Gaussian 09 GINC-KIMIK2155 CBGUSER 000163806 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,12,13,10,8,17,6,14,7,11,5,9,3,4,2,1/E:(1,2)/CRV:4.3,7.3,9.3,11.3,16.1,17.1/rA:37O1O1CCCCCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3s4;s5;s5;s8;s7s9;s4;s3;s7s11;s1s4;s9;s9;s2s11;s5;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14061.inp" -scrdir="/scratch/" chk=000163806.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000163806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 14 17 4 5 6 12 6 11 14 7 8 18 19 20 10 13 21 9 22 23 10 15 16 24 25 13 17 26 27 28 29 30 31 32 33 34 35 36 37 1.2265 1.219 1.5076 1.505 1.5085 1.5036 1.5068 1.465 1.4784 1.5497 1.5423 1.0996 1.0848 1.0847 1.533 1.5024 1.0991 1.5377 1.0963 1.0971 1.5365 1.5312 1.5379 1.0981 1.096 1.3428 1.4714 1.0956 1.0956 1.0955 1.0874 1.1036 1.0958 1.0956 1.0956 1.0958 1.0946 1.096 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 3 3 6 6 11 3 3 3 7 7 8 3 3 4 4 19 5 5 5 10 10 13 5 5 5 9 9 22 8 8 8 10 10 15 7 7 7 9 9 24 4 4 13 3 3 3 26 26 27 7 7 11 1 1 4 9 9 9 31 31 32 9 9 9 34 34 35 2 2 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 12 6 12 12 11 14 11 14 14 7 8 18 8 18 18 19 20 19 20 20 10 13 21 13 21 21 9 22 23 22 23 23 10 15 16 15 16 16 9 24 25 24 25 25 13 17 17 26 27 28 27 28 28 11 29 29 4 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 37 37 120.1437 117.8822 122.8817 112.2463 114.5569 118.2912 118.2132 118.1195 118.6865 113.5287 116.1564 111.718 107.8183 106.2811 106.3408 108.1676 118.9715 118.6138 118.5728 118.9549 112.4576 104.7331 117.7658 107.3441 112.5193 107.9259 106.1401 106.237 111.0982 110.7371 112.1652 110.2452 106.4235 102.4108 111.581 110.9128 111.1939 111.6733 108.9831 104.4411 110.4375 111.7245 110.604 112.317 107.3584 123.6466 121.5617 114.782 110.4113 113.2442 110.6787 107.6666 107.9125 106.7028 122.4925 116.1388 121.3686 123.4471 120.5097 116.0409 111.4474 111.0098 111.0584 107.563 107.5768 108.016 110.8992 112.4144 110.8118 107.6585 107.7006 107.1443 122.1464 121.1716 116.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 5 5 12 12 4 4 4 6 6 6 12 12 12 5 5 12 12 4 4 4 5 5 5 6 6 6 11 11 14 14 3 3 6 6 14 14 3 3 6 6 11 11 3 3 3 8 8 8 18 18 18 3 3 3 7 7 7 18 18 18 5 5 5 13 13 13 21 21 21 5 5 10 10 21 21 5 5 5 22 22 22 23 23 23 8 8 8 15 15 15 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 10 10 10 15 15 15 4 4 17 17 4 4 13 13 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 11 14 11 14 7 8 18 7 8 18 7 8 18 19 20 19 20 26 27 28 26 27 28 26 27 28 19 20 19 20 13 17 13 17 13 17 1 30 1 30 1 30 10 13 21 10 13 21 10 13 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 11 29 11 29 11 29 10 15 16 10 15 16 10 15 16 7 24 25 7 24 25 7 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 29 7 29 2 37 2 37 4.9948 -138.447 148.3666 4.9248 -12.9004 -135.0288 106.2495 58.7886 -63.3398 177.9385 -158.1662 79.7054 -39.0163 143.3763 0.3012 1.0939 -141.9811 -79.7391 41.0743 160.8399 66.3825 -172.8041 -53.0384 -147.3336 -26.5202 93.2454 -142.9906 -0.0101 0.9465 143.927 2.4687 -178.7263 -66.7345 112.0705 147.5461 -33.6488 85.1019 -95.4486 154.4857 -26.0647 -60.0048 119.4448 -111.8347 14.0381 133.6122 13.1191 138.992 -101.4339 128.2146 -105.9125 13.6616 139.4745 -98.2798 19.7625 11.8372 134.0829 -107.8748 -102.0117 20.234 138.2763 -33.2853 85.6461 -154.9339 -162.3711 -43.4397 75.9804 80.859 -160.2096 -40.7895 -7.5548 172.3536 114.411 -65.6805 -127.759 52.1494 -31.961 -150.9818 87.3078 -153.5271 87.4521 -34.2582 88.0711 -30.9497 -152.66 40.352 -78.4664 161.6088 159.6445 40.8262 -79.0987 -78.3822 162.7995 42.8747 57.4051 177.2842 -62.5241 -56.252 63.6271 -176.1813 -179.7751 -59.896 60.2957 -174.2113 -53.6314 66.2302 -60.6684 59.9116 179.7731 62.5691 -176.851 -56.9894 -0.9952 179.1011 -179.8737 0.2226 1.0429 -179.0592 179.9472 -0.1549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9493 LenP2D= 31775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.62D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00142 0.00266 0.00352 0.00519 0.00725 0.01181 0.01276 0.01523 0.01769 0.01929 0.02059 0.02381 0.02719 0.02933 0.03222 0.03319 0.03547 0.04177 0.04197 0.04381 0.04501 0.04753 0.04867 0.05047 0.05305 0.05330 0.05449 0.05474 0.05510 0.05515 0.05542 0.05584 0.05869 0.06178 0.06477 0.06990 0.07131 0.07322 0.07398 0.09234 0.09668 0.10237 0.10712 0.12408 0.13678 0.15053 0.15479 0.15911 0.15994 0.15999 0.16000 0.16004 0.16012 0.16027 0.16038 0.16065 0.16143 0.16748 0.17460 0.17616 0.19544 0.20662 0.20804 0.21953 0.22105 0.23703 0.24235 0.24743 0.26113 0.27866 0.28172 0.28325 0.28716 0.29312 0.29513 0.31328 0.31909 0.32136 0.32936 0.33396 0.33689 0.33742 0.33906 0.33920 0.34023 0.34100 0.34127 0.34140 0.34154 0.34163 0.34174 0.34176 0.34238 0.34278 0.34293 0.35016 0.35134 0.35256 0.35437 0.35780 0.36082 0.54633 0.88737 0.92916 RFO step: Lambda=-3.74433766D-08. 