Gaussian 09 GINC-KIMIK2072 CBGUSER 000264844 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:11,10,17,15,16,8,7,13,14,5,6,4,12,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s1s6;s3;s4;s9;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20198.inp" -scrdir="/scratch/" chk=000264844.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 3 9 3 4 6 5 10 7 11 18 8 19 20 9 21 22 8 23 24 25 26 12 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 1.4597 1.4504 1.5011 1.4947 1.496 1.5457 1.523 1.5454 1.5317 1.1265 1.5292 1.1095 1.1046 1.5462 1.1084 1.1086 1.5325 1.1044 1.1056 1.1069 1.1074 1.5115 1.1144 1.0971 1.0935 1.0999 1.0945 1.0983 1.0954 1.403 1.4007 1.3973 1.0878 1.3974 1.093 1.399 1.0884 1.3984 1.0885 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 1 1 1 2 2 5 2 2 2 7 7 11 3 3 3 8 8 19 2 2 2 9 9 21 4 4 4 8 8 23 5 5 5 7 7 25 1 1 1 6 6 12 3 3 3 28 28 29 4 4 4 31 31 32 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 4 6 6 2 5 10 5 10 10 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 6 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 110.8203 114.3235 106.7708 116.5184 104.0673 106.3031 105.5018 115.1155 110.9995 113.7649 113.299 111.0031 104.2612 111.058 108.4621 108.3994 112.3981 108.4551 109.6149 110.0441 110.7661 105.2945 104.2959 113.5569 107.8652 111.8636 111.4978 107.7366 110.0261 109.9553 110.438 110.3858 110.1186 105.8442 110.8878 109.7069 110.1555 109.994 110.1222 105.8534 106.0571 109.8054 103.606 113.8112 112.6128 110.3321 110.4774 111.8353 110.6871 108.7973 106.9198 107.9586 112.6788 110.8253 110.8474 107.4698 107.4144 107.3709 119.6427 120.5435 119.7885 119.9384 120.2981 119.763 120.0835 119.1352 120.7802 120.2034 119.8583 119.9382 120.1205 119.8507 120.0285 119.8622 120.0434 120.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 9 3 3 3 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 5 5 5 2 2 2 11 11 11 18 18 18 2 2 2 7 7 7 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 6 6 27 27 9 9 14 14 9 9 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 5 10 6 12 27 1 5 10 1 5 10 7 11 18 7 11 18 9 21 22 9 21 22 8 19 20 8 19 20 8 19 20 28 29 30 28 29 30 28 29 30 8 23 24 8 23 24 8 23 24 31 32 33 31 32 33 31 32 33 7 25 26 7 25 26 7 25 26 1 12 27 1 12 27 1 12 27 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 21.9075 -100.0431 138.8364 -6.6956 116.6839 -125.4677 -159.1821 -43.2646 87.7813 -28.7939 87.1237 -141.8304 48.3582 174.1185 -69.3661 -77.0521 48.7081 165.2235 24.7312 -97.2969 143.382 153.8655 31.8374 -87.4837 160.302 38.4081 -76.0573 45.6698 -76.2241 169.3105 -84.0367 154.0695 39.604 45.3793 166.7229 -72.8557 157.5054 -81.151 39.2704 -70.7523 50.5913 171.0128 -55.6143 -177.4025 66.1563 178.6548 56.8666 -59.5746 59.6342 -62.154 -178.5952 -72.8499 47.6175 166.7381 54.1504 174.6178 -66.2615 173.2087 -66.3239 52.7967 -52.9629 -174.6603 69.1992 68.0233 -53.6741 -169.8146 -175.9596 62.343 -53.7975 -11.3276 -132.1513 101.3202 111.8095 -9.0142 -135.5427 -127.4709 111.7054 -14.8231 57.6579 179.1869 -64.5236 179.1896 -59.2814 57.0081 -64.3026 57.2264 173.5159 -174.7037 7.1296 -56.0015 125.8318 71.7123 -106.4544 -178.8267 0.9425 -0.646 179.1232 178.8349 -0.7891 0.6708 -178.9532 0.2003 -179.9334 -179.5702 0.2961 -0.2492 179.9576 179.3685 -0.4247 0.2227 -179.9993 -179.6435 0.1345 -0.1985 -179.9765 179.5943 -0.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9753 LenP2D= 32220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00278 0.00352 0.00436 0.00558 0.00608 0.01077 0.01513 0.01677 0.01998 0.02095 0.02106 0.02112 0.02116 0.02124 0.02128 0.02148 0.02340 0.02848 0.03713 0.04033 0.04096 0.04304 0.04521 0.04768 0.04904 0.05009 0.05423 0.05485 0.05568 0.05629 0.05777 0.05824 0.05980 0.06340 0.06656 0.07043 0.07474 0.07973 0.07999 0.08115 0.08212 0.08407 0.08913 0.09411 0.11549 0.12493 0.13122 0.15083 0.15711 0.15879 0.15956 0.15998 0.16000 0.16000 0.16004 0.16007 0.16007 0.16052 0.16169 0.16654 0.18393 0.19651 0.20690 0.21998 0.22035 0.23707 0.24400 0.25487 0.26343 0.27121 0.27945 0.28381 0.28902 0.29274 0.29951 0.30435 0.30994 0.31552 0.32160 0.32201 0.32595 0.32731 0.32842 0.32933 0.33019 0.33127 0.33194 0.33312 0.33694 0.33876 0.34024 0.34040 0.34213 0.34329 0.34528 0.34661 0.34982 0.35004 0.35062 0.35099 0.37657 0.41673 0.41926 0.44889 0.45690 0.45861 0.46485 RFO step: Lambda=-2.65248714D-09. 