Gaussian 09 GINC-KIMIK2027 CBGUSER 000241564 EM64L-G09RevD.01 15-Jan-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 250.19069999999988 0 1 AuxInfo=1/0/N:20,10,18,19,8,9,13,16,17,6,7,15,11,14,5,12,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,12.2,14.3,16.3,17.1,20.1/rA:41O1NNN1CCCCCCCC3CC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s8s9;s2;s1s2s3;s11;s3;s4s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26834.inp" -scrdir="/scratch/" chk=000241564.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 000241564 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 18 19 19 20 12 5 11 12 12 14 36 15 6 7 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 13 32 33 15 34 35 16 17 18 37 19 38 20 39 20 40 41 1.2198 1.5083 1.4823 1.4285 1.42 1.4333 1.0237 1.1555 1.5425 1.5406 1.1234 1.5333 1.1121 1.1072 1.5338 1.1046 1.1125 1.5358 1.1067 1.1067 1.5356 1.1065 1.1068 1.1055 1.1082 1.5459 1.114 1.1163 1.4488 1.117 1.1235 1.4118 1.4048 1.3951 1.0861 1.3956 1.0951 1.3985 1.0899 1.3985 1.0904 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 12 12 14 2 2 2 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 2 2 2 13 13 32 1 1 2 11 11 11 15 15 34 3 3 16 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 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 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 14 36 36 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 2 3 3 15 34 35 34 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 114.7287 118.1865 120.2215 124.9367 118.7907 115.4477 112.2043 109.9702 106.0283 110.8763 109.081 108.4982 109.9686 109.4444 110.5982 109.7898 110.5916 106.3805 109.696 110.4906 109.9948 110.7605 109.891 105.9494 111.1733 109.6527 110.1641 109.79 109.9082 106.0219 111.2609 110.2144 109.4843 109.9936 109.7931 105.9552 111.5615 109.9725 109.5264 110.0025 109.4821 106.1474 112.3376 109.8429 108.4753 110.3133 110.0298 105.6062 121.9627 122.5846 115.4009 111.2694 110.5593 109.6397 110.1407 110.2563 104.7846 116.6417 122.9335 120.4093 119.2814 121.0416 119.677 119.2315 120.6187 120.1485 120.6177 119.4971 119.8851 120.8107 119.3078 119.8814 119.6488 120.1639 120.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 4 4 15 15 13 13 39 39 -1 -2 180.0239 estimate D2E/DX2|estimate D2E/DX2 180.0833 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 11 11 11 12 12 12 5 5 5 12 12 12 5 5 11 11 14 14 36 36 12 12 36 36 2 2 2 7 7 7 21 21 21 2 2 2 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 3 3 17 17 3 3 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 21 6 7 21 13 32 33 13 32 33 1 3 1 3 1 2 1 2 16 17 16 17 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 34 35 15 34 35 15 34 35 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 89.3877 -146.7054 -29.6006 -61.7197 62.1872 179.292 -83.1276 153.6913 38.7229 67.3437 -55.8374 -170.8058 -4.4913 178.0622 -153.9678 28.5857 -1.3527 176.0763 -170.456 6.973 -173.8103 7.6236 -4.3824 177.0515 -178.1866 61.1303 -55.7533 58.4133 -62.2698 -179.1534 -61.0084 178.3085 61.4249 176.8184 54.4275 -62.197 -58.506 179.1031 62.4786 61.2648 -61.1261 -177.7506 -56.1838 -177.776 65.9059 64.2909 -57.3013 -173.6194 -178.621 59.7867 -56.5313 56.6179 -65.6743 178.158 178.8482 56.556 -59.6117 -64.4293 173.2784 57.1107 55.0085 177.3486 -66.3657 176.5206 -61.1393 55.1464 -67.2295 55.1105 171.3963 -55.309 -177.6319 66.0909 67.1108 -55.2121 -171.4893 -176.6689 61.0082 -55.269 173.2908 -63.9827 51.0558 -63.7924 58.9341 173.9726 52.3296 175.0561 -69.9054 -178.3324 1.6603 0.2721 -179.7352 178.2859 -2.1342 -0.228 179.3519 -0.1211 179.934 179.8861 -0.0588 0.0327 179.9695 -179.5492 0.3876 -0.0715 -179.9706 179.8731 -0.026 0.1168 -179.9841 -179.8196 0.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11591 LenP2D= 36823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.17D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00234 0.00431 0.00467 0.00490 0.00586 0.00975 0.01156 0.01259 0.01366 0.01772 0.01814 0.01892 0.01981 0.02032 0.02083 0.02097 0.02108 0.02119 0.02122 0.02130 0.02141 0.03685 0.03904 0.03988 0.04176 0.04505 0.04762 0.04813 0.04852 0.05114 0.05344 0.05468 0.05527 0.05607 0.05661 0.05901 0.05992 0.06559 0.06736 0.07652 0.07929 0.08024 0.08089 0.08120 0.08279 0.08411 0.08691 0.09279 0.11972 0.12024 0.12964 0.13993 0.15803 0.15855 0.15979 0.16000 0.16001 0.16009 0.16077 0.16199 0.16770 0.18842 0.21280 0.21914 0.21987 0.22004 0.23124 0.23363 0.23750 0.24631 0.25217 0.25867 0.27226 0.27374 0.27742 0.27956 0.28596 0.28765 0.29207 0.31233 0.31352 0.31468 0.31863 0.32048 0.32320 0.32453 0.32584 0.32785 0.32910 0.32942 0.32952 0.32966 0.32975 0.33082 0.33190 0.34013 0.34748 0.34823 0.35107 0.35186 0.36437 0.37348 0.38620 0.40629 0.40981 0.41298 0.41756 0.43448 0.44621 0.45106 0.45859 0.46444 0.52512 0.54251 0.79867 1.20919 RFO step: Lambda=-1.11091798D-08. 1 2 0.00038202 0.00000009 0.00000009 0.00000008 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 A76 A77 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 2.40033 2.84110 2.77427 2.66018 2.66088 2.69558 1.92774 2.25560 2.93170 2.92989 2.10004 2.92674 2.08587 2.09495 2.92588 2.09308 2.08655 2.92405 2.09161 2.09927 2.92428 2.09922 2.09162 2.09228 2.09527 2.96459 2.09192 2.08512 2.77965 2.09091 2.08917 2.68906 2.68485 2.66261 2.07630 2.66853 2.06080 2.67288 2.07051 2.67082 2.07121 2.06934 2.04836 2.07847 2.15525 2.22822 2.06657 1.98770 1.97861 1.96080 1.82900 1.94673 1.86642 1.87248 1.92751 1.89876 1.91476 1.92074 1.92501 1.87617 1.93028 1.91032 1.89426 1.92778 1.92204 1.87811 1.94206 1.91156 1.91583 1.92595 1.90422 1.86252 1.94373 1.91502 1.91169 1.90445 1.92542 1.86172 1.93776 1.92250 1.90535 1.92278 1.90617 1.86781 1.96077 1.95149 1.89661 1.91757 1.89447 1.83788 2.12883 2.13915 2.01520 1.95727 1.92237 1.90281 1.90708 1.90745 1.86448 2.03520 2.16387 2.08411 2.10380 2.09227 2.08712 2.08213 2.08224 2.11881 2.09913 2.08495 2.09910 2.11976 2.07238 2.09104 2.07743 2.10138 2.10437 3.13461 3.10816 2.02726 -2.02906 -0.00175 -1.06580 1.16107 -3.09480 -1.61044 2.50721 0.48607 1.48030 -0.68524 -2.70638 -0.04570 3.09447 -3.13561 0.00456 -0.02599 3.11703 -3.12488 0.01814 -3.11682 0.02891 -0.01631 3.12943 -3.06894 1.10445 -0.94346 0.98008 -1.12972 3.10556 -1.06211 3.11128 1.06337 3.06291 0.93511 -1.11004 -0.97659 -3.10439 1.13364 1.06192 -1.06588 -3.11103 -0.97763 -3.11172 1.13199 1.11901 -1.01508 -3.05455 -3.09705 1.05205 -0.98743 0.97012 -1.14033 3.10474 3.08762 0.97717 -1.06094 -1.12353 3.04921 1.01110 0.97873 3.11342 -1.12367 3.10448 -1.04401 1.00208 -1.13770 0.99700 3.04309 -0.97458 -3.10911 1.12733 1.14205 -0.99249 -3.03923 -3.10126 1.04739 -0.99936 -3.11685 -0.98893 1.05156 -0.93260 1.19531 -3.04738 1.06859 -3.08669 -1.04619 -3.13791 0.00573 -0.00027 -3.13981 3.13784 -0.00525 0.00050 3.14059 0.00008 -3.14065 3.13963 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-0.00034 0.00018 0.00014 0.00019 0.00015 0.00005 0.00006 0.00010 -0.00006 -0.00006 -0.00002 -0.00004 -0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00008 0.00011 0.00010 0.00002 0.00005 0.00004 0.00008 0.00011 0.00010 0.00006 0.00007 0.00007 0.00008 0.00009 0.00010 0.00007 0.00008 0.00008 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00014 -0.00014 -0.00018 -0.00014 -0.00015 -0.00018 -0.00011 -0.00011 -0.00015 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00003 0.00001 -0.00001 2.40034 2.84110 2.77422 2.66020 2.66090 2.69562 1.92774 2.25563 2.93173 2.92988 2.10004 2.92670 2.08586 2.09496 2.92590 2.09309 2.08653 2.92407 2.09161 2.09926 2.92428 2.09923 2.09163 2.09228 2.09527 2.96461 2.09192 2.08513 2.77964 2.09091 2.08917 2.68906 2.68487 2.66262 2.07631 2.66854 2.06079 2.67288 2.07051 2.67083 2.07121 2.06935 2.04831 2.07854 2.15523 2.22828 2.06658 1.98763 1.97856 1.96090 1.82896 1.94675 1.86640 1.87246 1.92755 1.89869 1.91472 1.92076 1.92505 1.87619 1.93024 1.91036 1.89428 1.92777 1.92203 1.87810 1.94206 1.91154 1.91588 1.92594 1.90421 1.86251 1.94373 1.91501 1.91171 1.90445 1.92542 1.86171 1.93776 1.92251 1.90536 1.92277 1.90616 1.86781 1.96077 1.95147 1.89660 1.91761 1.89443 1.83791 2.12884 2.13915 2.01519 1.95728 1.92236 1.90282 1.90708 1.90747 1.86445 2.03516 2.16393 2.08409 2.10382 2.09227 2.08710 2.08214 2.08223 2.11881 2.09913 2.08494 2.09911 2.11977 2.07238 2.09103 2.07743 2.10139 2.10437 3.13459 3.10809 2.02730 -2.02894 -0.00163 -1.06566 1.16128 -3.09459 -1.60996 2.50766 0.48650 1.48068 -0.68488 -2.70604 -0.04596 3.09418 -3.13577 0.00438 -0.02635 3.11670 -3.12524 0.01781 -3.11665 0.02905 -0.01613 3.12957 -3.06889 1.10451 -0.94336 0.98002 -1.12978 3.10554 -1.06215 3.11124 1.06338 3.06289 0.93509 -1.11008 -0.97657 -3.10437 1.13364 1.06191 -1.06588 -3.11106 -0.97755 -3.11162 1.13209 1.11903 -1.01503 -3.05451 -3.09697 1.05215 -0.98733 0.97017 -1.14027 3.10481 3.08770 0.97726 -1.06084 -1.12346 3.04928 1.01118 0.97871 3.11340 -1.12367 3.10443 -1.04406 1.00205 -1.13777 0.99693 3.04303 -0.97464 -3.10918 1.12727 1.14197 -0.99257 -3.03930 -3.10135 1.04730 -0.99944 -3.11699 -0.98908 1.05138 -0.93275 1.19516 -3.04756 1.06848 -3.08679 -1.04634 -3.13793 0.00571 -0.00024 -3.13979 3.13787 -0.00519 0.00049 3.14062 0.00007 -3.14066 3.13963 -0.00111 -0.00059 3.14057 -3.14068 0.00048 -0.00016 -3.14109 3.14057 -0.00036 0.00042 3.14135 -3.14073 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001450 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477883e-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 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 18 19 19 20 12 5 11 12 12 14 36 15 6 7 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 13 32 33 15 34 35 16 17 18 37 19 38 20 39 20 40 41 1.2702 1.5034 1.4681 1.4077 1.4081 1.4264 1.0201 1.1936 1.5514 1.5504 1.1113 1.5488 1.1038 1.1086 1.5483 1.1076 1.1042 1.5473 1.1068 1.1109 1.5475 1.1109 1.1068 1.1072 1.1088 1.5688 1.107 1.1034 1.4709 1.1065 1.1055 1.423 1.4208 1.409 1.0987 1.4121 1.0905 1.4144 1.0957 1.4133 1.096 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 12 12 14 2 2 2 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 2 2 2 13 13 32 1 1 2 11 11 11 15 15 34 3 3 16 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 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 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 14 36 36 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 2 3 3 15 34 35 34 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 117.3625 119.0878 123.4869 127.6678 118.4058 113.8867 113.3658 112.3456 104.7942 111.5396 106.938 107.2851 110.4383 108.791 109.7077 110.0506 110.295 107.4967 110.5966 109.4531 108.5331 110.4535 110.125 107.6077 111.272 109.5242 109.7692 110.3488 109.1037 106.7144 111.3676 109.7223 109.5319 109.1169 110.3184 106.6686 111.0257 110.1513 109.1683 110.167 109.2155 107.0174 112.3436 111.8124 108.6679 109.8687 108.5451 105.3029 121.9729 122.5644 115.4626 112.1432 110.1438 109.0232 109.2678 109.2891 106.8266 116.6085 123.9805 119.4106 120.5387 119.8782 119.5829 119.2975 119.3036 121.3989 120.2715 119.4586 120.2698 121.4535 118.7385 119.8079 119.0281 120.4001 120.5718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 4 15 13 39 -1 179.5997 -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 11 11 11 12 12 12 5 5 5 12 12 12 5 5 11 11 14 14 36 36 12 12 36 36 2 2 2 7 7 7 21 21 21 2 2 2 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 3 3 17 17 3 3 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 21 6 7 21 13 32 33 13 32 33 1 3 1 3 1 2 1 2 16 17 16 17 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 34 35 15 34 35 15 34 35 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 116.1536 -116.2566 -0.1 -61.0657 66.5241 -177.3193 -92.2715 143.6527 27.8497 84.8147 -39.2611 -155.0641 -2.6186 177.3002 -179.6573 0.2615 -1.4891 178.5926 -179.0422 1.0395 -178.5809 1.6567 -0.9347 179.3029 -175.8372 63.2803 -54.0562 56.1544 -64.7281 177.9353 -60.8544 178.2631 60.9266 175.492 53.5781 -63.6005 -55.9547 -177.8686 64.9529 60.8435 -61.0705 -178.249 -56.0143 -178.2887 64.8583 64.1144 -58.1599 -175.013 -177.4479 