1 2 3 0.00084168 0.00000131 0.00000000 0.00000135 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.37125 2.38107 2.98130 2.91667 2.88003 2.89694 2.93178 2.82718 2.83858 2.97089 2.96499 2.09231 2.07238 2.06802 2.95622 2.83416 2.09859 2.94915 2.08865 2.09231 2.94346 2.92077 2.93350 2.09413 2.08950 2.58441 2.80334 2.08983 2.08563 2.08990 2.08117 2.11686 2.09065 2.09094 2.09081 2.09068 2.08918 2.09024 2.11609 2.06961 2.06452 2.13018 1.95239 2.04416 2.04988 2.02362 2.03617 2.08110 2.03422 2.05348 1.94946 1.83738 1.83733 1.87376 1.90896 2.05356 2.09232 2.04837 2.02459 1.99423 1.83695 2.03583 1.88115 1.97930 1.85624 1.86508 1.86937 1.95992 1.90535 1.94993 1.90642 1.87235 1.77525 1.95560 1.93310 1.95210 1.93588 1.90931 1.82154 1.91722 1.96293 1.91311 1.96811 1.88056 2.14674 2.06710 2.06056 1.94058 1.96605 1.91335 1.88155 1.88381 1.87553 2.18436 2.03214 2.06578 2.16243 2.10946 2.01037 1.94092 1.94034 1.93694 1.88328 1.88202 1.87772 1.93597 1.95937 1.92680 1.88277 1.88148 1.87450 2.17361 2.11108 1.99784 0.11630 -2.40363 2.57345 0.05351 -0.24024 -2.36789 1.84525 0.99342 -1.13423 3.07891 -2.73847 1.41706 -0.65298 2.53482 -0.02628 0.01244 -2.54866 -1.35605 0.75815 2.84556 1.14424 -3.02474 -0.93733 -2.55602 -0.44182 1.64560 -2.52045 -0.07522 0.07459 2.51982 0.01287 3.00948 -1.14424 1.85236 2.52905 -0.75753 1.91798 -1.17769 3.07991 -0.01576 -0.60764 2.57988 -1.97062 0.24047 2.33685 0.21364 2.42474 -1.76207 2.24634 -1.82575 0.27063 2.47653 -1.65978 0.41438 0.22874 2.37561 -1.83341 -1.77975 0.36712 2.44128 -0.57964 1.47011 -2.71870 -2.82493 -0.77518 1.31920 1.41350 -2.81994 -0.72556 -0.12114 3.06707 2.01753 -1.07745 -2.22607 0.96213 -0.57829 -2.66578 1.48013 -2.73134 1.46436 -0.67291 1.48316 -0.60432 -2.74160 0.70799 -1.34458 2.84366 2.79796 0.74539 -1.34956 -1.34843 2.88218 0.78723 1.00365 3.10257 -1.09139 -0.97689 1.12203 -3.07193 -3.12879 -1.02987 1.05935 -3.03478 -0.92695 1.16397 -1.07708 1.03075 3.12167 1.08439 -3.09096 -1.00005 -0.00841 3.08575 -3.00552 0.08863 -0.13142 3.04896 2.87242 -0.23038 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00015 -0.00010 0.00002 -0.00003 0.00012 0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00015 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00015 0.00003 0.00003 -0.00002 0.00034 -0.00028 0.00001 -0.00004 0.00005 0.00003 0.00001 -0.00004 -0.00005 -0.00001 -0.00012 0.00008 -0.00001 0.00002 0.00007 0.00008 -0.00004 -0.00003 0.00010 0.00000 -0.00011 0.00002 0.00006 -0.00004 0.00006 -0.00008 -0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00009 -0.00014 0.00014 0.00001 0.00000 -0.00002 -0.00008 0.00007 0.00003 -0.00005 0.00005 0.00002 -0.00011 0.00008 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00019 -0.00002 0.00022 0.00012 -0.00029 0.00027 -0.00015 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00011 -0.00013 -0.00014 -0.00008 -0.00016 0.00006 -0.00002 -0.00001 -0.00011 -0.00008 0.00012 0.00002 0.00005 -0.00007 -0.00016 -0.00014 -0.00005 0.00010 -0.00065 -0.00051 0.00003 0.00072 0.00002 0.00071 0.00059 0.00128 -0.00385 -0.00364 -0.00359 -0.00338 -0.00427 -0.00406 -0.00050 -0.00034 -0.00053 -0.00045 -0.00029 -0.00048 -0.00051 -0.00034 -0.00054 0.00046 0.00059 0.00056 0.00040 0.00052 0.00050 0.00048 0.00061 0.00059 0.00036 0.00036 0.00033 0.00028 0.00028 0.00025 0.00037 0.00036 0.00033 0.00053 0.00018 0.00069 0.00034 0.00068 0.00033 -0.00018 -0.00018 -0.00014 -0.00030 -0.00030 -0.00026 -0.00026 -0.00026 -0.00022 -0.00013 -0.00015 -0.00012 -0.00018 -0.00021 -0.00017 -0.00019 -0.00022 -0.00018 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00016 -0.00018 -0.00015 -0.00013 -0.00015 -0.00011 -0.00011 -0.00013 -0.00009 -0.00038 -0.00002 -0.00104 -0.00068 0.00091 0.00062 0.00156 0.00127 2.37126 2.38116 2.98107 2.91668 2.88018 2.89685 2.93180 2.82716 2.83871 2.97095 2.96492 2.09231 2.07238 2.06802 2.95618 2.83416 2.09860 2.94911 2.08865 2.09232 2.94347 2.92076 2.93348 2.09412 2.08950 2.58444 2.80318 2.08981 2.08563 2.08990 2.08116 2.11680 2.09064 2.09093 2.09080 2.09068 2.08917 2.09024 2.11603 2.06963 2.06456 2.13003 1.95242 2.04419 2.04986 2.02396 2.03589 2.08111 2.03418 2.05353 1.94949 1.83738 1.83729 1.87371 1.90895 2.05343 2.09240 2.04836 2.02461 1.99430 1.83703 2.03579 1.88113 1.97940 1.85625 1.86497 1.86939 1.95997 1.90531 1.95000 1.90634 1.87232 1.77525 1.95555 1.93315 1.95212 1.93590 1.90927 1.82158 1.91723 1.96291 1.91309 1.96813 1.88054 2.14683 2.06695 2.06070 1.94059 1.96606 1.91333 1.88146 1.88388 1.87556 2.18431 2.03219 2.06580 2.16233 2.10954 2.01039 1.94091 1.94036 1.93694 1.88327 1.88202 1.87772 1.93595 1.95940 1.92681 1.88274 1.88147 1.87450 2.17342 2.11106 1.99805 0.11643 -2.40393 2.57371 0.05336 -0.24021 -2.36788 1.84525 0.99343 -1.13423 3.07890 -2.73859 1.41693 -0.65312 2.53474 -0.02644 0.01250 -2.54868 -1.35606 0.75804 2.84548 1.14436 -3.02472 -0.93728 -2.55609 -0.44198 1.64545 -2.52050 -0.07512 0.07394 2.51932 0.01291 3.01020 -1.14422 1.85307 2.52964 -0.75625 1.91413 -1.18133 3.07632 -0.01914 -0.61191 2.57582 -1.97113 0.24014 2.33632 0.21319 2.42445 -1.76255 2.24583 -1.82609 0.27009 2.47699 -1.65919 0.41494 0.22914 2.37614 -1.83291 -1.77927 0.36773 2.44186 -0.57928 1.47047 -2.71837 -2.82464 -0.77490 1.31945 1.41386 -2.81958 -0.72523 -0.12061 3.06725 2.01822 -1.07711 -2.22539 0.96246 -0.57847 -2.66596 1.48000 -2.73164 1.46406 -0.67317 1.48290 -0.60458 -2.74181 0.70787 -1.34473 2.84354 2.79778 0.74518 -1.34974 -1.34862 2.88197 0.78705 1.00362 3.10254 -1.09141 -0.97689 1.12202 -3.07192 -3.12881 -1.02990 1.05934 -3.03494 -0.92713 1.16382 -1.07721 1.03061 3.12156 1.08428 -3.09109 -1.00014 -0.00879 3.08573 -3.00657 0.08795 -0.13051 3.04957 2.87398 -0.22912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.005348 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445909e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 14 17 4 5 6 12 6 11 14 7 8 18 19 20 10 13 21 9 22 23 10 15 16 24 25 13 17 26 27 28 29 30 31 32 33 34 35 36 37 1.2548 1.26 1.5776 1.5434 1.524 1.533 1.5514 1.4961 1.5021 1.5721 1.569 1.1072 1.0967 1.0943 1.5644 1.4998 1.1105 1.5606 1.1053 1.1072 1.5576 1.5456 1.5523 1.1082 1.1057 1.3676 1.4835 1.1059 1.1037 1.1059 1.1013 1.1202 1.1063 1.1065 1.1064 1.1063 1.1055 1.1061 1.