 38 38 5 39 39 17 40 40 87.2798 109.9022 113.2325 112.4844 113.6735 124.2971 121.2205 118.8708 112.3973 110.8656 109.4972 111.2576 108.3637 108.8129 107.9525 110.4619 111.5634 108.5318 109.055 109.0708 108.0953 110.5414 110.6447 110.1413 108.4642 108.7359 108.2478 110.575 109.411 107.7013 108.7519 111.4382 108.9296 112.2878 112.3386 107.8271 109.0938 108.2317 106.828 112.5939 110.032 107.6919 108.425 111.3062 106.6258 116.1413 123.0526 120.8048 120.0852 110.0946 129.7836 118.9237 121.7178 119.3539 115.4361 117.8498 126.7141 120.2522 119.3848 120.3611 124.0061 115.2539 120.7399 110.2937 111.9943 110.3555 108.583 107.1638 108.2999 114.7912 119.984 125.2245 117.1308 121.9161 120.9507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 17 17 12 12 19 19 15 15 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 29 29 29 30 30 30 10 10 31 31 32 32 3 3 4 4 1 1 11 11 12 12 33 33 5 5 5 13 13 13 14 14 34 34 4 4 35 1 1 1 1 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 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 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 15 15 16 16 16 16 17 17 17 13 13 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 17 17 15 15 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 11 15 5 39 8 21 22 8 21 22 9 23 24 9 23 24 11 29 30 11 29 30 6 25 26 6 25 26 7 27 28 7 27 28 4 14 4 14 3 14 20 35 13 18 1 39 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 13 31 32 13 31 32 13 31 32 1 15 1 15 1 15 16 33 16 33 5 18 5 18 20 34 20 34 36 37 38 36 37 38 17 40 17 40 16 40 16 -178.2597 -0.2517 0.0981 -179.7054 -58.7427 -178.2563 62.4956 174.5286 55.015 -64.2332 59.0996 -62.3764 178.6302 -173.7521 64.7719 -54.2216 -73.8181 49.5926 167.0391 160.8292 -75.76 41.6864 -53.087 -173.2593 67.0976 137.1398 16.9675 -102.6756 53.6815 -66.0767 175.6606 -136.1944 104.0475 -14.2152 178.3112 -2.0941 9.2722 -171.1331 178.6105 -0.9941 0.0725 179.9963 -0.2987 179.6897 0.0846 179.8762 55.1665 176.6371 -65.8567 175.3575 -63.1719 54.3343 -67.5012 53.9694 171.4756 -55.8541 64.2997 -175.6102 67.0955 -172.7508 -52.6607 -175.0585 -54.9048 65.1853 -175.3684 63.5602 -52.2866 59.4223 -61.6492 -177.496 -56.463 -177.5344 66.6188 80.0683 -97.4971 -157.9466 24.488 -40.9696 141.465 -178.3845 2.4012 1.1919 -178.0224 0.3652 -179.622 178.1221 -1.8651 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:18,16,20,14,11,17,10,6,7,8,9,19,15,13,12,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:40SNNN2N2CCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s10;s3s4;s1s11;s12;s5s13;s14;s4;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827643 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9.240002 1.507658 10.533917 10.914264 0.000000 1.824137 6.174086 9.048178 11.018722 1.316758 6.967990 7.056327 8.392520 8.456277 4.757586 3.993092 10.384993 2.513471 11.224658 2.268950 12.559331 12.330885 3.655670 0.000000 11.859031 7.034056 4.207544 2.446341 12.834221 6.402986 6.289882 5.220110 5.091458 8.354672 9.436126 2.813993 10.791979 2.447926 11.559886 1.417551 1.411017 11.339720 13.098719 0.000000 5.653363 2.124356 3.416373 5.722090 6.177167 1.104945 3.393720 2.163252 3.883436 2.691597 2.777016 4.585001 4.136372 4.963017 4.783539 6.344212 6.899218 4.555255 6.633076 7.228990 0.000000 6.269070 2.158659 2.786749 4.737292 6.691040 1.120866 2.727369 2.180895 3.320436 2.797340 3.666069 3.768033 4.839277 4.277491 5.376888 5.542919 5.854629 5.091951 7.162798 6.254713 1.800201 0.000000 6.096588 2.166076 2.785777 3.977888 7.178932 2.731686 1.119250 3.323170 2.177191 2.797049 4.299071 3.736721 5.295913 4.903868 6.130831 5.978458 5.207222 6.379663 7.257867 6.129891 3.746795 2.547436 0.000000 5.299958 2.117338 3.425286 4.684282 6.998335 3.385358 1.105627 3.889772 2.167270 2.661500 3.982800 4.557763 4.949431 5.860433 6.077602 6.986945 5.997260 