60.2777 -56.5753 55.5837 -65.3364 177.8886 176.9076 55.9876 -60.7874 -64.3733 174.7067 57.9316 56.077 178.386 -64.3813 177.8734 -59.8176 57.4151 -65.1853 57.1237 174.3563 -55.8392 -178.1392 64.5911 65.4346 -56.8653 -174.135 -177.6893 60.0108 -57.259 -178.5822 -56.6617 60.2501 -53.4342 68.4863 -174.6019 61.2255 -176.854 -59.9422 -179.7893 0.3282 -0.0154 -179.8979 179.785 -0.3011 0.0288 179.9427 0.0046 -179.9458 179.8875 -0.0629 -0.0323 179.9407 -179.9443 0.0286 -0.0073 -179.9705 179.9427 -0.0205 0.0214 179.9845 -179.9512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 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-1561.6280 -1260.5702 -586.6844 -129.1447 57.2296 9.6821 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 0 250.19069999999988 AuxInfo=1/0/N:20,10,18,19,8,9,13,16,17,6,7,15,11,14,5,12,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,12.2,14.3,16.3,17.1,20.1/rA:41O1NNN1CCCCCCCC3CC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s8s9;s2;s1s2s3;s11;s3;s4s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342793 0.000000 2.349772 2.380895 0.000000 6.979176 4.931934 5.438575 0.000000 2.821639 1.503445 3.769421 5.782495 0.000000 3.033478 2.552886 4.394605 6.490067 1.551387 0.000000 3.068704 2.537051 4.438451 7.011356 1.550431 2.564535 0.000000 4.329328 3.903111 5.896913 7.541235 2.546279 1.548764 2.989634 0.000000 4.351582 3.894074 5.929089 7.995914 2.547560 2.990273 1.548310 2.550903 0.000000 4.495615 4.407705 6.349026 8.522429 2.980175 2.555736 2.556921 1.547340 1.547464 0.000000 3.694946 1.468083 2.823476 3.549445 2.538610 3.628868 3.615327 4.861336 4.854042 5.503568 0.000000 1.270200 1.407708 1.408074 5.762087 2.509934 3.115058 3.142831 4.566404 4.584628 4.945086 2.533263 0.000000 4.470800 2.523387 3.411282 2.664198 3.410948 3.960278 4.797049 5.204717 5.866107 6.203239 1.568791 3.353826 0.000000 2.964145 3.752672 1.426441 6.516117 5.045330 5.502415 5.549625 6.994492 7.030182 7.370394 4.231490 2.544046 4.682227 0.000000 5.843990 3.819475 4.455144 1.193610 4.687986 5.341465 5.983933 6.463881 7.004951 7.459213 2.522754 4.655706 1.470927 5.618573 0.000000 4.365320 4.780459 2.424437 6.472353 6.193758 6.728618 6.770943 8.250749 8.284301 8.696920 4.886076 3.774570 5.154253 1.422987 5.773591 0.000000 2.883215 4.471583 2.513705 7.832092 5.503256 5.734489 5.789279 7.125652 7.167051 7.352054 5.280840 3.081803 5.784497 1.420761 6.867381 2.455412 0.000000 5.361670 6.109841 3.729732 7.739401 7.473244 7.914494 7.960226 9.422627 9.459482 9.817985 6.291604 4.991480 6.519135 2.459205 7.100204 1.408991 2.836712 0.000000 4.246434 5.869457 3.780413 8.897541 6.913493 7.092686 7.147767 8.460908 8.504017 8.656897 6.597464 4.488820 7.021499 2.444628 8.006102 2.810567 1.412128 2.436835 0.000000 5.323941 6.579622 4.269162 8.874609 7.794184 8.082782 8.134233 9.525875 9.567036 9.810250 7.042237 5.290676 7.352184 2.845054 8.124148 2.448490 2.464647 1.414425 1.413337 0.000000 3.888509 2.085325 4.463962 5.283939 1.111295 2.155536 2.159329 2.751446 2.758640 3.315160 2.472634 3.378907 3.226846 5.831695 4.287449 6.849665 6.448888 8.191584 7.860088 8.645501 0.000000 2.371257 2.822389 4.137284 7.136223 2.174478 1.103793 2.831335 2.188433 3.396858 2.835803 4.123061 2.852161 4.500563 5.025246 5.953099 6.342008 5.014360 7.408952 6.315613 7.407684 3.069016 0.000000 3.537315 2.767847 4.433660 5.892080 2.189920 1.108600 3.521320 2.195161 3.992209 3.518400 3.528394 3.376710 3.403884 5.553591 4.750791 6.655632 5.923205 7.857960 7.250384 8.127962 2.489793 1.784137 0.000000 3.587702 2.739426 4.505209 6.827251 2.185055 3.518491 1.107612 3.988548 2.196047 3.519431 3.500561 3.418071 4.897951 5.631556 5.905625 6.726686 6.012617 7.935013 7.341556 8.214237 2.490940 3.836036 4.352383 0.000000 2.411965 2.801916 4.178873 7.623980 2.170545 2.829294 1.104153 3.399268 2.189256 2.840680 4.105524 2.877001 5.270140 5.072390 6.549344 6.382092 5.073514 7.453367 6.374316 7.460110 3.069624 2.648411 3.835046 1.784896 0.000000 4.850108 4.723870 6.506154 8.205569 3.505265 2.183930 3.994267 1.106833 3.513764 2.193270 5.704069 5.218096 5.842428 7.495618 7.118621 8.764239 7.508307 9.866414 8.776890 9.881884 3.763787 2.509745 2.529530 5.037463 4.227052 0.000000 5.116422 4.196994 6.386505 7.180780 2.827934 2.190113 3.402860 1.110886 2.827957 2.180244 4.858667 5.124110 5.103961 7.600762 6.195429 8.771412 7.896885 10.017313 9.265839 10.248608 2.572358 3.103435 2.511591 4.219660 4.080389 1.779437 0.000000 5.138881 4.192321 6.421058 7.679412 2.833238 3.409011 2.189090 2.830289 1.110861 2.180505 4.855395 5.144539 5.806357 7.638285 6.783713 8.807763 7.938624 10.056708 9.309518 10.291393 2.584932 4.082944 4.230576 2.508704 3.103467 3.839203 2.653926 0.000000 4.881322 4.709645 6.553761 8.910809 3.505791 3.992878 2.183636 3.513445 1.106839 2.192995 5.692589 5.243128 6.829246 7.549938 7.945071 8.815781 7.572452 9.923907 8.844791 9.946735 3.772694 4.221153 5.039141 2.534442 2.509312 4.359374 3.838000 1.778893 0.000000 5.591973 5.452698 7.449898 9.323158 3.984816 3.516497 3.517285 2.191010 2.191319 1.107189 6.460962 6.048031 7.110194 8.477048 8.302793 9.803468 8.435089 10.923369 9.722454 10.896903 4.133847 3.845436 4.360818 4.361753 3.850624 2.534897 2.500508 2.499404 2.536031 0.000000 4.132409 4.629167 6.244495 9.096005 3.388749 2.826627 2.830696 2.179512 2.180234 1.108769 5.904640 4.847751 6.633229 7.091867 7.980762 8.476362 6.868080 9.489112 8.094187 9.329792 4.006177 2.657564 3.840282 3.845766 2.666088 2.505204 3.092288 3.092772 2.504592 1.781512 0.000000 3.995319 2.142063 2.578911 3.556740 3.414197 4.588736 4.217395 5.860769 5.578764 6.366533 1.106999 2.760623 2.206129 3.854503 2.738123 4.280273 5.048606 5.674804 6.266721 6.545906 3.446874 4.937415 4.547720 3.885970 4.576806 6.717354 5.910920 5.624165 6.292541 7.349159 6.686984 0.000000 4.418197 2.099940 3.843136 3.619722 2.592081 3.848160 3.499927 4.798633 4.529662 5.346704 1.103399 3.383237 2.186251 5.249998 2.774866 5.901649 6.254665 7.305025 7.588608 8.059198 2.103751 