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 3 3 6 6 11 3 3 3 7 7 8 3 3 4 4 19 5 5 5 10 10 13 5 5 5 9 9 22 8 8 8 10 10 15 7 7 7 9 9 24 4 4 13 3 3 3 26 26 27 7 7 11 1 1 4 9 9 9 31 31 32 9 9 9 34 34 35 2 2 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 12 6 12 12 11 14 11 14 14 7 8 18 8 18 18 19 20 19 20 20 10 13 21 13 21 21 9 22 23 22 23 23 10 15 16 15 16 16 9 24 25 24 25 25 13 17 17 26 27 28 27 28 28 11 29 29 4 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 37 37 118.58 118.2883 122.0502 111.8636 117.1219 117.4497 115.9448 116.6639 119.2381 116.552 117.6556 111.6957 105.2739 105.2711 107.3587 109.3751 117.66 119.8812 117.3628 116.0006 114.2611 105.2497 116.6444 107.7821 113.4055 106.3548 106.8612 107.1071 112.2949 109.1685 111.723 109.23 107.2775 101.7144 112.0476 110.7586 111.8469 110.918 109.3952 104.3664 109.8484 112.4677 109.6132 112.7644 107.7482 122.9992 118.4359 118.0613 111.1868 112.6464 109.6271 107.8047 107.9345 107.4599 125.1546 116.433 118.3606 123.8983 120.8631 115.1857 111.2063 111.1732 110.9787 107.904 107.8319 107.5852 110.9228 112.2635 110.3973 107.8748 107.8008 107.4007 124.5386 120.9562 114.4675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 5 5 12 12 4 4 4 6 6 6 12 12 12 5 5 12 12 4 4 4 5 5 5 6 6 6 11 11 14 14 3 3 6 6 14 14 3 3 6 6 11 11 3 3 3 8 8 8 18 18 18 3 3 3 7 7 7 18 18 18 5 5 5 13 13 13 21 21 21 5 5 10 10 21 21 5 5 5 22 22 22 23 23 23 8 8 8 15 15 15 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 10 10 10 15 15 15 4 4 17 17 4 4 13 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 11 14 11 14 7 8 18 7 8 18 7 8 18 19 20 19 20 26 27 28 26 27 28 26 27 28 19 20 19 20 13 17 13 17 13 17 1 30 1 30 1 30 10 13 21 10 13 21 10 13 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 11 29 11 29 11 29 10 15 16 10 15 16 10 15 16 7 24 25 7 24 25 7 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 29 7 29 2 37 2 6.6636 -137.718 147.4475 3.0659 -13.7648 -135.6702 105.725 56.9186 -64.9867 176.4084 -156.9029 81.1917 -37.4131 145.2346 -1.5059 0.7129 -146.0276 -77.6959 43.4387 163.0388 65.5603 -173.305 -53.7049 -146.449 -25.3143 94.2858 -144.4112 -4.3097 4.2739 144.3753 0.7376 172.4304 -65.5603 106.1325 144.9038 -43.4034 109.8924 -67.4765 176.4659 -0.903 -34.815 147.8161 -112.9084 13.7782 133.8916 12.2408 138.9274 -100.9592 128.7057 -104.6078 15.5057 141.8949 -95.0983 23.7421 13.1058 136.1127 -105.0469 -101.9723 21.0345 139.8749 -33.2109 84.2309 -155.7698 -161.8565 -44.4148 75.5846 80.9875 -161.5707 -41.5714 -6.9409 175.73 115.5957 -61.7334 -127.5447 55.1262 -33.1337 -152.7378 84.8054 -156.4941 83.9018 -38.5549 84.9789 -34.6251 -157.0819 40.565 -77.0386 162.9296 160.311 42.7074 -77.3244 -77.2594 165.1369 45.1052 57.5048 177.7639 -62.5323 -55.9716 64.2875 -176.0087 -179.2664 -59.0074 60.6964 -173.8803 -53.1103 66.6906 -61.7122 59.0578 178.8587 62.1308 -177.0992 -57.2984 -0.4817 176.8004 -172.2038 5.0783 -7.5298 174.6924 164.5777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13250 0.85915 0.97946 0.84062 1.22325 1.02820 1.13152 0.37364 0.36018 0.23127 1.13248 0.85918 0.97642 0.85042 1.12432 1.29678 0.96893 0.23649 0.39807 0.32695 1.17421 0.81394 0.73814 0.42765 0.86772 0.89116 0.87626 -0.02968 -0.05620 -0.00300 1.17406 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0.92483 0.88951 0.21113 0.24528 0.17257 1.17455 0.81379 0.79600 0.49355 0.86554 0.95441 0.70595 0.11566 0.15562 0.16845 0.52220 0.22242 0.51654 0.22561 0.51825 0.22795 0.51945 0.22853 0.51980 0.25828 0.51960 0.23147 0.51789 0.26240 0.51952 0.24322 0.51313 0.24981 0.51596 0.26293 0.51564 0.24830 0.51897 0.23840 0.51884 0.31083 0.51593 0.26902 0.51532 0.26855 0.51516 0.26650 0.51528 0.26918 0.51835 0.25285 0.51467 0.26564 0.51930 0.29659 -6.5063 -0.3361 -0.9144 6.5788 -125.1901 -95.3402 -102.7192 1.6069 -5.4747 -5.0399 -17.4403 12.4096 5.0306 1.6069 -5.4747 -5.0399 -70.7158 -20.3794 0.7684 13.1757 6.7116 -9.5238 8.2559 -2.1306 4.2170 -16.4426 -4274.7783 -1137.0509 -510.5014 31.0492 -40.9271 -30.1299 -12.0485 -8.0698 4.7690 -844.9261 -768.7251 -283.6546 -56.2629 -5.3022 -6.0789 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,12,13,10,8,17,6,14,7,11,5,9,3,4,2,1/E:(1,2)/CRV:4.3,7.3,9.3,11.3,16.1,17.1/rA:37O1O1CCCCCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3s4;s5;s5;s8;s7s9;s4;s3;s7s11;s1s4;s9;s9;s2s11;s5;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078881 0.000000 3.530928 4.485021 0.000000 2.435847 2.927473 1.577637 0.000000 4.576729 5.315429 1.543434 2.683439 0.000000 3.806849 3.842115 1.524045 1.551431 2.683546 0.000000 4.893714 4.941656 2.665766 3.046118 1.572129 3.337992 0.000000 6.001308 6.489381 2.575737 3.901040 1.569004 3.286230 2.496545 0.000000 6.962999 6.977401 3.794834 4.805205 2.517515 4.296179 2.466288 1.560622 0.000000 6.253573 5.797981 3.611537 4.118140 2.492505 3.884693 1.564363 2.418426 1.557614 0.000000 2.971204 2.430590 2.627400 1.496081 3.009812 2.593912 2.545916 4.287259 4.728683 3.627479 0.000000 3.767487 5.513146 1.532997 2.670455 2.548435 2.608259 3.961888 3.282344 4.750842 4.923180 3.945755 0.000000 4.109014 3.608474 2.978975 2.517400 2.614512 3.247875 1.499775 3.769873 3.821451 2.561355 1.367613 4.391910 0.000000 1.254809 2.923513 2.611298 1.502114 3.900020 2.634356 4.400224 5.164129 6.213159 5.592830 2.550240 2.962201 3.758323 0.000000 8.177838 7.883895 4.876846 5.866161 3.859082 5.028938 3.847550 2.575915 1.545606 2.570374 5.845521 5.780968 5.021971 7.297359 0.000000 7.685334 8.009424 4.745067 5.806449 3.252485 5.563495 3.111259 2.561758 1.552341 2.561736 5.632869 5.486337 4.562890 7.117123 2.528278 0.000000 3.171778 1.260005 3.983181 2.559794 4.490890 3.609894 3.870026 5.714031 6.039104 4.774191 1.483463 5.195348 2.445361 3.036392 7.042550 6.962108 0.000000 4.633863 5.901176 2.123310 3.251068 1.107201 3.543087 2.176269 2.200070 3.114486 3.277760 3.602378 2.557307 3.202987 4.178855 4.548970 3.355276 5.059854 0.000000 4.064570 4.243816 2.253248 2.274551 3.588521 1.096655 4.413593 4.012472 5.154461 4.898982 3.505667 2.760183 4.312184 2.810696 5.726474 6.445669 