6.703174 6.771938 7.069459 4.221507 3.735465 1.801069 0.000000 7.952607 3.429072 2.124873 4.022251 8.618664 2.161612 3.869119 1.100934 3.416522 4.627435 5.146140 2.667035 6.560790 2.582614 7.232349 3.945830 4.951308 6.893963 9.047633 4.986824 2.494535 2.448202 4.095130 4.913307 0.000000 7.114676 2.781181 2.126626 4.288650 8.255875 2.172957 3.350563 1.111513 2.793821 4.118526 4.478796 3.148325 5.983279 3.578626 6.926438 4.944752 5.424537 6.926607 8.459335 5.760738 2.445187 3.092130 4.045231 4.156990 1.792726 0.000000 6.927667 2.758709 2.123441 3.409505 8.645215 3.323584 2.167167 2.776113 1.111072 4.091220 5.000872 3.120123 6.344384 4.345471 7.523475 5.462771 4.708199 7.935142 8.515590 5.639148 4.127172 4.025262 3.089053 2.454333 3.791527 2.642620 0.000000 7.753776 3.448558 2.093564 2.243234 9.274815 3.868474 2.193517 3.391074 1.100425 4.649882 5.918950 2.554693 7.144304 3.989076 8.190819 4.850768 3.521590 8.507514 9.202016 4.687382 4.910601 4.100203 2.483402 2.556744 4.204639 3.780935 1.799635 0.000000 4.005007 2.169725 4.613848 6.475165 4.497212 2.703220 2.896954 4.180989 4.304158 1.119497 2.193051 5.820021 2.793441 6.648270 3.388142 7.907621 7.717724 3.648333 4.803786 8.409063 2.942531 2.561957 2.781344 3.230478 4.802232 4.700545 4.806399 5.027590 0.000000 3.191681 2.102520 4.804163 6.571103 4.727986 3.397640 2.558158 4.592456 3.991492 1.106114 2.171876 6.111289 2.751377 7.177300 3.867204 8.448271 7.897170 4.689483 4.537633 8.792180 3.738001 3.709417 2.925071 2.273769 5.491223 4.813414 4.186377 4.668718 1.787101 0.000000 3.779856 2.813571 5.250669 7.532506 4.149319 2.877220 4.255315 4.184721 5.233161 2.194921 1.105666 6.548500 2.131295 7.090580 2.783487 8.474723 8.795011 2.897553 4.594465 9.274408 2.172295 3.360281 4.649585 4.652543 4.662149 4.224809 5.319858 6.244481 2.538388 3.091932 0.000000 3.005609 2.689978 5.326486 7.523412 4.490412 3.460406 3.962491 4.504727 4.893604 2.164103 1.105203 6.714771 2.167569 7.494090 3.430134 8.885721 8.859770 4.185683 4.416253 9.527638 3.100498 4.233393 4.674757 3.991684 5.281247 4.256800 4.680584 5.876916 3.089829 2.517425 1.772918 0.000000 9.837979 5.125507 2.781547 3.440217 10.527225 4.001529 5.136561 2.723029 4.242679 6.413440 7.078232 2.214265 8.490620 1.092724 9.147792 2.162205 3.861963 8.745028 10.958554 3.433535 4.454265 4.039348 5.210970 6.161411 1.966094 3.229016 4.664379 4.638964 6.518907 7.178829 6.624651 7.182302 0.000000 12.147395 7.336337 4.645092 3.916849 12.832712 6.327019 7.014492 5.077599 5.934407 8.634806 9.456830 3.441617 10.843766 2.165168 11.474325 1.095913 3.418136 11.023350 13.267398 2.186531 6.882558 6.180181 6.910683 7.968837 4.422779 5.567580 6.413868 5.914713 8.647440 9.303189 9.047699 9.581296 2.478904 0.000000 11.533270 6.967071 4.432864 2.079430 12.789903 6.781675 5.848714 5.805054 4.675596 8.212343 9.484103 3.323715 10.751136 3.865542 11.637943 3.422645 1.097042 11.663645 12.867395 2.185614 7.779389 6.671826 5.668636 6.344910 5.969156 6.316888 5.220389 3.858561 8.325111 8.377976 9.575686 9.530802 4.957946 4.349329 0.000000 4.696630 6.121405 8.482295 10.651430 2.783488 6.011555 7.383667 7.402780 8.562810 5.046181 4.038566 9.654417 3.314534 10.009765 2.156055 11.307411 11.828368 1.104661 4.000921 12.188097 5.259307 5.984775 7.425106 7.703133 7.583825 7.607389 8.805570 9.481203 4.715399 5.672516 3.568502 4.822179 9.430722 11.731781 12.616151 0.000000 4.515452 4.517494 6.729540 8.879880 3.437416 4.266790 5.774185 5.675478 6.890427 3.613180 2.864711 7.875512 2.755145 8.239769 2.175307 9.535725 10.043073 1.102018 4.443723 10.398238 3.569519 4.196314 5.788844 6.233123 5.856857 5.980853 7.209809 7.805612 3.225485 4.442159 2.205002 3.797214 7.698772 9.991202 10.842913 1.791817 0.000000 4.686860 5.631338 7.929405 9.901130 2.807762 5.575951 6.654788 7.070293 7.955239 4.461829 3.988967 