1 2 0.00020337 0.00000002 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.81978 2.80778 2.83660 2.82234 2.79913 2.94171 2.89954 2.93980 2.90841 2.09939 2.92742 2.09225 2.08999 2.93137 2.10791 2.08399 2.92417 2.09287 2.09654 2.09100 2.09615 2.87155 2.09530 2.08566 2.08826 2.08198 2.08962 2.08735 2.08780 2.67862 2.67647 2.67008 2.07445 2.66976 2.06833 2.67287 2.07112 2.67292 2.07151 2.07101 1.90204 2.00585 1.84873 2.07840 1.80838 1.87930 1.88247 1.96119 1.94967 1.97213 1.96760 1.93407 1.84304 1.96357 1.87074 1.87721 1.95630 1.88527 1.90736 1.90612 1.93766 1.86831 1.76130 2.00519 1.93839 1.92023 1.94479 1.89214 1.93033 1.90521 1.91429 1.92898 1.91714 1.86678 1.92923 1.91297 1.92430 1.92665 1.91092 1.85858 1.81246 1.93555 1.88954 1.99862 1.90027 1.92203 1.91434 1.95054 1.90872 1.88881 1.90172 1.89902 1.94762 1.93010 1.92157 1.89324 1.87792 1.89170 2.08563 2.11943 2.07767 2.10527 2.08837 2.08954 2.10150 2.07133 2.10989 2.09548 2.09250 2.09516 2.09989 2.09065 2.09262 2.08637 2.09771 2.09904 0.14809 -1.93265 2.21709 0.28524 2.44021 -1.73254 -2.88488 -0.86128 1.37636 -0.55258 1.47102 -2.57453 0.89611 3.11449 -1.14100 -1.32409 0.89429 2.92199 0.71876 -1.34569 2.78221 3.01066 0.94621 -1.20908 2.86419 0.76349 -1.26333 0.88377 -1.21693 3.03943 -1.34199 2.84050 0.81367 0.98574 3.08052 -1.09884 2.96196 -1.22645 0.87738 -1.08943 1.00534 3.10918 -0.93886 -3.06482 1.17831 -3.14150 1.01572 -1.02433 1.08171 -1.04425 -3.08430 -1.20503 0.90407 2.99410 1.01557 3.12467 -1.06848 3.07172 -1.10237 0.98767 -0.94806 -3.07552 1.16721 1.14049 -0.98698 -3.02743 -3.08661 1.06911 -0.97134 -0.60704 -2.72022 1.40314 1.51819 -0.59499 -2.75482 -2.66582 1.50418 -0.65564 0.96540 3.08480 -1.15778 3.07732 -1.08648 0.95414 -1.15008 0.96932 3.00993 2.70274 -0.47188 -1.53653 1.57204 0.61162 -2.56301 3.08850 -0.05656 -0.02086 3.11727 -3.09462 0.07944 0.01409 -3.09503 0.01196 -3.13995 -3.12616 0.00511 0.00154 -3.13317 3.10994 -0.02477 0.00389 3.13388 -3.12737 0.00262 -0.01061 -3.14059 3.12409 -0.00589 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00009 0.00009 0.00007 -0.00003 -0.00009 -0.00012 -0.00006 -0.00012 -0.00015 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00012 0.00013 0.00011 0.00008 0.00009 0.00007 0.00011 0.00013 0.00013 0.00015 0.00016 0.00017 0.00020 0.00021 0.00022 0.00026 0.00026 0.00021 0.00031 0.00031 0.00025 0.00025 0.00024 0.00019 0.00009 0.00006 0.00008 0.00007 0.00005 0.00007 0.00011 0.00009 0.00010 -0.00009 -0.00007 -0.00010 -0.00008 -0.00006 -0.00009 -0.00011 -0.00010 -0.00012 -0.00008 -0.00005 -0.00007 -0.00013 -0.00010 -0.00012 -0.00008 -0.00004 -0.00007 -0.00013 -0.00009 -0.00013 -0.00011 -0.00007 -0.00011 -0.00013 -0.00009 -0.00013 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00028 0.00024 0.00024 0.00019 0.00030 0.00025 0.00000 0.00000 0.00005 0.00004 0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 2.81972 2.80778 2.83657 2.82233 2.79911 2.94172 2.89955 2.93982 2.90842 2.09939 2.92741 2.09227 2.08999 2.93135 2.10792 2.08399 2.92417 2.09287 2.09654 2.09100 2.09614 2.87158 2.09529 2.08566 2.08827 2.08197 2.08961 2.08735 2.08780 2.67862 2.67646 2.67009 2.07444 2.66976 2.06832 2.67287 2.07112 2.67291 2.07151 2.07101 1.90203 2.00585 1.84869 2.07841 1.80839 1.87927 1.88255 1.96115 1.94965 1.97215 1.96761 1.93409 1.84306 1.96354 1.87073 1.87720 1.95629 1.88523 1.90734 1.90614 1.93769 1.86833 1.76128 2.00522 1.93840 1.92023 1.94479 1.89213 1.93035 1.90519 1.91429 1.92900 1.91713 1.86678 1.92920 1.91299 1.92432 1.92663 1.91094 1.85858 1.81243 1.93553 1.88954 1.99865 1.90030 1.92202 1.91438 1.95049 1.90871 1.88881 1.90175 1.89901 1.94763 1.93009 1.92156 1.89325 1.87793 1.89169 2.08563 2.11942 2.07767 2.10527 2.08837 2.08953 2.10150 2.07132 2.10991 2.09549 2.09250 2.09515 2.09989 2.09065 2.09262 2.08637 2.09771 2.09904 0.14807 -1.93260 2.21709 0.28533 2.44031 -1.73247 -2.88491 -0.86137 1.37623 -0.55264 1.47090 -2.57468 0.89609 3.11446 -1.14103 -1.32405 0.89432 2.92202 0.71888 -1.34556 2.78232 3.01074 0.94630 -1.20900 2.86430 0.76362 -1.26320 0.88392 -1.21677 3.03960 -1.34179 2.84071 0.81389 0.98600 3.08078 -1.09863 2.96226 -1.22614 0.87763 -1.08919 1.00559 3.10936 -0.93877 -3.06476 1.17839 -3.14143 1.01577 -1.02427 1.08183 -1.04416 -3.08420 -1.20512 0.90399 2.99401 1.01549 3.12460 -1.06857 3.07161 -1.10247 0.98755 -0.94814 -3.07557 1.16713 1.14035 -0.98708 -3.02756 -3.08668 1.06907 -0.97141 -0.60717 -2.72031 1.40301 1.51808 -0.59507 -2.75493 -2.66595 1.50409 -0.65577 0.96536 3.08475 -1.15782 3.07728 -1.08652 0.95409 -1.15012 0.96926 3.00988 2.70303 -0.47164 -1.53629 1.57223 0.61191 -2.56276 3.08850 -0.05656 -0.02081 3.11732 -3.09460 0.07944 0.01406 -3.09508 0.01194 -3.13998 -3.12618 0.00508 0.00153 -3.13316 3.10995 -0.02474 0.00387 3.13389 -3.12737 0.00264 -0.01058 -3.14058 3.12410 -0.00590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000905 0.000203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.314186e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 3 9 3 4 6 5 10 7 11 18 8 19 20 9 21 22 8 23 24 25 26 12 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 1.4922 1.4858 1.5011 1.4935 1.4812 1.5567 1.5344 1.5557 1.5391 1.1109 1.5491 1.1072 1.106 1.5512 1.1155 1.1028 1.5474 1.1075 1.1094 1.1065 1.1092 1.5196 1.1088 1.1037 1.1051 1.1017 