4.308192 4.344302 0.000000 4.627589 3.984372 2.276433 2.256789 2.910708 1.094346 3.183719 3.216943 3.883943 3.322728 2.726918 3.545679 3.098568 3.525033 4.411493 5.295385 3.639986 3.947032 1.840243 0.000000 5.326954 5.639335 3.449124 3.858981 2.184318 4.352385 1.110527 3.069411 2.834111 2.158443 3.261408 4.522481 2.109216 5.050488 4.313246 2.887748 4.488342 2.259690 5.407634 4.285163 0.000000 6.525266 7.387865 3.148171 4.640467 2.235886 4.056971 3.369417 1.105267 2.221261 3.387936 5.180505 3.362204 4.702247 5.733602 3.048928 2.679579 6.642121 2.385754 4.625029 4.158272 3.702873 0.000000 6.083326 6.339073 2.582682 3.830123 2.197380 2.805775 3.118341 1.107202 2.190812 2.857351 4.397395 3.290909 4.119426 5.077945 2.637764 3.481871 5.727473 3.024003 3.351962 2.630563 3.919760 1.781690 0.000000 6.241260 5.375463 3.639030 3.948170 2.934477 3.458621 2.202833 2.784918 2.193852 1.108167 3.502866 5.044472 2.713781 5.448216 2.687132 3.505374 4.490021 3.920146 4.403605 2.650318 3.067070 3.855895 2.786603 0.000000 6.971075 6.299007 4.630380 4.980954 3.454464 4.894102 2.234262 3.413824 2.231954 1.105718 4.227468 5.950252 2.984713 6.429450 3.002086 2.739568 5.188474 4.081061 5.928048 4.275413 2.416342 4.278615 3.913081 1.788207 0.000000 3.582916 5.804211 2.190546 3.093034 2.860103 3.483985 4.165722 3.826369 5.199140 5.342614 4.192884 1.105891 4.578526 3.135111 6.397883 5.666361 5.418246 2.442143 3.738215 4.414441 4.479781 3.781103 4.099221 5.641698 6.278327 0.000000 3.617055 5.425165 2.207054 2.869294 3.521675 2.723339 4.835327 4.195727 5.671557 5.762771 4.321181 1.103669 5.034228 2.726001 6.578030 6.523915 5.362993 3.634783 2.456496 3.771044 5.482507 4.310008 3.979556 5.722382 6.809465 1.785356 0.000000 4.873200 6.469432 2.170739 3.580108 2.741730 3.145222 4.298203 2.935551 4.488004 5.003498 4.776744 1.105928 5.020410 4.034886 5.363224 5.170519 6.101746 2.724761 3.225336 3.909529 4.826577 2.718916 2.903342 5.163669 6.053253 1.788656 1.781461 0.000000 4.817596 3.857728 4.079529 3.501686 3.601966 4.238465 2.220976 4.625820 4.360387 2.917583 2.124655 5.486715 1.101308 4.627253 5.472276 4.961106 2.612733 4.119697 5.285840 3.940780 2.499899 5.571440 5.008325 3.075937 2.936023 5.620974 6.119861 6.106738 0.000000 2.066766 3.521131 3.010341 2.223353 4.489306 2.757709 5.206965 5.541461 6.730125 6.258681 3.482041 3.010768 4.690336 1.120193 7.673627 7.731220 3.895710 4.810897 2.477146 3.728839 5.940206 6.031619 5.271945 6.006159 7.177163 3.368797 2.375695 3.989143 5.597305 0.000000 7.998972 7.459210 4.735938 5.595578 4.028931 4.558257 4.069329 2.821740 2.202251 2.804076 5.650411 5.705361 5.015537 7.017243 1.106323 3.505142 6.745920 4.898245 5.151343 3.813877 4.766185 3.460576 2.447472 2.465600 3.372806 6.470522 6.356222 5.340283 5.504063 7.291158 0.000000 8.915760 8.393112 5.771242 6.623669 4.660916 5.887754 4.325317 3.542024 2.201949 2.869745 6.388518 6.772400 5.420238 8.095551 1.106477 2.776332 7.483240 5.316024 6.645212 5.172842 4.653688 4.024544 3.695333 3.023665 2.884941 7.335058 7.591858 6.411518 5.664429 8.547560 1.789102 0.000000 8.772558 8.740903 5.330842 6.509528 4.344105 5.592311 4.629227 2.858242 2.199436 3.534758 6.668916 5.980839 5.907362 7.866150 1.106408 2.787203 7.938991 4.884000 6.169414 5.101847 5.014858 2.932526 2.903079 3.721845 3.999376 6.588802 6.775500 5.372237 6.440298 8.155828 1.788227 1.785542 0.000000 8.422794 8.474032 5.637073 6.539624 4.141365 6.337847 3.636742 3.528339 2.204625 2.833279 6.152575 6.503559 4.948254 7.899762 2.799974 1.106343 7.364657 4.297708 7.268370 5.937548 3.305734 3.754988 4.348874 3.758649 2.569464 6.677067 7.529596 6.242604 5.116647 8.574069 3.814372 2.591120 3.172699 0.000000 7.114452 7.719155 4.496294 5.500225 2.961337 5.536467 2.809094 2.784980 2.220902 2.831996 5.293980 5.157521 4.229070 6.697224 3.510585 1.105546 6.636593 2.755291 6.456834 5.436675 2.269085 2.845003 3.853062 3.889662 3.017386 5.134747 6.240692 4.969531 4.641625 7.397473 4.383739 3.814963 3.797976 1.788034 0.000000 8.342794 8.877143 5.239990 6.483034 3.834933 6.108864 4.043444 2.865677 2.197754 3.525321 6.501754 5.730824 5.531497 7.729808 2.752290 1.106108 7.885531 3.813546 6.878024 5.910246 3.852308 2.568373 3.713732 4.355075 3.789606 5.911753 6.760517 5.215450 6.014054 8.245073 3.782231 3.087103 2.550796 1.787647 1.782442 0.000000 4.039746 2.071968 4.824043 3.537448 5.047781 4.553623 4.108436 6.245184 6.319656 4.911082 2.197865 6.101309 2.609866 4.080298 7.324202 7.117493 1.119785 5.573657 5.335661 4.429108 4.552120 7.202899 6.365041 4.702011 5.086492 6.248286 6.374464 6.970166 2.288842 4.991790 7.102219 7.613245 8.289799 7.365609 6.773859 8.119475 0.000000 0.9132444 0.3094485 0.2675901 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10153 NPrTT= 51138 LenC2= 9449 LenP2D= 31513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.78D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.596039714221 -732.729618851687 -0.133579137466 -732.863580752603 -0.133961900916 -731.596388259543 1.267192493061 -732.830668542100 -1.234280282557 -732.980961053827 -0.150292511727 -732.985960068956 -0.004999015129 -732.986904112221 -0.000944043265 -732.987045818411 -0.000141706190 -732.987074296278 -0.000028477867 -732.987075222750 -0.000000926472 -732.987075652073 -0.000000429323 -732.987075627355 0.000000024718 -732.987076036399 -0.000000409044 -732.987076083578 -0.000000047179 -732.987076085070 -0.000000001492 -732.987076085609 -0.000000000539 -732.987076085634 -0.000000000025 -732.987076085625 0.000000000009 -732.987076086 19 7.305319193058e+02 -4.262047074104e+03 1.520757626100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284654. IVT= 154704 IEndB= 154704 NGot= 2818572288 MDV= 2572984495 