9.034667 3.297850 9.479420 2.157086 10.710068 11.038293 1.104992 4.013714 11.463706 5.098426 5.275297 6.458666 6.978556 7.281126 7.503533 8.389556 8.744838 3.789951 5.024256 3.709921 5.009796 9.038881 11.198699 11.751524 1.778121 1.788898 0.000000 2.549718 7.153537 10.030225 11.943146 2.139135 8.014034 7.949537 9.427253 9.360721 5.738750 5.036813 11.366627 3.581123 12.248999 3.315461 13.575385 13.256830 4.620543 1.089534 14.071017 7.708705 8.202131 8.141184 7.570393 10.109328 9.478716 9.396528 10.058832 5.785079 5.398631 5.673628 5.380425 12.011938 14.305361 13.748309 4.859464 5.477808 4.879201 0.000000 12.932013 8.117338 5.299225 3.425627 13.885669 7.479467 7.335951 6.300741 6.140159 9.423686 10.521440 3.906648 11.867637 3.449380 12.615898 2.200780 2.184728 12.365851 14.160033 1.093294 8.294808 7.289743 7.131841 8.084867 6.017097 6.826406 6.671829 5.660847 9.446788 9.845611 10.351298 10.620666 4.350421 2.549545 2.534049 13.211414 11.423037 12.456236 15.127434 0.000000 1.0855242 0.0939368 0.0892723 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= 229 229 229 230 230 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11046 LenP2D= 34654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.54D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1199.10494171193 -1199.09581889004 0.009122821893 -1199.33885369225 -0.243034802216 -1199.39993089329 -0.061077201039 -1199.45397393282 -0.054043039529 -1199.45594135622 -0.001967423405 -1199.45624417387 -0.000302817641 -1199.45636911063 -0.000124936764 -1199.45637276890 -0.000003658268 -1199.45640049608 -0.000027727184 -1199.45640033413 0.000000161955 -1199.45640073014 -0.000000396009 -1199.45640088894 -0.000000158808 -1199.45640090689 -0.000000017947 -1199.45640090789 -0.000000001003 -1199.45640090798 -0.000000000084 -1199.45640090796 0.000000000016 -1199.45640091 17 1.194825770230e+03 -5.936609029882e+03 1.978401015960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76753756e-01 5.85634253e-01 1.95314126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 7 7 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 0.000149191 -0.045144073 0.009312249 -0.001506310 0.002741146 -0.019087385 -0.000374386 -0.006408797 0.015148229 -0.010559249 0.002524250 -0.000089494 0.001703654 0.020605389 -0.004053600 -0.001850292 -0.004370644 0.012490573 0.000892545 -0.003991696 0.011246425 0.000234179 0.005560331 -0.007704936 0.003961562 -0.002011329 -0.012449661 0.008282201 -0.006847699 0.010740782 0.010148515 0.002825510 0.009369554 -0.001575927 -0.007595548 -0.009508874 -0.001475614 0.007059280 0.004602726 -0.007054341 -0.000720502 0.001324204 -0.023777385 0.004568302 -0.010230743 0.004019983 0.009944117 0.003338714 0.000936278 -0.005289765 -0.000026863 0.002860616 0.014158629 -0.001544697 -0.002398399 -0.000323745 -0.000781720 0.008922546 -0.005254449 -0.001961476 0.002714414 -0.001926362 -0.001366053 0.000809937 -0.001314241 -0.003932004 0.000500401 0.003429292 -0.001886026 0.001167454 0.003444522 0.001012104 -0.004826229 -0.006504939 -0.001323495 -0.000412632 -0.001078239 -0.002115972 -0.000793333 0.002213463 -0.000266838 -0.002398373 0.007219033 0.006319682 0.001199002 0.003261259 -0.002032916 0.002181396 0.002877428 0.002979760 -0.002072326 -0.002094859 -0.004010589 0.000269831 0.001361642 -0.006389798 0.000013414 0.004849333 0.000466484 0.001068210 0.003372018 0.000583255 0.000385189 0.000434281 0.000203053 0.001385102 0.003009311 0.003133102 0.004702968 0.001123986 -0.000547777 -0.000857665 -0.003516043 0.000376628 -0.003558826 -0.001805044 -0.000774637 0.006982700 -0.000384547 -0.000561969 0.045144073 0.007246468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.46697262604 -1199.46849550543 -0.001522879385 -1199.46850069095 -0.000005185524 -1199.46850512178 -0.000004430829 -1199.46850772151 -0.000002599732 -1199.46859437253 -0.000086651017 -1199.46859472335 -0.000000350822 -1199.46859454342 0.000000179932 -1199.46859478269 -0.000000239273 -1199.46859478929 -0.000000006596 -1199.46859478941 -0.000000000120 -1199.46859478944 -0.000000000031 -1199.46859478945 -0.000000000013 -1199.46859479 13 1.194431423246e+03 -5.917261206165e+03 1.968932153261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V -88.120227 -14.020256 -14.008662 -13.998229 -13.982923 -9.971788 -9.958810 -9.944769 -9.944380 -9.938881 -9.930386 -9.930331 -9.928122 -9.923195 -9.919928 -9.918147 -9.915392 -9.905591 -9.900266 -9.897127 -7.721832 -5.743190 -5.739138 -5.733950 -0.890800 -0.888038 -0.854028 -0.824303 -0.748652 -0.721946 -0.713234 -0.702126 -0.698822 -0.676045 -0.634603 -0.613164 -0.600590 -0.575618 -0.556355 -0.547516 -0.528138 -0.508298 -0.487761 -0.482005 -0.449498 -0.439009 -0.437088 -0.426418 -0.420692 -0.412310 -0.408350 -0.397881 -0.393752 -0.389102 -0.386224 -0.373063 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57.385015 80.070155 80.070177 80.072234 80.071287 495.249440 1.194431423246D+03 PT12535.600S 2017-11-19T12:28:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S N N 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 0.286597 -0.084644 -0.143000 -0.083682 -0.028688 -0.347826 -0.376687 -0.380053 -0.380983 -0.346373 -0.488513 0.229254 -0.285983 -0.311377 0.267513 -0.189887 -0.358009 -0.782348 -0.484815 -0.212705 0.197693 0.199982 0.195009 0.212644 0.192787 0.224144 0.216874 0.252385 0.205635 0.225991 0.223863 0.245141 0.217650 0.234033 0.234513 0.239658 0.220650 0.259188 0.272145 0.232225 0.00000 -9.97179 -9.95881 -9.94477 -9.94438 -9.93888 -9.93039 -9.93033 -9.92812 -9.92320 -9.91993 -9.91815 -9.91539 -9.90559 -9.90027 -9.89713 -7.72183 -5.74319 -5.73914 -5.73395 -0.89080 -0.88804 -0.85403 -0.82430 -0.74865 -0.72195 -0.71323 -0.70213 -0.69882 -0.67605 -0.63460 -0.61316 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22730 0.97837 1.00718 1.08862 0.86712 1.79347 1.79785 1.80379 0.21107 0.21036 0.21001 0.64151 0.69911 0.76704 0.41694 0.51787 0.78586 1.15941 0.83087 0.83110 0.75805 0.89632 0.94870 1.16342 0.06041 0.07522 0.35204 1.15911 0.83116 0.81174 0.70625 0.96468 0.97512 1.15322 0.10973 0.10394 0.33304 1.15967 0.83043 0.87827 0.73835 0.97390 1.07701 0.89824 0.04132 0.27008 0.24089 1.15981 0.83031 0.89295 0.73751 1.00663 1.00355 0.90250 0.16936 0.01727 0.28563 1.17432 0.81417 0.73151 0.62871 0.88306 0.82267 0.92927 0.06123 0.10229 0.18360 1.17434 0.81418 0.73267 0.62398 0.85994 0.89174 0.87967 0.06709 0.15846 0.16192 1.17428 0.81419 0.73031 0.64519 0.85640 0.89274 0.89721 0.06236 0.13933 0.17411 1.17427 0.81418 0.73045 0.64567 0.90005 0.80294 0.94667 0.08143 0.10472 0.19195 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AuxInfo=1/0/N:18,16,20,14,11,17,10,6,7,8,9,19,15,13,12,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:40SNNN2N2CCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s10;s3s4;s1s11;s12;s5s13;s14;s4;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000211594 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2522999999998 0 1 AuxInfo=1/0/N:18,16,20,14,11,17,10,6,7,8,9,19,15,13,12,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:40SNNN2N2CCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s10;s3s4;s1s11;s12;s5s13;s14;s4;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16657.inp" -scrdir="/scratch/" chk=000211594-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 000211594 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 32 14 14 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 31.9720718 14.0030740 14.0030740 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 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 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| 