Gaussian 09 GINC-KIMIK2080 CBGUSER 000107152 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8537.inp" -scrdir="/scratch/" chk=000107152.chk nprocshared=4 mem=3GB #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 000107152 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 2 3 5 4 6 8 11 16 9 12 17 7 18 19 8 20 21 10 13 22 23 24 10 25 26 27 28 29 30 31 32 33 34 14 15 35 36 37 38 39 1.3423 1.5095 1.496 1.4999 1.5018 1.5321 1.526 1.0961 1.5362 1.5313 1.0995 1.5346 1.0974 1.0991 1.5251 1.0952 1.0943 1.5345 1.5038 1.0995 1.0951 1.0985 1.5285 1.0985 1.0983 1.0991 1.0957 1.0953 1.0959 1.0952 1.0951 1.0952 1.0961 1.4999 1.3412 1.0934 1.0934 1.0964 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 4 1 1 1 8 8 11 2 2 2 9 9 12 1 1 1 7 7 18 2 2 2 8 8 20 5 5 5 10 10 13 3 3 3 6 6 23 4 4 4 10 10 25 7 7 7 9 9 27 3 3 3 29 29 30 4 4 4 32 32 33 7 7 14 13 13 13 35 35 36 13 13 38 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 3 5 5 4 6 6 8 11 16 11 16 16 9 12 17 12 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 13 22 13 22 22 6 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 35 36 37 36 37 37 38 39 39 111.4372 128.6859 119.7804 129.2409 111.2674 119.3925 102.3609 112.1618 110.971 112.1525 109.4419 109.573 114.4342 110.5851 107.0951 112.536 105.0659 106.5035 115.6589 107.2267 107.8528 111.3039 108.3698 105.9534 103.022 110.3516 112.3496 111.4358 110.6001 109.0118 113.8907 108.6718 108.0918 109.2052 107.9726 108.9072 105.8196 113.4657 109.3428 112.0267 109.1725 106.9646 117.0352 107.7351 109.2718 107.5065 109.0924 105.5852 114.1534 108.7404 111.3595 106.7691 109.4248 105.9664 110.9902 111.8273 110.4909 107.7978 107.7298 107.8429 112.2129 110.7735 110.7427 108.0453 107.3697 107.5045 116.1683 121.9116 121.92 111.7768 111.7616 111.1677 108.9885 106.4232 106.4407 121.354 121.4572 117.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 2 5 5 5 2 2 2 3 3 3 1 1 1 6 6 6 1 1 1 4 4 4 1 1 1 11 11 11 16 16 16 1 1 1 8 8 8 16 16 16 2 2 2 12 12 12 17 17 17 2 2 2 9 9 9 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 5 5 5 13 13 13 22 22 22 5 5 10 10 22 22 4 4 4 25 25 25 26 26 26 7 7 7 15 15 15 7 7 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 4 6 4 6 8 11 16 8 11 16 7 18 19 7 18 19 9 12 17 9 12 17 8 20 21 8 20 21 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 10 25 26 10 25 26 10 25 26 32 33 34 32 33 34 32 33 34 10 13 22 10 13 22 10 13 22 3 23 24 3 23 24 3 23 24 9 27 28 9 27 28 9 27 28 14 15 14 15 14 15 7 27 28 7 27 28 7 27 28 35 36 37 35 36 37 38 39 38 39 175.84 -0.4554 -0.526 -176.8213 15.2881 -105.1148 131.9624 -167.9799 71.6172 -51.3056 -48.1001 76.7159 -169.5691 135.7977 -99.3864 14.3287 46.0526 -82.2869 162.0562 -137.9102 93.7503 -21.9067 -14.6903 104.3789 -133.7386 168.6024 -72.3284 49.5541 -23.5916 -146.8177 93.8745 96.8177 -26.4084 -145.7161 -141.3601 95.4138 -23.8939 -64.0068 56.4132 176.5485 -178.5511 -58.1311 62.0043 59.7017 -179.8783 -59.743 -66.2801 172.537 58.2918 61.067 -60.1159 -174.3611 176.5475 55.3646 -58.8806 59.9099 -179.2416 -60.0551 -69.4535 51.395 170.5815 175.9357 -63.2158 55.9706 69.1048 -168.9268 -50.8777 -53.5777 68.3907 -173.5602 -169.704 -47.7356 70.3135 23.4932 147.6247 -94.0871 -94.8198 29.3117 147.5999 143.7505 -92.118 26.1702 -72.5514 168.3679 51.9716 165.7752 46.6945 -69.7018 47.4983 -71.5824 172.0213 -62.4025 117.5742 62.3757 -117.6476 -179.9339 0.0427 72.4452 -167.3645 -53.1036 -166.2523 -46.062 68.1989 -52.2172 67.9731 -177.766 -60.276 62.1866 -179.0387 119.7474 -117.7901 0.9847 -179.9737 0.0116 0.0016 179.