LenX= 2572984495 LenY= 2572939954 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55976935e+00 -1.32213920e-01 -3.59736202e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017007750 0.004625594 0.039978476 0.060124831 0.015328952 -0.025571607 -0.005886299 0.018873827 0.001628678 0.015743657 -0.011453383 -0.000310563 0.000098603 -0.002763762 0.005250137 -0.013406885 -0.005205395 -0.020645572 0.006401723 -0.008131721 0.002558946 -0.003093404 0.004863996 0.001214912 -0.009034204 0.001013830 -0.006065000 -0.005280105 -0.008369503 0.001301138 0.006440248 -0.022721483 0.005168811 0.002712825 0.010301048 0.006377678 -0.029077851 0.009468594 0.008996095 0.004438157 0.002536411 -0.025319040 -0.001676748 -0.000569088 -0.001220626 0.000438755 -0.001359304 0.001421501 -0.036846336 -0.000996513 0.011748306 0.004027879 0.004124204 0.003506125 0.003395279 0.007008769 -0.002427682 -0.001384052 -0.007532058 -0.002958152 -0.003715033 -0.002756932 0.005806393 -0.004352183 0.004199878 0.001849340 0.002500181 -0.000123381 -0.005712713 0.001761587 0.000468351 -0.005841380 -0.003297515 -0.006247103 0.000477471 0.002042143 0.002902487 0.006712676 0.005149711 0.001542728 -0.002551225 -0.006139618 0.002704030 -0.001065383 0.001859283 -0.007765327 0.000609821 0.002725056 0.005768934 -0.009121127 0.003946862 0.000281830 -0.005724899 -0.004743079 -0.005481966 -0.000158985 -0.004999628 0.004881972 -0.000049008 -0.003608865 -0.005902770 0.000547183 0.004392701 0.000519366 0.006019714 -0.004031828 0.004916347 -0.000549576 -0.004633597 -0.008951459 0.004119138 0.060124831 0.010942036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.004606077794 -733.004708233164 -0.000102155370 -733.004708175540 0.000000057624 -733.004704606408 0.000003569133 -733.004701122966 0.000003483442 -733.004705710866 -0.000004587900 -733.004705672354 0.000000038512 -733.004705725364 -0.000000053010 -733.004705728196 -0.000000002832 -733.004705728478 -0.000000000282 -733.004705728478 0.000000000000 -733.004705728524 -0.000000000045 -733.004705729 12 7.292758480774e+02 -4.213988373064e+03 1.497495490009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284654. IVT= 154704 IEndB= 154704 NGot= 2818572288 MDV= 2572984495 LenX= 2572984495 LenY= 2572939954 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757304 -18.753913 -9.980205 -9.979876 -9.942859 -9.933923 -9.931347 -9.928257 -9.925191 -9.924266 -9.920433 -9.917298 -9.907603 -9.900735 -9.900330 -9.893444 -9.892170 -0.950194 -0.943471 -0.827217 -0.781725 -0.742581 -0.705798 -0.666381 -0.649744 -0.626675 -0.616714 -0.599505 -0.576628 -0.546785 -0.526347 -0.503617 -0.490947 -0.457639 -0.443403 -0.437627 -0.431012 -0.416209 -0.409527 -0.398572 -0.397031 -0.380285 -0.375255 -0.369267 -0.359906 -0.354270 -0.351769 -0.347649 -0.346084 -0.338351 -0.329486 -0.327424 -0.315466 -0.306771 -0.300621 -0.291425 -0.288771 -0.282490 -0.273203 -0.254390 -0.227704 -0.202184 -0.196749 -0.094273 -0.067547 -0.002704 0.050290 0.058725 0.072759 0.080448 0.088611 0.089037 0.095490 0.103672 0.106998 0.112281 0.114102 0.124458 0.128099 0.131238 0.135368 0.141003 0.141323 0.146161 0.156230 0.161296 0.165562 0.167244 0.175452 0.177540 0.183925 0.190357 0.193406 0.207841 0.214014 0.227836 0.230369 0.233876 0.242685 0.248726 0.258826 0.266412 0.269986 0.277146 0.285968 0.288454 0.300470 0.302679 0.308908 0.310960 0.321575 0.334311 0.338678 0.340728 0.355117 0.362432 0.369773 0.372076 0.379250 0.386305 0.393458 0.402916 0.409834 0.424566 0.429160 0.437949 0.448358 0.451997 0.458409 0.477939 0.484923 0.489881 0.494921 0.507527 0.512723 0.530145 0.531016 0.544176 0.550119 0.558631 0.581495 0.611654 0.625691 0.647058 0.662617 0.680001 0.686082 0.710638 0.742439 0.748453 0.768815 0.802828 0.812177 0.818777 0.837379 0.852427 0.867788 0.882984 0.901349 0.928477 0.938604 0.947576 0.969552 0.970671 0.981996 1.003181 1.023719 1.030805 1.056907 1.060940 1.076031 1.081013 1.093594 1.127837 1.130841 1.142799 1.155030 1.170092 1.179600 1.199122 1.216567 1.235597 1.245514 1.272152 1.283847 1.289137 1.300254 1.338424 1.398253 1.453684 1.574099 1.689982 1.740505 22.346035 22.497033 22.525388 22.535183 22.545943 22.602620 22.624489 22.632054 22.640139 22.661504 22.682592 22.685626 22.696918 22.707261 22.759427 41.536114 41.556336 29.117231 29.116951 15.955369 15.955246 15.958102 15.954210 15.953822 15.953434 15.956823 15.960204 15.957801 15.955717 15.956753 15.955885 15.956575 15.956414 15.956404 2.621551 2.712098 1.422542 1.345295 1.540439 1.449454 1.437585 1.401680 1.322400 1.508637 1.523485 1.497480 1.476167 1.369909 1.395876 1.300578 1.063256 1.303973 1.326555 1.107912 1.144259 1.034214 0.995550 1.184702 1.215600 1.353534 1.664735 1.329034 1.611165 1.366105 1.494664 1.541053 1.181931 1.092207 1.602609 1.402628 1.381620 1.324785 1.387895 1.293643 1.368193 1.429150 1.570572 1.479732 2.256821 2.227711 1.833387 2.053672 1.676574 1.013327 1.039266 1.267545 1.357427 1.217727 1.195369 1.205878 1.266717 1.252519 1.102440 1.254519 1.306132 1.156330 1.196339 1.129477 1.265251 1.090883 1.268736 1.319835 1.284547 1.250747 1.158801 1.274727 1.141785 1.144050 1.304887 1.309764 1.198093 1.456113 1.360461 1.369060 1.413610 1.547856 1.304863 1.456975 1.342175 1.438328 1.824951 1.396472 1.410599 1.760503 1.446917 1.677925 2.014327 1.693754 2.272700 1.635989 1.941703 2.146463 1.575344 1.705790 2.040169 1.633322 2.047546 2.161268 2.113056 2.519781 2.521958 2.201096 1.928999 1.862012 2.306955 2.381134 1.956194 2.092573 2.192173 2.897090 1.836221 2.371341 2.353344 2.263517 2.062140 2.300798 2.438415 2.318080 1.832545 1.913961 2.069209 2.102770 2.044445 2.182002 2.306086 2.195805 2.211601 2.317528 2.300917 2.403590 2.671933 2.513446 2.647064 