4.543184 3.843652 3.224727 4.238059 5.741148 4.591163 4.302002 5.354427 6.196252 5.919852 1.757179 0.000000 4.197543 2.768071 2.922150 3.210238 3.843922 4.156091 5.225060 5.549002 6.386692 6.582578 2.209278 3.130077 1.106463 4.002906 2.112345 4.415388 5.091193 5.715661 6.244977 6.525562 3.938815 4.454382 3.529263 5.426328 5.490337 6.055953 5.627475 6.489914 7.331184 7.547152 6.852850 2.603905 3.104354 0.000000 4.677199 2.777431 4.126742 3.211169 3.184719 3.422246 4.689636 4.494772 5.519385 5.660737 2.194073 3.751245 1.105539 5.410330 2.111918 6.034283 6.355120 7.374972 7.635450 8.095471 2.857620 4.122432 2.697478 4.969224 5.251123 5.051966 4.283974 5.391327 6.561495 6.482972 6.177025 3.107668 2.508028 1.776139 0.000000 3.242394 2.526426 1.020118 4.553342 4.025919 4.801861 4.829131 6.292753 6.314058 6.838528 2.386358 2.095220 2.866101 2.062482 3.665014 2.500087 3.375125 3.907011 4.506890 4.734821 4.492119 4.752531 4.707736 4.752286 4.774561 6.960349 6.623867 6.648826 6.991424 7.915757 6.877375 1.893178 3.415535 2.450138 3.774909 0.000000 4.878378 4.761198 2.629103 5.626870 6.248345 6.905350 6.939921 8.431862 8.460061 8.961170 4.531821 4.034709 4.693407 2.188566 5.064942 1.098730 3.451946 2.172787 3.909284 3.440751 6.743969 6.687448 6.740991 6.799074 6.717912 9.007002 8.823404 8.855187 9.050001 10.056530 8.872060 3.803184 5.503397 4.026556 5.676148 2.252711 0.000000 2.167391 4.185648 2.761518 8.124778 4.963712 5.063530 5.121290 6.351705 6.394471 6.478007 5.249268 2.791100 5.843353 2.173584 7.074309 3.440721 1.090529 3.927198 2.188145 3.457012 5.994565 4.233924 5.387192 5.479050 4.300179 6.694497 7.205195 7.247002 6.760693 7.537408 5.907842 5.203386 6.147239 5.244653 6.257593 3.756414 4.349178 0.000000 6.395739 6.945456 4.592887 7.967484 8.362278 8.851504 8.894180 10.376538 10.411707 10.814763 6.949203 5.925742 7.083332 3.447361 7.471837 2.168914 3.932335 1.095665 3.434730 2.182531 9.007554 8.403879 8.732514 8.804696 8.444195 10.834484 10.917802 10.956010 10.889499 11.921756 10.528069 6.244266 7.939307 6.283301 7.998453 4.581960 2.490258 5.022788 0.000000 4.674754 6.571413 4.670942 9.896070 7.460805 7.513505 7.570714 8.781680 8.826871 8.878271 7.443483 5.164894 7.898601 3.432217 8.962149 3.906584 2.164197 3.432166 1.096036 2.176898 8.470961 6.629432 7.744895 7.839273 6.691889 9.015490 9.668847 9.713935 9.087427 9.901788 8.197931 7.188137 8.406146 7.130149 8.428700 5.481183 5.005307 2.507455 4.344854 0.000000 6.337925 7.670972 5.364042 9.852815 8.867658 9.116998 9.169065 10.541645 10.583921 10.800682 8.130854 6.370302 8.411261 3.940098 9.142969 3.442038 3.455474 2.183413 2.184263 1.095050 9.732929 8.400363 9.160912 9.248507 8.453385 10.857990 11.292364 11.336301 10.925097 11.876924 10.269593 7.612391 9.146721 7.558630 9.155230 5.808018 4.345565 4.362287 2.520855 2.515145 0.000000 0.4049155 0.1956139 0.1413046 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= 232 232 233 233 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11508 LenP2D= 36468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.68D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -860.193986345431 -860.096190679144 0.097795666287 -860.482663211442 -0.386472532298 -860.507609903196 -0.024946691754 -860.605247958291 -0.097638055095 -860.620262369764 -0.015014411473 -860.621586886577 -0.001324516813 -860.621765241123 -0.000178354546 -860.621814683337 -0.000049442215 -860.621710974763 0.000103708574 -860.621711202049 -0.000000227286 -860.621711336385 -0.000000134336 -860.621711497636 -0.000000161251 -860.621711532315 -0.000000034679 -860.621711533745 -0.000000001431 -860.621711533954 -0.000000000209 -860.621711533960 -0.000000000005 -860.621711533968 -0.000000000009 -860.621711534 18 8.567854610139e+02 -5.021831220787e+03 1.794383152620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52295233e-01 4.49089662e-01 4.38389318e-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 41 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003855952 0.061931831 -0.021300127 -0.002399409 -0.011225705 -0.006033655 0.004355731 0.003128262 0.001225200 0.009815426 -0.085783611 -0.002977275 -0.012765890 0.000246888 0.005024014 -0.001704219 0.002786320 -0.006019577 -0.001936740 0.005620365 0.002846480 0.004176099 0.000664525 -0.007998001 0.002522200 0.006360603 0.005828125 0.004892389 0.005362414 -0.001605751 -0.001292434 0.005694077 0.015638917 -0.000430864 -0.061244371 0.025275984 -0.000290886 0.011969313 -0.013319804 0.016259701 -0.012917136 0.003862774 -0.009333110 0.072437613 -0.001518351 0.001674651 0.000978748 -0.000409889 0.010272775 0.012189048 -0.005392050 -0.008683730 -0.006887882 0.003169918 -0.003588936 0.006578364 -0.002890906 -0.010129117 0.005081431 -0.002630140 -0.005928781 0.005274749 -0.002566031 0.002864875 -0.002591767 0.003579660 0.003410596 0.002308385 -0.000187241 0.000690404 -0.003129716 0.001119882 0.004720808 -0.004744122 -0.000655890 0.000191351 -0.000045884 -0.000698477 0.001312118 -0.001424131 0.001983212 0.001771942 -0.002337152 -0.000158671 0.000097484 0.000397614 0.000340256 0.001488286 0.000235532 -0.000166912 -0.001403188 -0.000444438 0.000028610 0.004667629 -0.001767558 -0.002834032 -0.006393214 0.003059299 -0.003870577 0.003807973 -0.002637705 0.004351512 -0.007178380 -0.009579835 0.007274238 0.000019640 0.002628526 -0.001419665 0.002220051 -0.006759173 0.002892622 -0.002861852 -0.003997740 0.001628715 -0.003202579 -0.002360984 0.001006519 -0.000154026 0.003256538 -0.001468612 -0.005410726 0.001688466 -0.000955001 0.085783611 0.014124850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.638140290211 -860.638181178935 -0.000040888724 -860.638181036188 0.000000142747 -860.638181288218 -0.000000252030 -860.638181318228 -0.000000030010 -860.638181325342 -0.000000007114 -860.638181325795 -0.000000000453 -860.638181325852 -0.000000000058 -860.638181325866 -0.000000000013 -860.638181326 9 8.561471167236e+02 -4.980631177708e+03 1.774134760997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.734005 -14.046190 -14.042179 -14.030200 -10.034900 -9.977641 -9.966673 -9.965182 -9.957535 -9.948687 -9.910579 -9.908964 -9.904469 -9.901469 -9.897063 -9.895050 -9.893920 -9.892123 -9.890810 -9.889970 -0.966952 -0.876941 -0.860652 -0.851732 -0.770262 -0.758033 -0.738954 -0.687181 -0.675981 -0.670764 -0.665067 -0.635396 -0.586856 -0.566775 -0.550532 -0.547023 -0.516910 -0.514130 -0.495522 -0.488126 -0.466608 -0.459741 -0.441124 -0.433015 -0.418063 -0.409200 -0.397876 -0.390431 -0.389938 -0.386866 -0.386390 -0.376270 -0.371406 -0.359622 -0.347910 -0.345691 -0.335626 -0.326263 -0.318993 -0.316223 -0.309423 -0.305919 -0.304548 -0.302388 -0.300745 -0.280748 -0.275350 -0.271463 -0.264839 -0.226097 -0.214740 -0.214110 -0.192871 -0.042236 -0.037292 -0.031842 -0.026285 0.006399 0.027174 0.057907 0.063013 0.076368 0.085271 0.091851 0.096037 0.102979 0.105597 0.110636 0.117446 0.121929 0.123736 0.132620 0.133335 0.138941 0.145983 0.146473 0.157194 0.160498 0.164600 0.170907 0.173975 0.180635 0.192512 0.194618 0.196209 0.199678 0.205018 0.208926 0.213512 0.215232 0.221428 0.225881 0.227923 0.236315 0.245245 0.256247 0.264326 0.273261 0.280818 0.281617 0.285439 0.293972 0.297160 0.302320 0.304948 0.318720 0.322031 0.327308 0.329864 0.331562 0.347288 0.351221 0.352342 0.358481 0.362180 0.368841 0.374399 0.381307 0.382281 0.386496 0.390905 0.397215 0.401420 0.409935 0.414106 0.427102 0.431693 0.435750 0.437241 0.455059 0.460436 0.471615 0.474859 0.477836 0.482639 0.489460 0.499974 0.510064 0.527163 0.542694 0.559934 0.586496 0.596015 0.603599 0.618693 0.625812 0.629915 0.648181 0.662422 0.673007 0.690776 0.702799 0.706696 0.720844 0.742304 0.783034 0.787132 0.818079 0.830047 0.841819 0.855413 0.871292 0.889688 0.909304 0.912410 0.934443 0.935343 0.943669 0.962104 0.966607 0.992296 1.012298 1.016080 1.018972 1.029935 1.043875 1.050587 1.074392 1.103926 1.111662 1.119266 1.126981 1.140882 1.151748 1.173711 1.194506 1.200035 1.213054 1.219165 1.252812 1.259019 1.286629 1.295495 1.318131 1.376944 1.392080 1.445606 1.446567 1.481086 1.508026 1.575091 1.776487 22.295580 22.386708 22.428208 22.488348 22.538734 22.552242 22.559196 22.594574 22.601450 22.621446 22.634012 22.670187 22.671488 22.677290 22.691227 22.771539 31.467277 31.501930 31.546481 41.587683 29.117022 22.044647 22.046415 22.047940 15.959436 15.958456 15.956807 15.949650 15.957386 15.959932 15.954804 15.956186 15.955846 15.956192 15.954516 15.958370 15.958388 15.956923 15.958470 15.956972 2.292147 2.161299 1.901225 2.206230 1.525060 1.410186 1.522895 1.581905 1.600928 1.399841 1.609638 1.645778 1.575747 1.383463 1.358504 1.552563 1.520974 1.319348 1.278089 1.212372 1.370824 1.255749 1.201498 1.269443 1.221765 1.185048 1.337882 1.007398 1.195207 1.274064 1.279472 1.296451 1.190835 1.815889 1.265289 1.555399 1.147047 1.205843 1.436376 1.943799 1.470330 1.315394 1.388410 1.335565 1.144567 1.195610 1.370963 1.297488 1.435020 1.140703 2.087392 2.275579 1.538708 1.706542 1.391824 1.747811 1.702261 1.972087 1.425762 1.202482 1.448638 1.430341 1.352746 1.280948 1.306058 1.145909 1.680481 1.116059 1.266383 1.587873 1.417471 1.240020 1.170801 1.163673 1.372763 1.329679 1.710319 1.320043 1.325966 1.506256 1.392906 1.373266 1.298822 1.784988 1.673156 1.288207 1.330996 1.463590 1.302404 1.324993 1.273691 1.249347 1.182028 1.425280 1.382429 1.474783 1.540484 1.348756 1.424861 1.407435 1.566845 1.611515 1.463841 1.695079 1.500778 1.511307 1.452144 1.833394 1.557260 1.377701 2.050000 1.852812 1.743937 1.871592 1.625514 1.415948 1.492131 1.533596 1.551177 1.916262 1.719157 2.068726 1.743804 1.652167 2.023539 1.798552 2.005349 1.931567 2.446631 2.352672 1.759735 2.440787 2.287488 2.289031 1.887482 2.103972 2.507763 2.166205 2.097735 2.148062 1.997343 2.224962 2.093335 2.103667 2.743905 2.258845 2.072949 2.085779 2.040486 2.136158 1.939869 1.784051 2.955008 2.225561 2.285011 2.749474 3.068531 2.637428 2.568129 3.071864 2.927788 3.415787 2.971512 2.693068 2.887010 2.972998 2.987127 3.058643 3.029881 3.046176 2.840860 2.955115 2.919478 2.826066 3.008137 2.863059 2.984968 2.847263 2.758475 2.639729 2.586622 2.863769 2.646051 2.758308 2.721672 2.603857 2.684475 2.710140 2.736228 2.997682 2.837459 2.846221 3.629048 3.030775 2.950749 2.877808 3.400443 3.103691 3.170867 3.486033 3.674686 5.157668 57.409306 57.406275 57.408413 57.418382 57.401869 57.405929 57.405949 57.412525 57.411743 57.383789 57.391587 57.386163 57.364137 57.396046 57.389152 57.381261 80.061447 80.070626 80.071555 105.843279 8.561471167236D+02 PT6370S 2018-01-15T19:48:47.000+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 41 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.261026 -0.194492 -0.516589 0.019285 -0.008880 -0.408712 -0.441797 -0.411009 -0.407848 -0.394872 -0.457587 0.279141 -0.402665 0.470039 -0.172893 -0.468452 -0.332627 -0.199087 -0.229857 -0.260952 0.187524 0.259825 0.173714 0.207496 0.259684 0.204551 0.193981 0.192218 0.204451 0.199713 0.203618 0.217659 0.249094 0.274369 0.251382 0.296190 0.227369 0.308534 0.228515 0.229260 0.231737 0.00000 -9.97764 -9.96667 -9.96518 -9.95754 -9.94869 -9.91058 -9.90896 -9.90447 -9.90147 -9.89706 -9.89505 -9.89392 -9.89212 -9.89081 -9.88997 -0.96695 -0.87694 -0.86065 -0.85173 -0.77026 -0.75803 -0.73895 -0.68718 -0.67598 -0.67076 -0.66507 -0.63540 -0.58686 -0.56677 -0.55053 -0.54702 -0.51691 -0.51413 -0.49552 -0.48813 -0.46661 -0.45974 -0.44112 -0.43301 -0.41806 -0.40920 -0.39788 -0.39043 -0.38994 -0.38687 -0.38639 -0.37627 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0.74230 0.78303 0.78713 0.81808 0.83005 0.84182 0.85541 0.87129 0.88969 0.90930 0.91241 0.93444 0.93534 0.94367 0.96210 0.96661 0.99230 1.01230 1.01608 1.01897 1.02993 1.04388 1.05059 1.07439 1.10393 1.11166 1.11927 1.12698 1.14088 1.15175 1.17371 1.19451 1.20003 1.21305 1.21916 1.25281 1.25902 1.28663 1.29550 1.31813 1.37694 1.39208 1.44561 1.44657 1.48109 1.50803 1.57509 1.77649 22.29558 22.38671 22.42821 22.48835 22.53873 22.55224 22.55920 22.59457 22.60145 