0.000084 0.000028 0.078585 0.016629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.4290465037 248 572 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:18,16,20,14,11,17,10,6,7,8,9,19,15,13,12,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:40SNNN2N2CCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s10;s3s4;s1s11;s12;s5s13;s14;s4;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856398 0.000000 7.729357 2.886769 0.000000 9.680435 4.977790 2.353565 0.000000 2.660012 6.082283 8.872556 10.905029 0.000000 5.872938 1.482695 2.477596 4.735962 6.617211 0.000000 5.692223 1.488216 2.478684 4.016789 7.083640 2.432174 0.000000 7.162796 2.492578 1.470253 3.744570 8.100186 1.543961 2.896923 0.000000 7.001011 2.485634 1.477599 2.775829 8.481430 2.891194 1.537474 2.467696 0.000000 3.583720 1.481195 4.304257 6.293391 4.665853 2.474861 2.468754 3.832951 3.819251 0.000000 2.883882 2.521554 5.295255 7.483960 3.834406 3.144278 3.829803 4.464771 4.967434 1.554813 0.000000 9.099806 4.254777 1.395472 1.377643 10.167442 3.700478 3.672846 2.534006 2.503636 5.630498 6.656946 0.000000 1.817914 3.856555 6.695785 8.803815 2.372563 4.521516 4.981505 5.923045 6.275561 2.546355 1.505814 8.042870 0.000000 10.034620 5.199467 2.488364 2.446004 10.875803 4.293802 4.894335 3.007072 3.836104 6.540337 7.399940 1.435232 8.806062 0.000000 2.643247 4.881897 7.603646 9.704435 1.412963 5.276731 6.005809 6.754552 7.337232 3.546372 2.625648 8.889315 1.393348 9.534988 0.000000 11.379377 6.531140 3.745641 2.820998 12.200867 5.662407 6.073763 4.410273 4.945880 7.857531 8.778799 2.446727 10.166689 1.405480 10.869928 0.000000 11.023630 6.306958 3.603428 1.359421 12.180551 5.951228 5.349141 4.886332 4.132801 7.606471 8.799488 2.356785 10.116479 2.769427 10.970597 2.413438 0.000000 4.126011 5.203767 7.614843 9.727152 2.501963 5.177079 6.391336 6.639197 7.630321 4.067409 3.258849 8.795033 2.593480 9.240003 1.507657 10.533917 10.914265 0.000000 1.824138 6.174085 9.048177 11.018722 1.316758 6.967990 7.056327 8.392519 8.456277 4.757585 3.993092 10.384992 2.513470 11.224657 2.268951 12.559330 12.330885 3.655669 0.000000 11.859030 7.034056 4.207544 2.446341 12.834221 6.402985 6.289882 5.220109 5.091457 8.354671 9.436126 2.813993 10.791979 2.447926 11.559886 1.417552 1.411016 11.339721 13.098719 0.000000 5.653363 2.124356 3.416372 5.722090 6.177167 1.104945 3.393720 2.163252 3.883436 2.691596 2.777016 4.585001 4.136372 4.963017 4.783539 6.344212 6.899218 4.555255 6.633076 7.228990 0.000000 6.269069 2.158659 2.786749 4.737292 6.691041 1.120865 2.727369 2.180895 3.320436 2.797340 3.666070 3.768032 4.839277 4.277491 5.376888 5.542918 5.854628 5.091951 7.162798 6.254713 1.800200 0.000000 6.096588 2.166076 2.785777 3.977888 7.178932 2.731686 1.119250 3.323169 2.177191 2.797049 4.299071 3.736721 5.295913 4.903868 6.130831 5.978457 5.207222 6.379663 7.257867 6.129891 3.746795 2.547436 0.000000 5.299958 2.117338 3.425286 4.684282 6.998336 3.385358 1.105627 3.889772 2.167270 2.661500 3.982801 4.557763 4.949432 5.860433 6.077603 6.986944 5.997260 6.703174 6.771938 7.069458 4.221507 3.735465 1.801068 0.000000 7.952607 3.429073 2.124873 4.022252 8.618664 2.161612 3.869118 1.100934 3.416522 4.627435 5.146140 2.667035 6.560790 2.582614 7.232348 3.945830 4.951308 6.893963 9.047633 4.986824 2.494535 2.448202 4.095130 4.913307 0.000000 7.114676 2.781182 2.126626 4.288651 8.255876 2.172957 3.350562 1.111514 2.793820 4.118527 4.478796 3.148325 5.983280 3.578626 6.926438 4.944751 5.424537 6.926607 8.459335 5.760737 2.445188 3.092130 4.045231 4.156990 1.792726 0.000000 6.927666 2.758709 2.123442 3.409506 8.645215 3.323583 2.167166 2.776113 1.111072 4.091219 5.000872 3.120123 6.344384 4.345471 7.523474 5.462771 4.708200 7.935142 8.515590 5.639148 4.127172 4.025262 3.089053 