2.771284 2.876600 2.876575 2.861252 3.005986 3.027661 2.909374 2.997027 2.921438 2.911515 3.004152 2.852014 2.832887 2.907093 2.831657 2.714529 2.734873 2.672035 2.709654 2.646836 2.739364 2.683898 2.764358 2.795035 2.789010 2.712021 3.290843 2.749295 2.721088 2.724409 2.707246 3.077472 3.025177 3.034780 3.242057 4.986269 5.164683 57.419349 57.412207 57.405073 57.406750 57.404505 57.403269 57.397566 57.398488 57.398640 57.397187 57.387493 57.390891 57.394578 57.388200 57.391168 105.845316 105.841857 7.292758480774D+02 PT5743.700S Mon Sep 4 22:31:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.159799 -0.170037 0.299803 0.151700 -0.159972 -0.702136 -0.185888 -0.585815 0.419451 -0.556398 0.426595 -0.803445 -0.528272 -0.211857 -0.776538 -0.765598 -0.243529 0.255386 0.257852 0.253808 0.252019 0.221926 0.248925 0.219705 0.237263 0.237055 0.221115 0.236055 0.242633 0.170328 0.215059 0.216127 0.218339 0.215539 0.228806 0.219692 0.184101 0.00000 -9.93392 -9.93135 -9.92826 -9.92519 -9.92427 -9.92043 -9.91730 -9.90760 -9.90074 -9.90033 -9.89344 -9.89217 -0.95019 -0.94347 -0.82722 -0.78173 -0.74258 -0.70580 -0.66638 -0.64974 -0.62667 -0.61671 -0.59950 -0.57663 -0.54678 -0.52635 -0.50362 -0.49095 -0.45764 -0.44340 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13256 0.85910 0.98165 0.85653 1.15611 1.14905 1.05307 0.34166 0.38505 0.26703 1.13257 0.85911 0.98040 0.86584 1.07232 1.30028 0.98163 0.26753 0.42514 0.31256 1.17435 0.81397 0.73450 0.48686 0.83321 0.87031 0.87186 -0.01151 -0.05038 0.01058 1.17421 0.81388 0.72503 0.57770 0.87066 0.87540 0.89692 -0.09180 -0.01070 0.04565 1.17434 0.81398 0.72031 0.62761 0.85110 0.86167 0.89946 0.03584 0.04513 0.11361 1.17424 0.81422 0.73188 0.63403 0.89406 0.93503 0.84731 0.24108 0.28510 0.09569 1.17429 0.81399 0.72055 0.62150 0.86980 0.86050 0.90449 0.04978 0.01001 0.14897 1.17432 0.81411 0.72166 0.67347 0.85694 0.88888 0.90641 0.10872 0.17783 0.22801 1.17441 0.81399 0.72643 0.48016 0.85913 0.84102 0.85651 -0.04277 -0.01025 -0.08827 1.17435 0.81409 0.72533 0.65737 0.85291 0.89539 0.89412 0.12637 0.19357 0.19475 1.17440 0.81385 0.75787 0.41687 0.91282 0.88375 0.79807 -0.05983 -0.24023 0.14965 1.17422 0.81425 0.72444 0.73363 0.92986 0.86234 0.92629 0.22675 0.15271 0.23548 1.17445 0.81387 0.75123 0.61499 0.91428 0.92960 0.72890 0.12606 0.18013 0.23616 1.17465 0.81384 0.79584 0.50431 0.83487 0.81800 0.81799 0.12066 0.17557 0.11947 1.17426 0.81425 0.72451 0.71826 0.90157 0.91886 0.88339 0.20828 0.23886 0.17995 1.17426 0.81426 0.72452 0.70818 0.90277 0.91873 0.88129 0.21145 0.24263 0.16854 1.17463 0.81387 0.79295 0.50828 0.82509 0.93400 0.72841 0.11792 0.16226 0.15930 0.51881 0.24432 0.51149 0.23975 0.51293 0.23293 0.51352 0.24059 0.51559 0.26872 0.51492 0.25014 0.51350 0.27716 0.51491 0.25368 0.50887 0.25947 0.51175 0.27518 0.51062 0.25599 0.51306 0.25955 0.51211 0.33202 0.51132 0.27604 0.51057 0.27511 0.51055 0.27353 0.51095 0.27599 0.51399 0.26146 0.51067 0.27353 0.51214 0.31653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.181817 -0.197400 0.266241 0.123057 -0.143046 -0.652640 -0.173886 -0.550357 0.389639 -0.528245 0.392782 -0.779969 -0.469671 -0.175195 -0.762199 -0.746643 -0.216710 0.236875 0.248763 0.254141 0.245890 0.215689 0.234943 0.209340 0.231405 0.231662 0.213066 0.233393 0.227388 0.155873 0.212641 0.214319 0.215920 0.213057 0.224554 0.215798 0.171339 0.00000 -2.83775775e+00 2.40601656e-01 -1.41102459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2129 0.6115 -0.3586 7.2476 -127.7568 -94.7915 -103.9462 4.7702 -3.3135 -5.1906 -18.9253 14.0400 4.8853 4.7702 -3.3135 -5.1906 -92.9790 -9.5786 5.1366 12.7331 15.9697 -2.9222 1.7061 2.2352 8.5775 -18.2970 -4475.5920 -1177.9683 -532.8802 56.5304 -10.7508 -8.6082 -24.8401 7.8345 -3.8225 -869.9106 -818.9231 -296.4334 -71.1432 8.2543 6.2271 0 -733.0047057 4.044E-9 1.799E-5 -14.0704945,10.4383912,3.6321033,3.546521,-2.4634866,-3.8591014 C01 [X(C15H20O2)] -2.8377577 0.2406017 -0.1411025 @ -0.000004647 0.000022621 0.000016246 0.000008465 0.000015691 0.000009237 0.000012626 0.000059177 -0.000009834 0.000069358 0.000010624 0.000092174 0.000004915 0.000000145 -0.000003273 -0.000052382 -0.000004199 -0.000032826 -0.000023977 -0.000017193 -0.000016645 -0.000008374 -0.000006766 0.000012959 0.000004917 -0.000009610 -0.000005769 0.000013749 0.000003548 0.000019870 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0.000010906 0.000011047 212.15929999999992 AuxInfo=1/0/N:15,16,12,13,10,8,17,6,14,7,11,5,9,3,4,2,1/E:(1,2)/CRV:4.3,7.3,9.3,11.3,16.1,17.1/rA:37O1O1CCCCCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3s4;s5;s5;s8;s7s9;s4;s3;s7s11;s1s4;s9;s9;s2s11;s5;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000163806 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,12,13,10,8,17,6,14,7,11,5,9,3,4,2,1/E:(1,2)/CRV:4.3,7.3,9.3,11.3,16.1,17.1/rA:37O1O1CCCCCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3s4;s5;s5;s8;s7s9;s4;s3;s7s11;s1s4;s9;s9;s2s11;s5;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6059.inp" -scrdir="/scratch/" chk=000163806-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 000163806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000025 0.011170 0.003045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.600820e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.2123254245 210 488 210 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:15,16,12,13,10,8,17,6,14,7,11,5,9,3,4,2,1/E:(1,2)/CRV:4.3,7.3,9.3,11.3,16.1,17.1/rA:37O1O1CCCCCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3s4;s5;s5;s8;s7s9;s4;s3;s7s11;s1s4;s9;s9;s2s11;s5;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078881 0.000000 3.530928 4.485022 0.000000 2.435846 2.927473 1.577639 0.000000 