22.62145 22.63401 22.67019 22.67149 22.67729 22.69123 22.77154 31.46728 31.50193 31.54648 41.58768 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 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 -18.73400 -14.04619 -14.04218 -14.03020 -10.03490 -9.97764 -9.96667 -9.96518 -9.95754 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2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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31 32 33 34 35 36 37 38 39 40 41 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.305809 -0.196187 -0.509426 -0.006832 0.017899 -0.427215 -0.424264 -0.395071 -0.395761 -0.389795 -0.476399 0.289848 -0.419222 0.472577 -0.146078 -0.456926 -0.340075 -0.200081 -0.214396 -0.259104 0.173297 0.262912 0.182374 0.193035 0.257991 0.203789 0.185495 0.186072 0.203564 0.198325 0.202994 0.230840 0.259425 0.269770 0.265887 0.303331 0.215220 0.309234 0.225876 0.224659 0.228224 0.00000 5.70047872e-01 2.18492381e-01 8.01701476e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4489 0.5554 0.2038 1.5650 -107.2789 -145.8625 -121.1020 4.1450 0.1536 -0.6023 17.4689 -21.1147 3.6458 4.1450 0.1536 -0.6023 -61.9850 187.7608 -4.4521 -45.2566 -0.3705 -5.1369 9.8505 -10.5318 -9.5641 9.8104 -6376.2322 -4257.9153 -514.7200 -127.2670 -62.1388 25.8423 -6.8271 -108.0189 -18.1284 -1567.1595 -1301.8443 -589.9507 -46.7382 -22.9443 -25.7553 0 -860.6381813 6.959E-9 7.094E-6 12.987687,-15.6982683,2.7105813,3.0817129,0.1141774,-0.4478218 C01 [X(C16H21N3O1)] 0.5700479 0.2184924 0.0801701 @ 0.000000543 0.000008046 -0.000008917 0.000008900 -0.000017556 -0.000001758 0.000012320 -0.000009842 0.000000156 0.000001210 -0.000029338 0.000017225 -0.000006056 0.000010538 0.000016895 0.000018994 0.000007733 -0.000013808 -0.000005661 -0.000002792 -0.000003036 -0.000011250 -0.000013051 0.000001820 0.000001476 0.000007588 -0.000001665 0.000000662 0.000003930 0.000000062 -0.000008503 0.000018468 0.000004038 -0.000001285 -0.000006130 0.000007689 0.000006184 -0.000007966 0.000005562 -0.000003077 0.000000544 -0.000004978 0.000002790 0.000032597 -0.000007278 0.000004908 0.000001632 0.000000071 -0.000009331 0.000006161 -0.000004876 -0.000004421 -0.000001709 -0.000000958 0.000004858 -0.000002697 -0.000002003 -0.000003397 -0.000006640 -0.000006916 -0.000002134 0.000002026 0.000001211 -0.000002056 -0.000002676 0.000005898 -0.000000859 -0.000007269 0.000002513 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AuxInfo=1/0/N:20,10,18,19,8,9,13,16,17,6,7,15,11,14,5,12,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,12.2,14.3,16.3,17.1,20.1/rA:41O1NNN1CCCCCCCC3CC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s8s9;s2;s1s2s3;s11;s3;s4s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241564 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:20,10,18,19,8,9,13,16,17,6,7,15,11,14,5,12,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,12.2,14.3,16.3,17.1,20.1/rA:41O1NNN1CCCCCCCC3CC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s8s9;s2;s1s2s3;s11;s3;s4s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23539.inp" -scrdir="/scratch/" chk=000241564-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 000241564 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000314 0.000054 0.066841 0.022003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.039048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.7111088703 242 564 242 73 73 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 41 41 41 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 0 250.19069999999988 AuxInfo=1/0/N:20,10,18,19,8,9,13,16,17,6,7,15,11,14,5,12,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,12.2,14.3,16.3,17.1,20.1/rA:41O1NNN1CCCCCCCC3CC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s8s9;s2;s1s2s3;s11;s3;s4s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342793 0.000000 2.349772 2.380896 0.000000 6.979176 4.931934 5.438575 0.000000 2.821639 1.503444 3.769421 5.782495 0.000000 3.033478 2.552886 4.394605 6.490067 1.551387 0.000000 3.068703 2.537051 4.438451 7.011356 1.550431 2.564535 0.000000 4.329327 3.903111 5.896913 7.541234 2.546279 1.548764 2.989634 0.000000 4.351581 3.894074 5.929088 7.995914 2.547560 2.990273 1.548310 2.550902 0.000000 4.495615 4.407704 6.349026 8.522429 2.980175 2.555735 2.556921 1.547340 1.547465 0.000000 3.694947 1.468084 2.823475 3.549444 2.538610 3.628868 3.615328 4.861337 4.854043 5.503569 0.000000 1.270199 1.407708 1.408074 5.762087 2.509934 3.115058 3.142830 4.566404 4.584628 4.945086 2.533264 0.000000 4.470800 2.523387 3.411282 2.664198 3.410948 3.960278 4.797049 5.204717 5.866107 6.203238 1.568791 3.353826 0.000000 2.964146 3.752672 1.426442 6.516117 5.045330 5.502416 5.549625 6.994492 7.030182 7.370395 4.231490 2.544046 4.682227 0.000000 5.843990 3.819476 4.455144 1.193610 4.687986 5.341465 5.983933 6.463881 7.004951 7.459213 2.522754 4.655706 1.470927 5.618572 0.000000 4.365320 4.780459 2.424437 6.472353 6.193758 6.728619 6.770943 8.250749 8.284301 8.696920 4.886075 3.774570 5.154253 1.422987 5.773591 0.000000 2.883215 4.471583 2.513705 7.832091 5.503255 5.734489 5.789278 7.125651 7.167050 7.352054 5.280839 3.081802 5.784496 1.420761 6.867380 2.455412 0.000000 5.361671 6.109842 3.729733 7.739401 7.473244 7.914495 7.960226 9.422628 9.459482 9.817986 6.291604 4.991480 6.519135 2.459205 7.100203 1.408991 2.836713 0.000000 4.246434 5.869458 3.780413 8.897542 6.913493 7.092687 7.147766 8.460908 8.504016 8.656897 6.597464 4.488820 7.021499 2.444628 8.006102 2.810568 1.412128 2.436836 0.000000 5.323942 6.579623 4.269163 8.874609 7.794184 8.082783 8.134232 9.525875 9.567036 9.810250 7.042238 5.290677 7.352184 2.845054 8.124149 2.448491 2.464648 1.414426 1.413338 0.000000 3.888509 2.085325 4.463962 5.283939 1.111295 2.155536 2.159329 2.751446 2.758640 3.315159 2.472635 3.378908 3.226847 5.831695 4.287450 6.849665 6.448888 8.191584 7.860088 8.645502 0.000000 2.371257 2.822389 4.137284 7.136222 2.174478 1.103793 2.831335 2.188433 3.396858 2.835803 4.123061 