2.454332 3.791527 2.642620 0.000000 7.753775 3.448557 2.093564 2.243235 9.274815 3.868473 2.193517 3.391074 1.100424 4.649881 5.918950 2.554693 7.144303 3.989076 8.190818 4.850767 3.521591 8.507513 9.202015 4.687382 4.910601 4.100203 2.483401 2.556743 4.204639 3.780935 1.799634 0.000000 4.005006 2.169724 4.613848 6.475166 4.497212 2.703221 2.896954 4.180989 4.304158 1.119496 2.193051 5.820021 2.793441 6.648270 3.388141 7.907621 7.717724 3.648333 4.803786 8.409063 2.942531 2.561958 2.781344 3.230478 4.802233 4.700545 4.806398 5.027590 0.000000 3.191680 2.102520 4.804163 6.571104 4.727987 3.397640 2.558158 4.592457 3.991492 1.106115 2.171877 6.111289 2.751378 7.177300 3.867204 8.448271 7.897171 4.689483 4.537632 8.792180 3.738001 3.709417 2.925071 2.273770 5.491224 4.813415 4.186377 4.668717 1.787101 0.000000 3.779856 2.813571 5.250668 7.532506 4.149319 2.877221 4.255315 4.184721 5.233161 2.194921 1.105666 6.548500 2.131295 7.090579 2.783487 8.474722 8.795011 2.897553 4.594465 9.274408 2.172295 3.360281 4.649585 4.652544 4.662148 4.224809 5.319858 6.244481 2.538387 3.091932 0.000000 3.005609 2.689977 5.326485 7.523412 4.490412 3.460405 3.962490 4.504727 4.893604 2.164102 1.105203 6.714770 2.167569 7.494089 3.430133 8.885720 8.859770 4.185682 4.416253 9.527637 3.100497 4.233392 4.674756 3.991683 5.281246 4.256800 4.680583 5.876915 3.089829 2.517424 1.772918 0.000000 9.837979 5.125507 2.781547 3.440218 10.527225 4.001528 5.136561 2.723029 4.242679 6.413440 7.078232 2.214266 8.490620 1.092725 9.147791 2.162205 3.861963 8.745028 10.958553 3.433535 4.454265 4.039347 5.210970 6.161411 1.966094 3.229016 4.664379 4.638964 6.518907 7.178829 6.624650 7.182302 0.000000 12.147395 7.336338 4.645093 3.916849 12.832712 6.327019 7.014492 5.077599 5.934407 8.634806 9.456831 3.441617 10.843767 2.165168 11.474325 1.095914 3.418136 11.023350 13.267398 2.186532 6.882558 6.180181 6.910683 7.968837 4.422779 5.567580 6.413868 5.914713 8.647441 9.303189 9.047699 9.581296 2.478904 0.000000 11.533270 6.967072 4.432865 2.079430 12.789903 6.781675 5.848715 5.805055 4.675596 8.212343 9.484104 3.323715 10.751137 3.865543 11.637943 3.422645 1.097042 11.663645 12.867395 2.185613 7.779389 6.671826 5.668636 6.344910 5.969157 6.316888 5.220390 3.858562 8.325112 8.377977 9.575686 9.530802 4.957946 4.349329 0.000000 4.696630 6.121405 8.482295 10.651431 2.783487 6.011555 7.383667 7.402780 8.562810 5.046181 4.038565 9.654417 3.314533 10.009765 2.156054 11.307411 11.828369 1.104661 4.000920 12.188097 5.259307 5.984775 7.425106 7.703133 7.583825 7.607390 8.805570 9.481203 4.715399 5.672516 3.568502 4.822179 9.430722 11.731782 12.616152 0.000000 4.515453 4.517494 6.729540 8.879880 3.437417 4.266791 5.774185 5.675478 6.890427 3.613180 2.864711 7.875512 2.755145 8.239768 2.175307 9.535724 10.043073 1.102019 4.443723 10.398237 3.569518 4.196314 5.788844 6.233123 5.856857 5.980853 7.209809 7.805612 3.225485 4.442160 2.205001 3.797213 7.698771 9.991202 10.842913 1.791818 0.000000 4.686860 5.631338 7.929405 9.901130 2.807761 5.575951 6.654788 7.070293 7.955239 4.461829 3.988967 9.034667 3.297850 9.479420 2.157085 10.710068 11.038293 1.104991 4.013713 11.463706 5.098425 5.275298 6.458666 6.978557 7.281126 7.503533 8.389556 8.744837 3.789951 5.024256 3.709920 5.009795 9.038880 11.198700 11.751524 1.778121 1.788898 0.000000 2.549719 7.153537 10.030225 11.943147 2.139135 8.014034 7.949538 9.427254 9.360722 5.738750 5.036813 11.366627 3.581123 12.249000 3.315461 13.575385 13.256830 4.620542 1.089534 14.071017 7.708705 8.202131 8.141184 7.570393 10.109328 9.478716 9.396528 10.058831 5.785079 5.398631 5.673629 5.380426 12.011938 14.305362 13.748309 4.859464 5.477808 4.879201 0.000000 12.932013 8.117338 5.299225 3.425627 13.885669 7.479467 7.335951 6.300741 6.140159 9.423686 10.521441 3.906647 