4.576729 5.315429 1.543434 2.683439 0.000000 3.806849 3.842116 1.524045 1.551432 2.683545 0.000000 4.893714 4.941656 2.665767 3.046119 1.572129 3.337991 0.000000 6.001308 6.489381 2.575736 3.901040 1.569004 3.286229 2.496546 0.000000 6.962999 6.977401 3.794834 4.805205 2.517515 4.296178 2.466288 1.560622 0.000000 6.253573 5.797982 3.611537 4.118140 2.492505 3.884693 1.564362 2.418427 1.557614 0.000000 2.971203 2.430590 2.627401 1.496080 3.009812 2.593913 2.545916 4.287259 4.728683 3.627479 0.000000 3.767487 5.513146 1.532997 2.670455 2.548435 2.608258 3.961888 3.282344 4.750842 4.923180 3.945755 0.000000 4.109014 3.608475 2.978975 2.517399 2.614511 3.247875 1.499775 3.769873 3.821451 2.561356 1.367613 4.391910 0.000000 1.254808 2.923512 2.611299 1.502114 3.900020 2.634357 4.400224 5.164129 6.213159 5.592830 2.550240 2.962202 3.758323 0.000000 8.177837 7.883895 4.876846 5.866161 3.859082 5.028938 3.847550 2.575915 1.545605 2.570373 5.845521 5.780968 5.021971 7.297360 0.000000 7.685334 8.009424 4.745067 5.806450 3.252485 5.563495 3.111259 2.561759 1.552342 2.561737 5.632869 5.486338 4.562890 7.117124 2.528278 0.000000 3.171778 1.260006 3.983182 2.559794 4.490890 3.609895 3.870026 5.714032 6.039104 4.774191 1.483463 5.195348 2.445361 3.036392 7.042550 6.962109 0.000000 4.633862 5.901176 2.123309 3.251068 1.107202 3.543086 2.176270 2.200070 3.114486 3.277761 3.602379 2.557307 3.202986 4.178855 4.548970 3.355276 5.059854 0.000000 4.064570 4.243816 2.253249 2.274552 3.588521 1.096655 4.413593 4.012472 5.154461 4.898982 3.505667 2.760183 4.312183 2.810696 5.726474 6.445670 4.308192 4.344302 0.000000 4.627588 3.984372 2.276433 2.256790 2.910707 1.094347 3.183718 3.216942 3.883943 3.322728 2.726917 3.545679 3.098567 3.525033 4.411493 5.295385 3.639987 3.947032 1.840243 0.000000 5.326954 5.639335 3.449124 3.858981 2.184318 4.352385 1.110527 3.069411 2.834111 2.158443 3.261409 4.522481 2.109216 5.050488 4.313246 2.887748 4.488343 2.259690 5.407634 4.285163 0.000000 6.525266 7.387866 3.148170 4.640468 2.235887 4.056970 3.369417 1.105267 2.221261 3.387936 5.180506 3.362205 4.702247 5.733602 3.048928 2.679579 6.642122 2.385755 4.625029 4.158272 3.702873 0.000000 6.083326 6.339073 2.582682 3.830124 2.197380 2.805775 3.118341 1.107201 2.190811 2.857350 4.397395 3.290909 4.119426 5.077945 2.637764 3.481871 5.727474 3.024003 3.351962 2.630563 3.919759 1.781690 0.000000 6.241259 5.375463 3.639030 3.948171 2.934477 3.458621 2.202833 2.784918 2.193852 1.108166 3.502866 5.044472 2.713781 5.448216 2.687132 3.505374 4.490022 3.920146 4.403604 2.650317 3.067070 3.855894 2.786603 0.000000 6.971075 6.299007 4.630380 4.980954 3.454463 4.894102 2.234261 3.413824 2.231954 1.105717 4.227468 5.950252 2.984713 6.429450 3.002086 2.739568 5.188474 4.081061 5.928048 4.275412 2.416342 4.278615 3.913080 1.788207 0.000000 3.582917 5.804211 2.190546 3.093035 2.860104 3.483984 4.165722 3.826369 5.199140 5.342614 4.192885 1.105891 4.578525 3.135112 6.397883 5.666362 5.418247 2.442143 3.738215 4.414441 4.479782 3.781103 4.099220 5.641698 6.278327 0.000000 3.617055 5.425165 2.207054 2.869294 3.521674 2.723338 4.835327 4.195726 5.671556 5.762770 4.321181 1.103669 5.034227 2.726001 6.578030 6.523915 5.362994 3.634782 2.456496 3.771043 5.482507 4.310008 3.979556 5.722381 6.809464 1.785356 0.000000 4.873200 6.469432 2.170738 3.580108 2.741730 3.145222 4.298203 2.935550 4.488004 5.003498 4.776744 1.105928 5.020409 4.034887 5.363224 5.170519 6.101747 2.724760 3.225336 3.909529 4.826576 2.718916 2.903342 5.163669 6.053252 1.788656 1.781461 0.000000 4.817596 3.857728 4.079529 3.501685 3.601965 4.238465 2.220975 4.625820 4.360387 2.917583 2.124655 5.486715 1.101309 4.627253 5.472275 4.961106 2.612733 4.119697 5.285840 3.940779 2.499899 5.571440 5.008325 3.075938 2.936023 5.620974 6.119860 6.106738 0.000000 2.066766 3.521131 3.010341 2.223353 4.489306 2.757709 5.206965 5.541461 6.730125 6.258681 3.482041 3.010768 4.690336 1.120193 7.673627 7.731220 3.895711 4.810897 2.477146 3.728840 5.940207 6.031619 5.271945 6.006159 7.177162 3.368797 2.375695 3.989143 5.597305 0.000000 7.998971 7.459210 4.735938 5.595578 4.028931 4.558256 4.069329 2.821739 2.202251 2.804076 5.650412 5.705360 5.015537 7.017243 1.106323 3.505142 6.745920 4.898245 5.151343 3.813876 4.766184 3.460576 2.447472 2.465600 3.372806 6.470522 6.356221 5.340282 5.504063 7.291157 0.000000 8.915759 8.393112 5.771242 6.623669 4.660916 5.887753 4.325317 3.542024 2.201949 2.869745 6.388518 6.772400 5.420238 8.095551 1.106477 2.776333 7.483240 5.316024 6.645211 5.172842 4.653687 4.024544 3.695333 3.023665 2.884941 7.335057 7.591857 6.411518 5.664429 8.547560 1.789102 0.000000 8.772557 8.740903 5.330841 6.509528 4.344105 5.592310 4.629226 2.858242 2.199435 3.534758 6.668916 5.980839 5.907362 7.866150 1.106408 2.787203 7.938991 4.884000 6.169413 5.101846 5.014857 2.932526 2.903078 3.721845 3.999375 6.588801 6.775499 5.372237 6.440298 8.155827 1.788226 1.785542 0.000000 8.422794 8.474033 5.637072 6.539624 4.141365 6.337846 3.636742 3.528340 2.204625 2.833279 6.152575 6.503559 4.948254 7.899762 2.799974 1.106343 7.364658 4.297708 7.268370 5.937547 3.305734 3.754988 4.348874 3.758648 2.569463 6.677067 7.529596 6.242604 5.116647 8.574069 3.814372 2.591120 3.172698 0.000000 7.114451 7.719155 4.496293 5.500225 2.961337 5.536466 2.809094 2.784980 2.220902 2.831996 5.293980 5.157520 4.229070 6.697223 3.510585 1.105546 6.636593 2.755290 6.456833 5.436674 2.269084 2.845002 3.853061 3.889662 3.017386 5.134747 6.240691 4.969530 4.641625 7.397472 4.383739 3.814963 3.797975 1.788035 0.000000 8.342794 8.877144 5.239990 6.483034 3.834933 6.108864 4.043445 2.865678 2.197755 3.525322 6.501754 5.730824 