2.852161 4.500562 5.025247 5.953099 6.342008 5.014360 7.408952 6.315613 7.407684 3.069016 0.000000 3.537315 2.767847 4.433659 5.892080 2.189920 1.108600 3.521320 2.195161 3.992209 3.518400 3.528394 3.376710 3.403883 5.553591 4.750791 6.655633 5.923205 7.857960 7.250384 8.127962 2.489793 1.784136 0.000000 3.587701 2.739425 4.505209 6.827250 2.185055 3.518491 1.107613 3.988547 2.196047 3.519431 3.500562 3.418071 4.897951 5.631557 5.905625 6.726686 6.012617 7.935014 7.341556 8.214237 2.490939 3.836036 4.352383 0.000000 2.411965 2.801916 4.178873 7.623980 2.170544 2.829294 1.104153 3.399268 2.189256 2.840680 4.105525 2.877001 5.270140 5.072390 6.549344 6.382093 5.073514 7.453368 6.374316 7.460110 3.069623 2.648411 3.835046 1.784897 0.000000 4.850108 4.723870 6.506154 8.205569 3.505265 2.183930 3.994267 1.106833 3.513765 2.193270 5.704070 5.218096 5.842428 7.495619 7.118621 8.764240 7.508307 9.866414 8.776890 9.881884 3.763787 2.509745 2.529530 5.037463 4.227052 0.000000 5.116422 4.196994 6.386505 7.180780 2.827935 2.190113 3.402860 1.110886 2.827957 2.180244 4.858668 5.124110 5.103961 7.600762 6.195429 8.771412 7.896886 10.017314 9.265839 10.248609 2.572358 3.103435 2.511592 4.219660 4.080390 1.779437 0.000000 5.138881 4.192321 6.421058 7.679412 2.833239 3.409010 2.189091 2.830289 1.110861 2.180505 4.855395 5.144540 5.806357 7.638285 6.783713 8.807763 7.938624 10.056709 9.309518 10.291394 2.584932 4.082944 4.230576 2.508704 3.103467 3.839203 2.653926 0.000000 4.881321 4.709644 6.553760 8.910808 3.505791 3.992877 2.183636 3.513446 1.106839 2.192995 5.692589 5.243128 6.829245 7.549939 7.945071 8.815781 7.572451 9.923908 8.844791 9.946735 3.772694 4.221154 5.039141 2.534442 2.509311 4.359374 3.838001 1.778893 0.000000 5.591973 5.452698 7.449898 9.323158 3.984816 3.516496 3.517285 2.191010 2.191320 1.107189 6.460963 6.048032 7.110194 8.477048 8.302793 9.803468 8.435089 10.923370 9.722454 10.896904 4.133846 3.845436 4.360818 4.361754 3.850625 2.534897 2.500507 2.499404 2.536032 0.000000 4.132409 4.629166 6.244495 9.096005 3.388749 2.826627 2.830696 2.179511 2.180234 1.108768 5.904641 4.847751 6.633229 7.091868 7.980762 8.476363 6.868080 9.489113 8.094188 9.329792 4.006177 2.657564 3.840282 3.845766 2.666088 2.505204 3.092288 3.092772 2.504593 1.781512 0.000000 3.995320 2.142063 2.578911 3.556740 3.414197 4.588737 4.217395 5.860769 5.578764 6.366533 1.106998 2.760624 2.206130 3.854503 2.738123 4.280272 5.048606 5.674804 6.266721 6.545907 3.446875 4.937415 4.547720 3.885970 4.576807 6.717354 5.910921 5.624165 6.292541 7.349160 6.686984 0.000000 4.418197 2.099940 3.843135 3.619722 2.592081 3.848160 3.499927 4.798633 4.529662 5.346704 1.103400 3.383237 2.186251 5.249997 2.774867 5.901649 6.254664 7.305025 7.588608 8.059198 2.103752 4.543184 3.843652 3.224726 4.238059 5.741148 4.591164 4.302002 5.354427 6.196252 5.919852 1.757179 0.000000 4.197543 2.768071 2.922149 3.210238 3.843921 4.156092 5.225059 5.549001 6.386691 6.582578 2.209277 3.130077 1.106462 4.002906 2.112344 4.415387 5.091193 5.715660 6.244977 6.525563 3.938815 4.454382 3.529262 5.426327 5.490337 6.055953 5.627476 6.489914 7.331184 7.547152 6.852850 2.603904 3.104353 0.000000 4.677200 2.777431 4.126742 3.211168 3.184720 3.422247 4.689637 4.494772 5.519386 5.660738 2.194072 3.751245 1.105538 5.410330 2.111918 6.034282 6.355120 7.374972 7.635450 8.095471 2.857621 4.122432 2.697478 4.969224 5.251124 5.051966 4.283975 5.391328 6.561495 6.482973 6.177026 3.107667 2.508028 1.776139 0.000000 3.242394 2.526427 1.020118 4.553342 4.025919 4.801861 4.829131 6.292753 6.314058 6.838528 2.386358 2.095220 2.866101 2.062481 3.665014 2.500087 3.375124 3.907010 4.506890 4.734821 4.492120 4.752531 4.707736 4.752286 4.774561 6.960349 6.623868 6.648827 6.991424 7.915758 6.877375 1.893179 3.415535 2.450137 3.774909 0.000000 4.878378 4.761198 2.629104 5.626871 6.248345 6.905350 6.939921 8.431862 8.460061 8.961170 4.531821 4.034709 4.693408 2.188565 5.064943 1.098729 3.451946 2.172786 3.909284 3.440751 6.743969 6.687448 6.740991 6.799074 6.717912 9.007003 8.823404 8.855187 9.050001 10.056531 8.872061 3.803185 5.503397 4.026557 5.676149 2.252711 0.000000 2.167391 4.185648 2.761517 8.124777 4.963712 5.063530 5.121289 6.351705 6.394470 6.478007 5.249268 2.791099 5.843352 2.173584 7.074308 3.440721 1.090529 3.927199 2.188145 3.457012 5.994564 4.233924 5.387192 5.479050 4.300179 6.694497 7.205195 7.247002 6.760692 7.537408 5.907842 5.203386 6.147239 5.244653 6.257593 3.756413 4.349177 0.000000 6.395740 6.945456 4.592888 7.967484 8.362278 8.851504 8.894180 10.376538 10.411706 10.814763 6.949202 5.925742 7.083332 3.447361 7.471837 2.168914 3.932335 1.095665 3.434731 2.182532 9.007554 8.403879 8.732514 8.804696 8.444195 10.834484 10.917803 10.956011 10.889499 11.921757 10.528070 6.244266 7.939307 6.283301 7.998453 4.581960 2.490257 5.022789 0.000000 4.674754 6.571413 4.670942 9.896069 7.460804 7.513505 7.570713 8.781679 8.826871 8.878270 7.443483 5.164893 7.898601 3.432216 8.962148 3.906584 2.164197 3.432166 1.096035 2.176897 8.470961 6.629432 7.744895 7.839273 6.691888 9.015489 9.668848 9.713934 9.087426 9.901788 8.197931 7.188137 8.406145 7.130148 8.428700 5.481182 5.005307 2.507456 4.344854 0.000000 6.337925 7.670972 5.364042 9.852814 8.867657 9.116999 9.169064 10.541645 10.583920 10.800682 8.130853 6.370301 8.411260 3.940098 9.142969 3.442038 3.455474 2.183413 2.184263 1.095049 9.732929 8.400363 9.160912 9.248506 8.453384 10.857990 11.292364 11.336301 10.925096 11.876924 10.269593 7.612391 9.146720 7.558630 9.155230 5.808017 4.345564 4.362287 2.520855 2.515145 0.000000 C16H21N3O 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 0 250.19069999999988 AuxInfo=1/0/N:20,10,18,19,8,9,13,16,17,6,7,15,11,14,5,12,4,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,12.2,14.3,16.3,17.1,20.1/rA:41O1NNN1CCCCCCCC3CC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7;s8s9;s2;s1s2s3;s11;s3;s4s13;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4049155 0.1956139 