1.1058 1.1046 1.1048 1.4175 1.4163 1.4129 1.0978 1.4128 1.0945 1.4144 1.096 1.4144 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 1 1 1 2 2 5 2 2 2 7 7 11 3 3 3 8 8 19 2 2 2 9 9 21 4 4 4 8 8 23 5 5 5 7 7 25 1 1 1 6 6 12 3 3 3 28 28 29 4 4 4 31 31 32 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 4 6 6 2 5 10 5 10 10 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 6 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 108.9791 114.9267 105.9245 119.0836 103.6128 107.676 107.8577 112.3682 111.7078 112.9948 112.7352 110.8142 105.5982 112.5041 107.1857 107.5563 112.0878 108.0182 109.2834 109.2125 111.0197 107.0462 100.9152 114.8891 111.0615 110.0213 111.4281 108.4118 110.5997 109.1603 109.6809 110.5225 109.8443 106.9587 110.5366 109.6051 110.2545 110.3889 109.4878 106.4886 103.8465 110.8988 108.2626 114.5125 108.8775 110.1242 109.6834 111.7578 109.3615 108.2208 108.9606 108.806 111.5905 110.5864 110.098 108.4744 107.5968 108.3863 119.4976 121.4344 119.0415 120.6233 119.6548 119.7216 120.4071 118.6784 120.8879 120.0623 119.8913 120.0437 120.3148 119.7856 119.8984 119.5403 120.19 120.2663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 9 3 3 3 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 5 5 5 2 2 2 11 11 11 18 18 18 2 2 2 7 7 7 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 6 6 27 27 9 9 14 14 9 9 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 5 10 6 12 27 1 5 10 1 5 10 7 11 18 7 11 18 9 21 22 9 21 22 8 19 20 8 19 20 8 19 20 28 29 30 28 29 30 28 29 30 8 23 24 8 23 24 8 23 24 31 32 33 31 32 33 31 32 33 7 25 26 7 25 26 7 25 26 1 12 27 1 12 27 1 12 27 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 8.4851 -110.7327 127.0299 16.3428 139.814 -99.2671 -165.2912 -49.3477 78.8594 -31.6602 84.2833 -147.5096 51.3431 178.447 -65.3745 -75.8649 51.239 167.4175 41.182 -77.1024 159.4089 172.4982 54.2138 -69.275 164.1059 43.7447 -72.3837 50.6363 -69.725 174.1466 -76.8903 162.7485 46.6201 56.4786 176.5006 -62.9588 169.7076 -70.2704 50.2702 -62.42 57.602 178.1426 -53.7927 -175.6014 67.5122 -179.9947 58.1966 -58.6899 61.9777 -59.831 -176.7175 -69.0433 51.7992 171.5495 58.1877 179.0302 -61.2195 175.9966 -63.161 56.5894 -54.3197 -176.2144 66.876 65.3451 -56.5496 -173.4592 -176.8496 61.2557 -55.6539 -34.7806 -155.8571 80.3941 86.9858 -34.0907 -157.8394 -152.7404 86.1831 -37.5656 55.3136 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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1.414450 0.000000 4.122467 2.087367 2.768412 1.110948 3.317460 3.440308 2.162323 2.770726 4.410227 2.898392 2.152773 5.788836 6.760606 6.380972 8.048050 7.732675 8.478925 0.000000 2.549511 2.850503 2.171483 3.378789 1.107173 2.918111 2.821759 2.180468 3.181694 3.490959 4.599236 3.649491 4.988442 3.318021 5.832441 4.487554 5.628207 4.011946 0.000000 2.802379 3.480749 2.187139 3.963319 1.105976 4.100537 3.513757 2.202738 4.038327 2.723308 5.445136 4.727875 6.137704 4.373396 7.046583 5.575229 6.812160 4.130506 1.779585 0.000000 2.873803 2.197507 2.834956 2.889184 3.038775 1.115456 3.066184 3.629534 2.198939 4.315867 3.327742 2.679894 3.549484 3.168187 4.551128 4.262547 4.851019 3.908384 2.467439 4.014800 0.000000 3.332074 2.141094 3.341438 2.930924 4.203550 1.102800 3.863367 4.699205 2.207347 4.473421 2.794393 3.075128 3.457315 4.158620 4.701151 5.240317 5.468590 3.797374 3.978843 5.177883 1.799296 0.000000 5.292722 3.478125 3.987573 2.185783 3.511315 4.269976 1.107499 2.196041 5.529053 4.645504 2.799931 6.526881 7.549903 6.751688 8.601869 7.913022 8.766598 2.481089 3.840222 4.366950 4.056447 4.705433 0.000000 4.340424 2.858423 3.399110 2.193974 2.836419 3.067988 1.109443 2.188807 4.341994 4.572783 2.812739 5.066863 6.055377 5.209494 6.987890 6.272011 7.085435 3.086766 2.662452 3.853216 2.511885 3.607630 1.781630 0.000000 4.621087 3.976417 3.527957 3.516213 2.185052 4.636198 2.193593 1.106509 5.354479 4.241193 4.755799 6.068870 7.353929 5.788095 8.230334 6.868183 8.020151 3.790958 2.489622 2.546815 4.209743 5.514573 2.556866 2.504735 0.000000 4.283004 3.374373 2.885714 2.840216 2.195435 4.522002 2.184050 1.109234 5.166931 3.014296 4.257297 6.243200 7.523617 6.261820 8.612700 7.535471 8.621433 2.602959 3.101007 2.522817 4.526216 5.338877 2.496216 3.099810 1.775241 0.000000 2.114137 2.739500 2.992319 4.177759 4.260124 2.179140 5.157952 5.343581 1.108785 3.735470 4.656700 2.167449 2.693977 3.408650 4.085117 4.585719 4.861303 4.664097 4.200530 4.841079 3.080320 2.407573 6.162027 5.152767 6.230674 5.797429 0.000000 2.655934 3.454690 2.170994 4.231217 2.841803 4.444854 4.644404 3.735134 4.006546 1.103686 5.632111 5.119606 6.361433 5.292917 7.512223 6.628022 7.631481 3.932453 3.729071 2.544222 4.972164 5.317618 5.438169 5.299065 4.546763 3.456070 4.238728 0.000000 3.427539 2.877140 2.198294 3.052575 2.836212 