5.531498 7.729808 2.752290 1.106108 7.885532 3.813546 6.878024 5.910247 3.852308 2.568373 3.713732 4.355076 3.789606 5.911753 6.760517 5.215450 6.014055 8.245073 3.782232 3.087104 2.550797 1.787648 1.782442 0.000000 4.039746 2.071969 4.824044 3.537448 5.047781 4.553624 4.108436 6.245184 6.319656 4.911082 2.197865 6.101309 2.609867 4.080298 7.324202 7.117494 1.119784 5.573657 5.335661 4.429108 4.552120 7.202900 6.365041 4.702011 5.086492 6.248287 6.374464 6.970166 2.288842 4.991791 7.102219 7.613244 8.289799 7.365609 6.773859 8.119476 0.000000 C15H20O2 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,12,13,10,8,17,6,14,7,11,5,9,3,4,2,1/E:(1,2)/CRV:4.3,7.3,9.3,11.3,16.1,17.1/rA:37O1O1CCCCCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3s4;s5;s5;s8;s7s9;s4;s3;s7s11;s1s4;s9;s9;s2s11;s5;s6;s6;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9132444 0.3094485 0.2675901 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= 10153 NPrTT= 51138 LenC2= 9449 LenP2D= 31513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.78D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.633682856555 -732.752550244570 -0.118867388014 -732.841400684796 -0.088850440226 -732.114826445164 0.726574239632 -732.941383520918 -0.826557075754 -732.988565723601 -0.047182202683 -733.004081332941 -0.015515609340 -733.004547394535 -0.000466061594 -733.004626489240 -0.000079094706 -733.004639853460 -0.000013364220 -733.004700595243 -0.000060741783 -733.004701050081 -0.000000454838 -733.004700896751 0.000000153330 -733.004701359369 -0.000000462618 -733.004701395361 -0.000000035992 -733.004701396952 -0.000000001591 -733.004701397453 -0.000000000501 -733.004701397476 -0.000000000023 -733.004701397452 0.000000000024 -733.004701397 19 7.292758732702e+02 -4.213988276338e+03 1.497495376246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140740. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 3.85D+02 1.24D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 2.16D+02 2.89D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 7.38D-01 5.78D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.27D-04 1.10D-03. 60 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 2.49D-08 9.70D-06. 4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 2.27D-12 9.19D-08. 1 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.21D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.128 0.787 149.510 -6.023 5.664 128.033 375.541 -4.991 245.391 -29.726 18.260 251.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3009.300S Mon Sep 4 22:44:59 2017 -18.75730 -18.75391 -9.98021 -9.97988 -9.94286 -9.93393 -9.93135 -9.92826 -9.92519 -9.92427 -9.92043 -9.91730 -9.90761 -9.90073 -9.90033 -9.89344 -9.89217 -0.95019 -0.94347 -0.82722 -0.78173 -0.74258 -0.70580 -0.66638 -0.64974 -0.62668 -0.61671 -0.59951 -0.57663 -0.54679 -0.52635 -0.50362 -0.49095 -0.45764 -0.44340 -0.43763 -0.43101 -0.41621 -0.40953 -0.39857 -0.39703 -0.38029 -0.37526 -0.36927 -0.35991 -0.35427 -0.35177 -0.34765 -0.34608 -0.33835 -0.32949 -0.32742 -0.31547 -0.30677 -0.30062 -0.29143 -0.28877 -0.28249 -0.27320 -0.25439 -0.22771 -0.20218 -0.19675 -0.09427 -0.06755 -0.00270 0.05030 0.05873 0.07276 0.08045 0.08861 0.08903 0.09549 0.10367 0.10700 0.11228 0.11410 0.12446 0.12810 0.13124 0.13537 0.14100 0.14132 0.14616 0.15623 0.16129 0.16556 0.16724 0.17545 0.17754 0.18393 0.19036 0.19340 0.20784 0.21401 0.22783 0.23037 0.23387 0.24268 0.24873 0.25882 0.26640 0.26999 0.27715 0.28596 0.28846 0.30047 0.30267 0.30891 0.31096 0.32157 0.33431 0.33868 0.34073 0.35512 0.36244 0.36978 0.37208 0.37925 0.38630 0.39346 0.40292 0.40983 0.42457 0.42917 0.43795 0.44836 0.45199 0.45841 0.47794 0.48492 0.48988 0.49492 0.50752 0.51273 0.53015 0.53102 0.54418 0.55011 0.55863 0.58149 0.61165 0.62569 0.64705 0.66261 0.68000 0.68611 0.71064 0.74245 0.74846 0.76881 0.80282 0.81218 0.81878 0.83738 0.85243 0.86779 0.88298 0.90135 0.92848 0.93861 0.94757 0.96955 0.97067 0.98200 1.00317 1.02372 1.03080 1.05691 1.06093 1.07603 1.08101 1.09359 1.12784 1.13084 1.14280 1.15503 1.17009 1.17960 1.19912 1.21656 1.23560 1.24550 1.27215 1.28384 1.28914 1.30025 1.33842 1.39825 1.45368 1.57411 1.68999 1.74050 22.34603 22.49703 22.52539 22.53518 22.54594 22.60262 22.62449 22.63205 22.64014 22.66150 22.68259 22.68563 22.69692 22.70726 22.75943 41.53611 41.55634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.181818 -0.197404 0.266286 0.123006 -0.142784 -0.652635 -0.173991 -0.550459 0.389605 -0.528239 0.392731 -0.779976 -0.469683 -0.175178 -0.762143 -0.746673 -0.216687 0.236822 0.248751 0.254148 0.245907 0.215698 0.234959 0.209365 0.231402 0.231666 0.213065 0.233389 0.227381 0.155867 0.212637 0.214312 0.215912 0.213061 0.224559 0.215803 0.171338 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 O C C C C C C C C C C C C C C C -0.181818 -0.197404 0.266286 0.123006 0.094038 -0.149736 0.071916 -0.099802 0.389605 -0.087472 0.392731 -0.101855 -0.242302 -0.019311 -0.119282 -0.093249 -0.045350 0.00000 2.83489583e+00 2.54283302e-01 1.71638111e-01 2.10127739e+02 7.87016746e-01 1.49509532e+02 -6.02347347e+00 5.66433176e+00 1.28033104e+02 -0.0007 -0.0005 -0.0004 4.9963 10.8214 18.3337 36.8330 55.1239 89.8234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5720 54.9930 89.8088 98.9967 138.9473 146.1221 157.3085 185.4658 201.7752 210.0035 216.9499 238.7620 278.7175 288.9654 292.8534 312.9251 355.7784 364.1137 390.7128 402.3729 407.5629 449.7439 475.1895 518.6319 536.0605 575.5730 623.2529 628.2107 650.2455 723.5867 756.4947 774.1495 794.3727 845.7775 870.6976 902.2940 911.4292 920.2641 923.3652 936.7271 944.4784 960.3414 971.9460 978.0490 986.0351 1006.4791 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