0.1413046 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= 13203 NPrTT= 66913 LenC2= 11508 LenP2D= 36468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.68D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -860.215508393680 -860.019338099356 0.196170294324 -860.476985518493 -0.457647419137 -860.556350131539 -0.079364613046 -860.614788937561 -0.058438806022 -860.636739915017 -0.021950977456 -860.637989306540 -0.001249391523 -860.638161230585 -0.000171924045 -860.638233151422 -0.000071920837 -860.638186574952 0.000046576471 -860.638183909365 0.000002665586 -860.638187324108 -0.000003414743 -860.638187315329 0.000000008779 -860.638187368681 -0.000000053351 -860.638187378108 -0.000000009427 -860.638187378659 -0.000000000552 -860.638187378708 -0.000000000048 -860.638187378734 -0.000000000026 -860.638187379 18 8.561469643945e+02 -4.980630637764e+03 1.774134377120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469298. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.74D+02 1.31D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.73D+02 2.85D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 8.67D-01 1.18D-01. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.66D-04 4.39D-03. 70 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.26D-08 4.19D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.69D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.32D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.338 3.633 212.310 -1.684 -12.480 122.817 392.039 5.912 408.763 -3.840 -46.471 198.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3623.700S 2018-01-15T20:04:11.000+01:00 -18.73402 -14.04619 -14.04218 -14.03020 -10.03490 -9.97764 -9.96667 -9.96518 -9.95754 -9.94868 -9.91059 -9.90897 -9.90448 -9.90148 -9.89707 -9.89505 -9.89392 -9.89212 -9.89081 -9.88997 -0.96696 -0.87694 -0.86065 -0.85173 -0.77027 -0.75803 -0.73895 -0.68718 -0.67598 -0.67077 -0.66507 -0.63540 -0.58686 -0.56678 -0.55053 -0.54702 -0.51691 -0.51413 -0.49552 -0.48813 -0.46661 -0.45974 -0.44113 -0.43302 -0.41806 -0.40920 -0.39788 -0.39043 -0.38994 -0.38687 -0.38639 -0.37627 -0.37141 -0.35963 -0.34791 -0.34569 -0.33563 -0.32627 -0.31900 -0.31622 -0.30942 -0.30592 -0.30455 -0.30239 -0.30075 -0.28075 -0.27535 -0.27147 -0.26484 -0.22610 -0.21475 -0.21412 -0.19287 -0.04224 -0.03730 -0.03184 -0.02629 0.00640 0.02717 0.05790 0.06301 0.07637 0.08527 0.09185 0.09602 0.10298 0.10560 0.11063 0.11744 0.12193 0.12373 0.13262 0.13333 0.13894 0.14598 0.14647 0.15719 0.16049 0.16460 0.17090 0.17397 0.18063 0.19251 0.19461 0.19620 0.19968 0.20501 0.20892 0.21350 0.21523 0.22142 0.22588 0.22790 0.23630 0.24523 0.25625 0.26428 0.27323 0.28080 0.28158 0.28542 0.29396 0.29714 0.30231 0.30491 0.31871 0.32201 0.32730 0.32985 0.33154 0.34729 0.35121 0.35234 0.35848 0.36218 0.36886 0.37439 0.38129 0.38226 0.38649 0.39091 0.39720 0.40132 0.40988 0.41410 0.42710 0.43167 0.43575 0.43726 0.45506 0.46047 0.47162 0.47486 0.47783 0.48266 0.48946 0.49999 0.51007 0.52717 0.54271 0.55996 0.58650 0.59602 0.60360 0.61871 0.62585 0.62992 0.64819 0.66243 0.67301 0.69079 0.70279 0.70669 0.72085 0.74230 0.78303 0.78713 0.81809 0.83007 0.84181 0.85542 0.87129 0.88969 0.90930 0.91241 0.93445 0.93534 0.94367 0.96209 0.96660 0.99228 1.01229 1.01608 1.01895 1.02991 1.04385 1.05058 1.07439 1.10386 1.11165 1.11926 1.12697 1.14087 1.15175 1.17371 1.19450 1.20003 1.21305 1.21915 1.25281 1.25902 1.28661 1.29550 1.31813 1.37692 1.39207 1.44557 1.44656 1.48108 1.50802 1.57511 1.77651 22.29557 22.38671 22.42821 22.48835 22.53874 22.55224 22.55919 22.59458 22.60145 22.62145 22.63400 22.67019 22.67149 22.67728 22.69123 22.77153 31.46727 31.50193 31.54648 41.58767 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 41 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.305795 -0.196300 -0.509303 -0.006824 0.018243 -0.427423 -0.424309 -0.394975 -0.395974 -0.389784 -0.476324 0.289773 -0.419176 0.472372 -0.146106 -0.456864 -0.340009 -0.200066 -0.214355 -0.259104 0.173245 0.262929 0.182395 0.193066 0.258006 0.203780 0.185489 0.186119 0.203587 0.198329 0.202999 0.230818 0.259403 0.269750 0.265860 0.303309 0.215206 0.309249 0.225875 0.224660 0.228233 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 O N N N C C C C C C C C C C C C C C C C -0.305795 -0.196300 -0.205994 -0.006824 0.191487 0.017901 0.026762 -0.005706 -0.006268 0.011544 0.013896 0.289773 0.116434 0.472372 -0.146106 -0.241658 -0.030760 0.025809 0.010305 -0.030872 0.00000 5.84925960e-01 -1.82916304e-01 -6.02756622e-02 2.54338333e+02 3.63272346e+00 2.12310348e+02 -1.68396695e+00 -1.24801479e+01 1.22817049e+02 -7.0214 -5.4538 -0.0001 0.0005 0.0006 1.0403 16.6515 29.8000 33.8582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3614 29.6038 33.8080 43.7668 60.2319 66.5103 104.4151 122.1441 135.0056 154.7480 210.6911 221.3584 225.0483 239.8956 293.4957 306.6958 346.9543 352.6188 373.3984 405.9541 408.4360 449.7867 464.2226 472.6580 477.8831 500.3930 537.0553 557.9312 613.7584 643.1825 664.0081 695.3803 702.6159 764.5735 767.2420 787.8644 789.8558 831.8013 839.4913 846.0015 872.7357 895.0725 896.8495 913.5932 919.4366 939.9278 970.1610 973.2310 984.5325 988.7961 998.8030 1023.1438 1027.7529 1045.6255 1052.5349 1071.8447 1083.4785 1092.6184 1109.4153 1132.4227 1171.3392 1174.2307 1187.3384 1191.6434 1192.6918 1248.0654 1251.5439 1255.8000 1258.9942 1269.4936 1272.1872 1300.9908 1304.7869 1318.5297 1323.8876 1334.0783 1336.1400 1340.3581 1342.4535 1351.1429 1381.9061 1402.8552 1430.4643 1450.4879 1460.4206 1466.0922 1471.7279 1475.2886 1486.0554 1486.4257 1498.9121 1522.5958 1598.1640 1612.0126 1617.8932 2196.5721 2957.4798 2958.6211 2960.4990 2975.1783 2983.4084 2991.1932 2992.3809 3004.6206 3028.4230 3031.8965 3040.5054 3051.5861 3066.4267 3071.1178 3073.7169 3101.5739 3130.6500 3142.5011 3164.7631 3200.5150 3550.1455 4.6095 5.8115 5.1896 3.3674 3.9114 3.2651 4.5348 5.7574 3.3864 6.5597 4.5046 1.8480 4.0563 3.8469 4.1408 2.2040 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