4.259237 3.578485 2.970573 4.433565 1.105060 4.423926 5.781792 6.967074 6.138166 8.226583 7.535695 8.478331 2.417843 3.883498 3.005019 4.805292 4.980077 4.139127 4.485453 3.944212 2.390149 4.653596 1.789412 0.000000 2.704010 2.682995 2.165406 3.535318 3.521370 3.780222 4.520747 4.198037 3.509690 1.101734 4.631261 4.915393 5.920060 5.551487 7.241722 6.940945 7.687193 3.156966 4.310099 3.758522 4.626637 4.357821 5.278585 5.200750 5.233738 3.960540 3.362728 1.795027 1.794414 0.000000 4.964557 2.848369 4.234514 2.200894 4.614608 2.803610 2.832579 4.264554 4.332197 5.216194 1.105778 5.243106 5.752577 6.000261 6.845234 7.058175 7.434618 3.091143 4.549297 5.713992 2.862084 2.440718 3.146593 2.619645 4.946129 4.824090 4.672870 6.216437 5.210715 5.319321 0.000000 4.931507 2.697273 4.136424 2.187312 4.989003 3.177645 3.531526 4.734502 4.408699 4.647830 1.104579 5.646066 6.129906 6.623316 7.409731 7.825025 8.173582 2.514232 5.246717 5.990234 3.789848 2.720148 3.816268 3.820366 5.656865 4.948405 4.370074 5.738252 4.587349 4.440186 1.793580 0.000000 5.787543 3.448266 4.691438 2.181269 5.036330 4.073128 2.833220 4.254629 5.500642 5.243106 1.104818 6.648964 7.297549 7.363927 8.477805 8.538052 9.042408 2.463297 5.310478 6.047003 4.279875 3.879762 2.607803 3.180492 4.965235 4.440247 5.742779 6.297267 4.879377 5.356396 1.783827 1.791808 0.000000 4.104144 4.691191 5.144053 5.935564 6.050050 3.457901 6.717549 7.118693 2.734519 6.151960 5.991710 2.180373 1.097750 3.437705 2.177032 3.917273 3.442000 6.680868 5.577579 6.677256 3.850031 3.208865 7.700222 6.331158 7.823374 7.806873 2.489465 6.589146 7.048217 5.851652 5.571194 5.726598 7.077088 0.000000 2.488986 4.174685 3.461589 5.289652 3.280957 3.526040 5.170813 4.680851 2.756086 4.661797 6.263247 2.166051 3.427880 1.094511 3.918995 2.186663 3.448827 5.972139 2.538690 3.400160 3.205495 4.442718 6.247146 4.816431 4.965894 5.474943 3.715598 4.592349 5.495243 5.148684 6.018137 6.625215 7.196619 4.333293 0.000000 5.873352 6.809490 7.061714 7.993461 7.610293 5.438351 8.459357 8.756661 4.713724 8.206298 8.066396 3.449280 2.177405 3.920915 1.095988 3.439118 2.180371 8.853126 6.873879 8.110565 5.400467 5.315604 9.451712 7.847064 9.238086 9.593474 4.786216 8.467187 9.141146 8.065876 7.441985 7.966609 9.111794 2.503396 5.014831 0.000000 4.891130 6.474096 5.956840 7.535237 5.667450 5.490570 7.297537 6.925895 4.735332 7.166894 8.279966 3.445660 3.915735 2.176281 3.438308 1.096195 2.179004 8.341180 4.753471 5.725486 4.967015 6.149636 8.316321 6.688943 6.986575 7.819538 5.535449 7.034242 8.014360 7.582735 7.790867 8.646796 9.214545 5.013330 2.519330 4.346378 0.000000 6.176479 7.513231 7.382914 8.648760 7.468587 6.226134 8.702404 8.685429 5.458000 8.617942 9.029003 3.939511 3.443295 3.445892 2.181896 2.182738 1.095934 9.539780 6.562774 7.745221 5.844487 6.489379 9.715042 7.999028 8.901614 9.605842 5.936898 8.654054 9.540233 8.767466 8.385274 9.197730 10.028526 4.347611 4.357115 2.514253 2.513245 0.000000 0.9183997 0.2708805 0.2537785 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9626 LenP2D= 31664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.849032567800 -712.964639139924 -0.115606572124 -713.176891529120 -0.212252389196 -713.177691839888 -0.000800310768 -713.183109576657 -0.005417736769 -713.183383173979 -0.000273597321 -713.183404983833 -0.000021809854 -713.183408364527 -0.000003380694 -713.183206259572 0.000202104955 -713.183207147619 -0.000000888047 -713.183207072431 0.000000075188 -713.183207202058 -0.000000129628 -713.183207206900 -0.000000004842 -713.183207207595 -0.000000000695 -713.183207207653 -0.000000000058 -713.183207207626 0.000000000027 -713.183207208 16 7.100199950536e+02 -4.202653707981e+03 1.507537426131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02599436e-01 4.67609707e-01 -6.75353501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 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 1 0.001632657 -0.011567090 0.012535367 -0.007550279 -0.000827793 -0.004660257 -0.000474122 -0.003463444 0.004327128 0.007891648 -0.000603210 0.004849324 -0.002978537 -0.001150069 -0.005431978 0.009429480 0.009406391 0.005023586 0.002832564 -0.000349027 -0.000711002 0.003509084 -0.005775080 -0.009741061 -0.002853895 0.001016604 0.007591791 0.005394443 -0.000943086 0.004785129 0.003199731 0.001404798 0.007309436 0.003442229 0.004079980 0.006180278 -0.000193738 0.003768403 0.000938844 0.004505460 -0.009723567 0.002275188 -0.005494568 0.008677577 -0.002282777 -0.002887283 -0.007546220 -0.003217925 -0.008885373 -0.001740183 -0.005962452 -0.005985367 0.003852531 -0.005901694 0.002670069 0.002547136 0.000511867 0.001154143 -0.001188437 0.002299003 -0.002617705 -0.001888226 -0.002116275 -0.002706020 -0.000606570 -0.002297530 0.002678221 0.001054091 0.000262288 -0.003109417 0.000684511 