11.867637 3.449380 12.615898 2.200780 2.184728 12.365851 14.160032 1.093294 8.294808 7.289742 7.131841 8.084867 6.017097 6.826406 6.671829 5.660847 9.446788 9.845612 10.351298 10.620665 4.350421 2.549545 2.534049 13.211414 11.423036 12.456236 15.127434 0.000000 C15H20N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:18,16,20,14,11,17,10,6,7,8,9,19,15,13,12,4,5,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:40SNNN2N2CCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s10;s3s4;s1s11;s12;s5s13;s14;s4;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0855241 0.0939368 0.0892723 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= 13530 NPrTT= 67640 LenC2= 11046 LenP2D= 34654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.54D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1199.12461243068 -1199.08114677164 0.043465659035 -1199.32911243604 -0.247965664394 -1199.40270841023 -0.073595974196 -1199.46529180947 -0.062583399239 -1199.46786577263 -0.002573963159 -1199.46841526580 -0.000549493175 -1199.46859015626 -0.000174890460 -1199.46859635752 -0.000006201253 -1199.46859292879 0.000003428731 -1199.46859238075 0.000000548038 -1199.46859333990 -0.000000959154 -1199.46859349741 -0.000000157509 -1199.46859352801 -0.000000030599 -1199.46859353053 -0.000000002524 -1199.46859353066 -0.000000000130 -1199.46859353066 0.000000000002 -1199.46859353 17 1.194431426322e+03 -5.917261242617e+03 1.968932176260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410019. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.91D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.73D+02 2.46D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.78D-01 7.60D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.20D-04 1.45D-03. 73 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.42D-08 3.04D-05. 10 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.72D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.39D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.356 10.899 192.739 -5.400 2.285 128.547 472.510 13.870 399.570 -6.754 -3.290 236.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3209.800S 2017-11-19T12:42:01.000+01:00 -88.12023 -14.02025 -14.00867 -13.99824 -13.98292 -9.97179 -9.95882 -9.94477 -9.94438 -9.93888 -9.93039 -9.93032 -9.92812 -9.92319 -9.91992 -9.91815 -9.91539 -9.90559 -9.90027 -9.89712 -7.72184 -5.74320 -5.73914 -5.73395 -0.89080 -0.88804 -0.85403 -0.82430 -0.74865 -0.72194 -0.71324 -0.70212 -0.69882 -0.67605 -0.63460 -0.61316 -0.60059 -0.57562 -0.55635 -0.54752 -0.52814 -0.50830 -0.48776 -0.48200 -0.44950 -0.43901 -0.43709 -0.42642 -0.42069 -0.41231 -0.40835 -0.39788 -0.39375 -0.38910 -0.38622 -0.37306 -0.36143 -0.35438 -0.35138 -0.34758 -0.34444 -0.34080 -0.33300 -0.32689 -0.32435 -0.31760 -0.31287 -0.30923 -0.29795 -0.26114 -0.24826 -0.24544 -0.22499 -0.21334 -0.19777 -0.17767 -0.16827 -0.06248 -0.04887 -0.02374 -0.01537 0.00673 0.04254 0.07052 0.07343 0.07571 0.09052 0.09469 0.10025 0.10537 0.11143 0.12086 0.12182 0.12528 0.13383 0.13557 0.13815 0.13977 0.14260 0.14468 0.15257 0.15960 0.16723 0.17282 0.17465 0.17886 0.18179 0.19393 0.19564 0.19786 0.20239 0.20479 0.21237 0.22116 0.22399 0.22927 0.23777 0.24030 0.24716 0.25126 0.26071 0.27125 0.27510 0.27913 0.28912 0.29281 0.29998 0.30692 0.30959 0.31717 0.32654 0.33101 0.33267 0.33994 0.34437 0.35390 0.35861 0.36566 0.37036 0.38008 0.38474 0.38768 0.39193 0.39396 0.40017 0.40522 0.41519 0.42365 0.42419 0.43763 0.44638 0.45205 0.45573 0.45926 0.46219 0.47175 0.48275 0.49593 0.51436 0.51977 0.52999 0.54494 0.55698 0.56364 0.57119 0.57654 0.58599 0.59829 0.60987 0.61592 0.63531 0.64698 0.65553 0.67627 0.71350 0.71603 0.73072 0.74744 0.76238 0.79401 0.81612 0.82207 0.83417 0.85428 0.86276 0.88445 0.88785 0.89526 0.91188 0.91933 0.93994 0.94874 0.95980 0.97398 