0.000689205 -0.000027072 -0.000752945 -0.000227040 0.001908275 0.000816839 0.000798033 -0.000904830 0.006278438 -0.005564085 -0.001927332 -0.004769247 -0.002405014 0.007099366 -0.002170965 -0.003604510 -0.001332118 0.003494897 -0.000156654 -0.006175153 0.001197450 -0.003934275 0.000833538 0.001042557 0.004761318 0.004948102 0.000440461 -0.003856714 0.001816168 0.005762145 0.002153535 0.000331362 0.000609422 0.000807357 -0.003111024 0.004121651 -0.001348262 -0.001392367 -0.004649449 -0.001639015 -0.004670341 -0.000541273 -0.003040156 0.012535367 0.004358341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.193833279169 -713.193847188913 -0.000013909744 -713.193847114862 0.000000074051 -713.193847265202 -0.000000150340 -713.193847271649 -0.000000006446 -713.193847272450 -0.000000000801 -713.193847272490 -0.000000000040 -713.193847272503 -0.000000000013 -713.193847273 8 7.094317241822e+02 -4.151385664361e+03 1.482243679325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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0.11765 -0.57860 0.21552 0.10437 0.56098 -0.81192 0.08539 -0.13363 -0.31383 -0.00866 0.60303 0.32489 -0.03398 0.92385 0.29350 -0.55168 -0.28945 -0.00048 0.32779 1.06168 -0.50559 -0.98549 1.17336 -0.38853 -1.90512 0.72476 2.03241 0.14359 -0.10381 1.44941 1.41947 0.04459 0.27924 -1.12239 0.05657 -0.76084 -2.02374 -0.15136 0.19753 -0.09422 0.03284 -0.10217 -0.02118 -0.02696 0.04836 -0.03139 -0.03929 0.01467 -0.00247 0.04816 -0.00837 0.01510 -0.04459 -0.04120 0.00388 0.00782 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85927 0.94337 0.94776 0.98340 1.08160 1.33462 0.23617 0.33249 0.46253 1.15941 0.83080 0.82677 0.79244 0.89665 0.92402 1.19176 0.05696 0.10908 0.37450 1.17459 0.81384 0.75259 0.46336 0.73715 0.81577 0.90098 -0.02742 -0.03368 0.05041 1.17439 0.81413 0.73310 0.54742 0.82799 0.88109 0.87000 0.08817 0.01556 0.10443 1.17429 0.81415 0.72417 0.62863 0.88366 0.90763 0.87224 0.12938 0.18643 0.10527 1.17433 0.81412 0.73317 0.64628 0.79002 0.92890 0.91603 0.04306 0.21082 0.19726 1.17430 0.81424 0.72298 0.61919 0.91645 0.86445 0.87652 0.21136 0.07414 0.12692 1.17430 0.81423 0.72138 0.63680 0.87949 0.86615 0.90931 0.12699 0.08371 0.21420 1.17444 0.81391 0.74021 0.63272 0.86900 0.74421 0.93785 0.04372 0.06318 0.17689 1.17423 0.81424 0.72787 0.68722 0.90515 0.92469 0.89117 0.19117 0.23797 0.18965 1.17423 0.81429 0.72374 0.71296 0.92086 0.86587 0.92613 0.23293 0.13865 0.23972 1.17440 0.81394 0.75780 0.39967 0.89074 0.87956 0.81609 -0.12898 -0.11702 0.04727 1.17438 0.81406 0.75036 0.55579 0.90243 0.87854 0.83373 0.08072 0.20804 0.23654 1.17439 0.81400 0.75227 0.56154 0.91803 0.88677 0.80698 0.11810 0.18478 0.17562 1.17442 0.81415 0.75518 0.52063 0.90947 0.87697 0.81669 0.09344 0.12421 0.14292 1.17442 0.81413 0.75514 0.52245 0.90033 0.88089 0.82153 -0.00637 0.14873 0.21421 1.17442 0.81417 0.75506 0.53299 0.91859 0.86456 0.81886 0.14025 0.05450 0.16886 0.51822 0.26929 0.51401 0.27525 0.51321 0.27138 0.51300 0.27962 0.51577 0.24915 0.51336 0.28582 0.51327 0.28827 0.51459 0.26970 0.51398 0.28484 0.51640 0.26137 0.50868 0.26210 0.51117 0.28457 0.50803 0.24915 0.51194 0.26883 0.50912 0.25826 0.51031 0.27176 0.51614 0.25335 0.51268 0.22495 0.51638 0.25978 0.51627 0.26061 0.51609 0.25732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N 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 H -0.313630 -0.162394 0.352419 -0.056283 -0.425851 -0.453978 -0.400533 -0.426556 -0.196133 -0.743353 -0.749367 0.466525 -0.434590 -0.392483 -0.228078 -0.225464 -0.242263 0.212494 0.210744 0.215410 0.207379 0.235073 0.200818 0.198467 0.215715 0.201180 0.222231 0.229225 0.204256 0.242816 0.219231 0.232619 0.217922 0.230510 0.262370 0.223849 0.223117 0.226585 0.00000 5.26677379e-01 4.92551056e-01 -6.25972467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3387 1.2519 -1.5911 2.4271 -93.8493 -100.2545 -104.8884 -2.8548 0.2799 4.8550 5.8147 -0.5904 -5.2243 -2.8548 0.2799 4.8550 -46.9819 -3.1508 5.5014 -13.0500 7.0984 -13.8786 -10.2411 -1.0523 -0.0009 -16.1359 -4342.4120 -1069.7484 -723.0781 -61.1349 91.6030 -35.7362 12.2187 12.8634 8.2914 -928.2206 -909.3759 -295.4993 35.7943 7.0419 -4.7374 0 -713.1938473 6.002E-9 8.17E-6 4.3231219,-0.4389773,-3.8841446,-2.1224577,0.2081136,3.6095956 C01 [X(C15H21N1O1)] 0.5266774 0.4925511 -0.6259725 @ 0.000011531 0.000014984 -0.000007825 0.000001441 -0.000007462 -0.000000289 -0.000021769 0.000007864 0.000014526 -0.000004096 -0.000005718 -0.000000935 0.000000017 -0.000006739 -0.000007087 0.000009091 -0.000008661 -0.000005408 -0.000001187 -0.000014600 -0.000009504 -0.000006442 -0.000014279 0.000003082 0.000018878 0.000007064 0.000004960 -0.000001454 -0.000002348 0.000007261 0.000005008 -0.000002204 -0.000018031 -0.000010562 0.000004220 0.000006665 0.000006220 0.000009966 0.000001025 0.000001654 0.000004631 0.000010258 0.000002484 0.000011859 0.000004451 -0.000009043 0.000010812 0.000011138 -0.000000407 0.000006287 0.000010039 0.000004480 -0.000004950 -0.000009711 -0.000010252 -0.000000151 0.000005266 -0.000007648 -0.000002592 0.000009934 -0.000001861 -0.000003819 -0.000006613 0.000004356 0.000002235 -0.000007837 -0.000002719 -0.000013543 -0.000007985 -0.000001955 -0.000012518 -0.000005394 -0.000008024 -0.000012447 0.000001500 -0.000005155 -0.000009491 -0.000000799 0.000002641 0.000007202 -0.000000613 0.000000949 0.000003841 0.000004461 0.000002943 0.000002323 -0.000003123 0.000003848 0.000006698 -0.000001949 0.000005852 -0.000008219 -0.000013078 0.000008926 -0.000002663 -0.000014139 0.000005768 -0.000010335 -0.000014971 0.000007190 0.000012460 -0.000001672 -0.000004758 0.000004550 0.000010749 0.000004081 0.000012866 0.000004711 -0.000007418 0.000003421 0.000015084 -0.000002608 0.000009456 0.000011851 210.1665999999999 AuxInfo=1/0/N:11,10,17,15,16,8,7,13,14,5,6,4,12,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s1s6;s3;s4;s9;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264844 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,10,17,15,16,8,7,13,14,5,6,4,12,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s1s6;s3;s4;s9;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7833.inp" -scrdir="/scratch/" chk=000264844-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000050 0.031527 0.011309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.313342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.5164437311 212 492 212 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,10,17,15,16,8,7,13,14,5,6,4,12,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s1s6;s3;s4;s9;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352461 0.000000 1.492162 1.501064 0.000000 3.727757 1.493519 2.524579 0.000000 2.461789 2.540660 1.556687 2.963221 0.000000 2.391044 1.481234 2.380615 2.564243 3.153110 0.000000 4.219493 2.539020 2.984996 1.555677 2.544816 3.278719 0.000000 3.837594 2.967543 2.576169 2.551177 1.549125 3.831966 1.547402 0.000000 1.485812 2.338909 2.424103 3.770980 3.412096 1.551217 4.464825 4.566541 0.000000 2.446432 2.512223 1.534371 3.224890 2.577541 3.689465 3.863620 3.261238 3.544154 0.000000 4.821386 2.496576 3.870778 1.539064 4.396566 3.005555 2.573261 3.933258 4.425379 4.573943 0.000000 2.475375 3.709335 3.658248 5.027140 4.232213 2.582879 5.447202 5.488126 1.519559 4.859603 5.580688 0.000000 3.754745 4.691335 4.910103 5.962404 5.591910 3.403036 6.517768 6.759351 2.537598 6.041866 6.214799 1.417467 0.000000 2.858856 4.413861 4.002913 5.612789 4.093605 3.446311 5.668551 5.432632 2.561222 5.247611 6.365365 1.416325 2.442198 0.000000 4.905875 5.981023 6.110039 7.193771 6.581804 4.640894 7.578377 7.771375 3.842526 7.291126 7.423469 2.458874 1.412947 2.824961 0.000000 4.255955 5.766150 5.406382 6.908223 5.366305 4.673656 6.863697 6.650230 3.856258 6.645279 7.552629 2.455083 2.819617 1.412774 2.444183 0.000000 5.111463 6.438475 6.320726 7.609283 6.490726 5.168809 7.732825 7.727332 4.362151 7.554123 8.023904 2.843579 2.449343 2.452322 1.414423 1.414450 0.000000 4.122466 2.087366 2.768412 1.110947 3.317460 3.440307 2.162323 2.770727 4.410226 2.898392 2.152772 5.788836 6.760606 6.380971 8.048049 7.732675 8.478924 0.000000 2.549511 2.850504 2.171483 3.378789 1.107173 2.918111 2.821759 2.180468 3.181694 3.490960 4.599236 3.649491 4.988441 3.318020 5.832441 4.487553 5.628207 4.011947 0.000000 2.802380 3.480750 2.187140 3.963319 1.105976 4.100538 3.513757 2.202738 4.038327 2.723309 5.445136 4.727876 6.137704 4.373397 7.046583 5.575229 6.812160 4.130506 1.779586 0.000000 2.873803 2.197508 2.834955 2.889185 3.038776 1.115456 3.066184 3.629534 2.198938 4.315867 3.327742 2.679894 3.549484 3.168187 4.551127 4.262547 4.851020 3.908384 2.467439 4.014801 0.000000 3.332073 2.141094 3.341437 2.930924 4.203550 1.102801 3.863367 4.699205 2.207348 4.473421 2.794393 3.075128 3.457315 4.158620 4.701150 5.240317 5.468591 3.797373 3.978843 5.177884 1.799296 0.000000 5.292722 3.478125 3.987573 2.185782 3.511315 4.269975 1.107499 2.196041 5.529052 4.645504 2.799931 6.526881 7.549903 6.751687 8.601869 7.913022 8.766598 2.481089 3.840223 4.366950 4.056447 4.705433 0.000000 4.340424 2.858423 3.399110 2.193974 2.836418 3.067988 1.109443 2.188806 4.341993 4.572783 2.812740 5.066862 6.055377 5.209494 6.987889 6.272010 7.085435 3.086766 2.662452 3.853216 2.511886 3.607630 1.781630 0.000000 4.621087 3.976418 3.527957 3.516213 2.185051 4.636198 2.193593 1.106509 5.354478 4.241194 4.755799 6.068869 7.353929 5.788094 8.230334 6.868182 8.020151 3.790958 2.489622 2.546815 4.209744 5.514573 2.556866 2.504735 0.000000 4.283003 3.374374 2.885715 2.840216 2.195435 4.522002 2.184051 1.109234 5.166931 3.014296 