0.98226 1.00095 1.00741 1.02179 1.04107 1.06498 1.07131 1.07772 1.08180 1.10983 1.12912 1.13686 1.14620 1.15670 1.17864 1.19944 1.20249 1.21622 1.23509 1.26136 1.27332 1.28127 1.34401 1.38964 1.40710 1.43551 1.46323 1.51823 1.55098 1.56467 5.08920 5.11179 5.21444 7.41295 22.31924 22.38703 22.46091 22.50043 22.50367 22.55224 22.56884 22.58362 22.61428 22.62461 22.63793 22.65735 22.67321 22.70653 22.73743 31.50543 31.51449 31.53634 31.58498 191.66757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S N N 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 0.235535 -0.075594 -0.147989 -0.108070 -0.005486 -0.330669 -0.363999 -0.386134 -0.392231 -0.328306 -0.498613 0.245840 -0.257254 -0.322180 0.246523 -0.180154 -0.346558 -0.755613 -0.463438 -0.219557 0.200577 0.188887 0.192516 0.213781 0.199580 0.220869 0.209446 0.272819 0.195526 0.222671 0.217276 0.242889 0.214362 0.228832 0.231714 0.246533 0.215662 0.246620 0.265784 0.227604 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 20 S N N N N C C C C C C C C C C C C C C C 0.235535 -0.075594 -0.147989 -0.108070 -0.005486 0.058795 0.042298 0.034315 0.090034 0.089891 -0.038448 0.245840 -0.257254 -0.107818 0.246523 0.048678 -0.114843 -0.046799 -0.197653 0.008047 0.00000 3.03689765e-01 6.25060163e-01 2.78948728e-01 3.03355945e+02 1.08987220e+01 1.92738747e+02 -5.40002838e+00 2.28486146e+00 1.28546672e+02 -4.8367 -0.0023 -0.0021 -0.0016 0.3563 8.1208 12.8511 14.7684 25.8949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7705 14.6133 25.5862 51.1953 55.1393 60.8714 99.8765 107.1720 143.9591 160.3523 175.9062 213.3330 254.0129 264.9615 281.2849 310.5917 329.5551 371.9453 381.1044 402.0429 409.5630 468.6161 471.0284 505.9329 509.4286 512.5154 550.3855 602.3819 611.6581 624.0570 641.5380 677.0453 726.7879 730.0181 744.4581 760.2626 767.8056 774.2045 787.4149 840.4149 846.2439 871.0577 926.4287 941.1905 943.1734 953.6655 970.6239 976.1042 997.7706 1031.6889 1042.3528 1044.1658 1049.8729 1056.1516 1072.2382 1090.9557 1101.5682 1130.8923 1144.3558 1156.6992 1170.6004 1187.4254 1199.6713 1221.9012 1223.6732 1246.3953 1259.4952 1282.3806 1291.4149 1297.8457 1301.1757 1305.7428 1328.4994 1334.1025 1345.3679 1361.5699 1366.2000 1387.0130 1392.6993 1400.4654 1425.5193 1444.6203 1454.0610 1455.5080 1459.2781 1461.7655 1462.2451 1467.2205 1474.4559 1482.2780 1487.5520 1551.7396 1558.3957 1598.5331 2848.4689 2859.1791 2873.8416 2948.0268 2955.0399 2991.4326 3003.1165 3026.0593 3035.5895 3040.1286 3063.7834 3072.3952 3090.8949 3096.7559 3104.4753 3118.7744 3134.5129 3164.8393 3176.7790 3222.9358 4.4497 5.1581 4.6206 4.2366 3.3930 3.6576 2.7710 1.3073 5.0505 3.4025 3.8014 2.9046 2.1688 2.9322 2.5397 2.6503 3.9872 3.3347 3.7196 2.1271 3.4325 2.9783 3.5712 4.7979 2.8047 6.4840 5.7671 4.4909 5.1477 3.4193 5.4386 3.7182 1.7057 4.4606 3.3029 1.2885 2.5054 2.4445 1.9723 1.5642 1.3975 2.8724 3.7166 2.6940 1.4394 3.8721 1.6907 1.3220 2.7928 2.7760 2.3248 1.6344 1.9041 2.0653 2.0052 1.7597 2.1755 2.5667 2.7752 2.7650 1.1249 2.0263 1.0937 1.3710 1.6626 1.4729 1.3126 1.3430 1.2764 1.5848 2.0347 2.8476 1.4574 1.9275 1.5670 1.3940 1.3087 1.4672 2.0198 1.2835 2.1536 7.4911 1.0958 1.1135 1.0592 1.1002 1.1168 1.1435 1.1100 1.0994 2.7892 5.2369 5.6509 6.0591 1.0712 1.0702 1.0696 1.0697 1.0692 1.0369 1.0599 1.0884 1.0891 1.0893 1.1016 1.0983 1.0906 1.0924 1.0984 1.0893 1.0885 1.0924 1.1001 1.0959 0.0004 0.0006 0.0018 0.0065 0.0061 0.0080 0.0163 0.0088 0.0617 0.0515 0.0693 0.0779 0.0824 0.1213 0.1184 0.1506 0.2551 0.2718 0.3183 0.2026 0.3392 0.3854 0.4668 0.7236 0.4288 1.0035 1.0293 0.9601 1.1347 0.7846 1.3188 1.0042 0.5308 1.4006 1.0785 0.4388 0.8702 0.8633 0.7205 0.6509 0.5897 1.2841 1.8794 1.4061 0.7544 2.0749 0.9385 0.7421 1.6381 1.7408 1.4882 1.0499 1.2365 1.3573 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