4.257297 6.243200 7.523617 6.261819 8.612700 7.535471 8.621433 2.602959 3.101007 2.522817 4.526216 5.338878 2.496216 3.099811 1.775241 0.000000 2.114136 2.739500 2.992319 4.177760 4.260124 2.179140 5.157951 5.343581 1.108786 3.735469 4.656700 2.167449 2.693977 3.408650 4.085117 4.585719 4.861303 4.664096 4.200530 4.841080 3.080320 2.407574 6.162027 5.152767 6.230674 5.797429 0.000000 2.655934 3.454690 2.170994 4.231217 2.841803 4.444854 4.644403 3.735134 4.006546 1.103686 5.632111 5.119607 6.361433 5.292918 7.512223 6.628022 7.631481 3.932453 3.729071 2.544222 4.972164 5.317619 5.438169 5.299065 4.546763 3.456069 4.238728 0.000000 3.427538 2.877139 2.198294 3.052574 2.836211 4.259236 3.578484 2.970573 4.433564 1.105061 4.423925 5.781792 6.967073 6.138166 8.226582 7.535695 8.478331 2.417842 3.883498 3.005020 4.805292 4.980077 4.139126 4.485452 3.944211 2.390148 4.653595 1.789412 0.000000 2.704010 2.682994 2.165406 3.535317 3.521371 3.780222 4.520746 4.198037 3.509690 1.101733 4.631261 4.915393 5.920060 5.551487 7.241722 6.940945 7.687193 3.156966 4.310099 3.758522 4.626637 4.357821 5.278584 5.200749 5.233738 3.960539 3.362728 1.795027 1.794414 0.000000 4.964556 2.848369 4.234514 2.200894 4.614608 2.803610 2.832579 4.264554 4.332197 5.216194 1.105778 5.243105 5.752577 6.000260 6.845234 7.058175 7.434618 3.091143 4.549297 5.713993 2.862084 2.440717 3.146593 2.619645 4.946129 4.824090 4.672870 6.216437 5.210715 5.319321 0.000000 4.931506 2.697272 4.136423 2.187311 4.989003 3.177644 3.531525 4.734502 4.408699 4.647830 1.104579 5.646066 6.129906 6.623315 7.409730 7.825025 8.173582 2.514232 5.246717 5.990234 3.789847 2.720147 3.816267 3.820366 5.656865 4.948405 4.370074 5.738252 4.587349 4.440186 1.793580 0.000000 5.787542 3.448265 4.691438 2.181269 5.036329 4.073128 2.833219 4.254629 5.500641 5.243106 1.104818 6.648963 7.297549 7.363926 8.477805 8.538052 9.042408 2.463297 5.310478 6.047003 4.279875 3.879762 2.607803 3.180492 4.965235 4.440247 5.742779 6.297267 4.879376 5.356396 1.783827 1.791807 0.000000 4.104144 4.691191 5.144053 5.935565 6.050050 3.457901 6.717549 7.118693 2.734520 6.151960 5.991711 2.180373 1.097751 3.437705 2.177032 3.917274 3.442000 6.680868 5.577579 6.677256 3.850031 3.208865 7.700223 6.331159 7.823375 7.806874 2.489466 6.589146 7.048217 5.851652 5.571194 5.726598 7.077088 0.000000 2.488987 4.174686 3.461589 5.289653 3.280958 3.526040 5.170812 4.680851 2.756086 4.661797 6.263247 2.166050 3.427879 1.094510 3.918994 2.186662 3.448826 5.972139 2.538690 3.400160 3.205494 4.442718 6.247146 4.816431 4.965895 5.474944 3.715598 4.592349 5.495243 5.148685 6.018137 6.625214 7.196619 4.333292 0.000000 5.873351 6.809489 7.061713 7.993461 7.610293 5.438351 8.459356 8.756661 4.713724 8.206297 8.066396 3.449279 2.177405 3.920915 1.095987 3.439118 2.180370 8.853125 6.873878 8.110565 5.400467 5.315604 9.451711 7.847063 9.238085 9.593473 4.786216 8.467187 9.141145 8.065876 7.441985 7.966609 9.111794 2.503396 5.014830 0.000000 4.891130 6.474097 5.956840 7.535237 5.667450 5.490570 7.297537 6.925895 4.735332 7.166894 8.279966 3.445660 3.915734 2.176281 3.438309 1.096194 2.179004 8.341180 4.753471 5.725486 4.967015 6.149637 8.316321 6.688943 6.986574 7.819538 5.535449 7.034242 8.014360 7.582735 7.790867 8.646795 9.214546 5.013330 2.519330 4.346377 0.000000 6.176480 7.513231 7.382914 8.648760 7.468587 6.226134 8.702404 8.685429 5.458000 8.617942 9.029003 3.939511 3.443295 3.445892 2.181897 2.182738 1.095934 9.539780 6.562774 7.745222 5.844487 6.489379 9.715041 7.999028 8.901614 9.605842 5.936898 8.654055 9.540233 8.767467 8.385274 9.197730 10.028526 4.347611 4.357115 2.514253 2.513245 0.000000 C15H21NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,10,17,15,16,8,7,13,14,5,6,4,12,9,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s4;s5s7;s1s6;s3;s4;s9;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9183997 0.2708805 0.2537785 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= 10440 NPrTT= 52423 LenC2= 9626 LenP2D= 31664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.875103520514 -712.983527424809 -0.108423904294 -713.185792992616 -0.202265567808 -713.186800247354 -0.001007254738 -713.193262372336 -0.006462124982 -713.193533492661 -0.000271120325 -713.193551327170 -0.000017834508 -713.193555395795 -0.000004068625 -713.193888667068 -0.000333271274 -713.193889233933 -0.000000566864 -713.193889184904 0.000000049029 -713.193889367103 -0.000000182199 -713.193889373014 -0.000000005911 -713.193889373662 -0.000000000647 -713.193889373745 -0.000000000084 -713.193889373734 0.000000000011 -713.193889374 16 7.094315168919e+02 -4.151385429185e+03 1.482243579188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737115. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.54D+02 7.59D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 4.38D+01 1.66D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.79D-01 4.75D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 2.60D-05 5.72D-04. 59 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 7.88D-09 8.99D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 9.04D-13 7.17D-08. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 4.93D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.557 -7.967 155.060 9.980 13.811 130.301 320.849 -20.723 278.758 29.191 41.482 228.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2802.800S Mon Mar 5 22:34:48 2018 -18.75111 -13.98577 -9.97319 -9.94902 -9.92950 -9.92171 -9.90971 -9.90335 -9.90226 -9.90199 -9.90165 -9.89693 -9.89506 -9.89115 -9.88776 -9.88564 -9.87599 -0.93873 -0.82567 -0.77330 -0.72942 -0.70571 -0.69001 -0.66918 -0.66165 -0.62095 -0.61143 -0.57093 -0.54476 -0.54170 -0.52806 -0.51167 -0.48007 -0.45927 -0.44372 -0.43159 -0.41250 -0.40580 -0.39669 -0.38749 -0.38488 -0.38151 -0.36767 -0.36458 -0.35681 -0.35122 -0.34404 -0.34120 -0.32867 -0.32022 -0.31488 -0.31185 -0.29843 -0.29553 -0.29327 -0.29170 -0.28529 -0.27618 -0.26449 -0.22159 -0.21899 -0.19465 -0.16122 -0.03482 -0.03355 0.06391 0.07441 0.08149 0.08513 0.09183 0.09783 0.10345 0.10977 0.12020 0.12089 0.12830 0.13181 0.13536 0.14055 0.14293 0.14458 0.15484 0.15730 0.16389 0.16639 0.17262 0.17389 0.17996 0.18433 0.18677 0.19823 0.20301 0.20626 0.21553 0.21998 0.22443 0.22539 0.23820 0.24033 0.24975 0.25500 0.26174 0.27039 0.27638 0.28265 0.29074 0.29580 0.29803 0.31434 0.32188 0.32338 0.33866 0.34566 0.35617 0.35936 0.36085 0.37015 0.37127 0.37414 0.38394 0.39270 0.40158 0.40480 0.40817 0.41416 0.41705 0.42433 0.43137 0.44148 0.44449 0.44992 0.46428 0.46633 0.47287 0.49202 0.49943 0.50650 0.51564 0.52963 0.53418 0.57932 0.59253 0.61218 0.62018 0.63351 0.63567 0.65517 0.65902 0.67692 0.72806 0.74507 0.75030 0.79437 0.82040 0.86080 0.88741 0.89163 0.91321 0.92096 0.93221 0.93577 0.94484 0.96869 0.98212 0.99128 1.00008 1.02728 1.05198 1.05657 1.06804 1.08044 1.08238 1.09640 1.11206 1.11634 1.12508 1.14025 1.14755 1.16555 1.17013 1.18098 1.19393 1.21118 1.24062 1.26818 1.28741 1.30913 1.34363 1.35027 1.37489 1.44884 1.47088 1.50392 1.57143 1.86584 22.32760 22.46122 22.52826 22.56083 22.56374 22.58329 22.62157 22.63957 22.64892 22.65868 22.66686 22.67799 22.68764 22.70576 22.78594 31.57409 41.61533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N 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 H -0.313613 -0.162357 0.352421 -0.056433 -0.425955 -0.453857 -0.400595 -0.426432 -0.196240 -0.743295 -0.749351 0.466556 -0.434587 -0.392524 -0.228069 -0.225462 -0.242269 0.212545 0.210762 0.215420 0.207355 0.235066 0.200828 0.198497 0.215696 0.201168 0.222250 0.229209 0.204248 0.242806 0.219228 0.232618 0.217922 0.230512 0.262381 0.223849 0.223116 0.226587 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 O N C C C C C C C C C C C C C C C -0.313613 -0.162357 0.352421 0.156112 0.000227 -0.011436 -0.001269 -0.009567 0.026010 -0.067032 -0.079583 0.466556 -0.204075 -0.130143 -0.004220 -0.002346 -0.015682 0.00000 5.39272733e-01 4.68859674e-01 -6.33419724e-01 2.06557446e+02 -7.96676063e+00 1.55060123e+02 9.97975813e+00 1.38110786e+01 1.30301441e+02 -9.0592 -0.0009 -0.0008 -0.0008 5.8849 12.9430 20.1371 48.4804 67.5289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6984 46.4932 67.4844 127.4791 152.6537 171.9948 176.4438 201.7156 238.2442 248.7538 258.3301 278.8677 308.3343 330.0587 354.9685 403.6831 405.1790 419.9992 459.8530 502.6198 512.6288 552.7201 574.1694 587.9268 615.7713 634.8594 687.7948 705.2792 762.9507 799.2227 805.2957 829.6278 854.5508 857.2328 861.8650 897.4112 918.4321 928.1040 942.8965 964.6576 970.9685 979.5980 989.6461 996.0801 1019.5996 1025.4775 1028.1711 1030.8108 1064.2042 1069.6284 1084.5703 1101.6929 1129.3957 1139.2640 1170.3146 1171.4991 1179.9161 1181.5210 1200.8556 1213.0020 1215.1307 1225.4556 1274.2521 1284.5670 1296.7088 1300.3641 1317.2995 1321.0268 1336.5901 1339.9685 1343.9563 1355.5611 1380.2344 1384.7810 1386.2593 1438.9562 1453.1908 1456.3250 1462.3946 1465.8638 1471.8561 1474.9155 1481.4261 1482.3370 1485.1678 1594.0005 1615.0856 2894.2586 2954.4240 2970.4324 2975.8483 2976.9545 2981.6040 2989.7298 2995.0037 3029.5607 3037.9641 3053.5299 3057.3679 3076.6218 3086.0397 3087.8082 3110.9738 3112.6501 3124.6407 3138.4675 3155.5931 3167.3504 3.6221 4.2510 3.7549 2.5357 2.6308 1.2322 3.2946 2.3630 1.5506 1.6179 2.6383 2.7354 2.9802 3.8586 2.2509 2.8565 2.8604 3.7156 2.9935 3.5063 2.7194 2.8108 2.5979 3.4532 6.0846 4.2176 3.3137 1.8192 1.7773 3.1809 2.4985 2.8684 1.4626 1.3728 2.2737 2.4237 1.6658 2.1132 1.7192 1.6519 1.8260 1.3887 5.5531 1.3477 2.4730 2.2174 1.9546 1.8309 1.9509 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