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9099 LenP2D= 30238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00339 0.00394 0.00600 0.00634 0.00715 0.00750 0.00810 0.00990 0.01098 0.01256 0.01305 0.02465 0.02865 0.02868 0.02936 0.03373 0.03398 0.03879 0.04288 0.04404 0.04558 0.04730 0.04758 0.05045 0.05135 0.05448 0.05493 0.05541 0.05562 0.05580 0.05599 0.05719 0.05944 0.06001 0.06133 0.06232 0.07115 0.07144 0.07226 0.07616 0.08069 0.08275 0.08726 0.08968 0.09204 0.09759 0.10400 0.11506 0.13062 0.13916 0.15028 0.15751 0.15988 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16030 0.16043 0.16241 0.16559 0.18877 0.19157 0.20458 0.22938 0.24128 0.25095 0.25788 0.27902 0.28036 0.28650 0.28717 0.29080 0.29165 0.29311 0.29765 0.30512 0.31736 0.31817 0.32320 0.32506 0.33537 0.33772 0.33786 0.33814 0.33836 0.33861 0.33887 0.33933 0.34047 0.34100 0.34121 0.34160 0.34176 0.34196 0.34213 0.34217 0.34244 0.34270 0.34329 0.34405 0.34419 0.34514 0.35400 0.35425 0.37617 0.52389 0.57447 RFO step: Lambda=-9.59136817D-08. 1 2 3 0.00158207 0.00000121 0.00000000 0.00000082 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.58264 2.89998 2.86914 2.87816 2.88925 2.95104 2.93606 2.09744 2.93998 2.94248 2.09985 2.95066 2.10049 2.09455 2.94305 2.10028 2.09387 2.94394 2.89672 2.09654 2.08848 2.08978 2.92453 2.09754 2.09586 2.09491 2.09510 2.09049 2.09055 2.09027 2.08730 2.09162 2.08863 2.87391 2.57088 2.09187 2.09203 2.08526 2.07270 2.07294 1.94530 2.24608 2.08899 2.24483 1.93917 2.09482 1.80235 1.94443 1.93276 1.97212 1.93441 1.87836 2.00238 1.92811 1.86685 1.95499 1.84314 1.85830 2.01731 1.91959 1.89403 1.89414 1.88402 1.84695 1.81476 1.93098 1.95695 1.95374 1.95813 1.85179 1.96736 1.93371 1.87212 1.93790 1.87422 1.87385 1.83722 1.95996 1.91145 1.97039 1.90747 1.87682 2.05101 1.87286 1.89414 1.88414 1.89419 1.85860 2.00434 1.88392 1.91380 1.88054 1.92185 1.85262 1.94395 1.92946 1.93624 1.88172 1.88115 1.88920 1.94357 1.93467 1.93447 1.88713 1.87700 1.88469 2.05581 2.11121 2.11616 1.94301 1.94368 1.94184 1.86305 1.88507 1.88389 2.12595 2.12077 2.03647 3.01453 -0.02525 -0.04497 -3.08475 0.25582 -1.86596 2.32728 -2.95951 1.20189 -0.88806 -0.84230 1.30962 -2.96072 2.38726 -1.74401 0.26884 0.82599 -1.40391 2.86365 -2.42533 1.62796 -0.38768 -0.21770 1.88271 -2.33699 3.01573 -1.16704 0.89645 -0.37382 -2.52432 1.67502 1.72918 -0.42132 -2.50516 -2.44413 1.68855 -0.39529 -1.02811 1.06356 -3.12361 -3.04799 -0.95632 1.13970 1.09377 -3.09774 -1.00173 -1.13870 3.01940 1.01739 1.07751 -1.04757 -3.04958 3.09332 0.96823 -1.03378 1.09101 -3.09044 -0.99781 -1.16464 0.93710 3.02973 3.11199 -1.06946 1.02318 1.22938 -2.87012 -0.82998 -0.93588 1.24781 -2.99524 -2.93001 -0.74632 1.29382 0.36287 2.50669 -1.68867 -1.72212 0.42170 2.50952 2.48137 -1.65799 0.42982 -1.27247 2.91293 0.90203 2.82931 0.73152 -1.27938 0.78564 -1.31214 2.96015 -1.09485 2.05067 1.10537 -2.03229 -3.13392 0.01160 1.24565 -2.93788 -0.92461 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-0.00095 -0.00084 0.00025 0.00021 -0.00007 -0.00011 2.58255 2.89992 2.86929 2.87834 2.88928 2.95126 2.93587 2.09755 2.94012 2.94236 2.09986 2.95047 2.10057 2.09455 2.94328 2.10026 2.09389 2.94374 2.89681 2.09665 2.08851 2.08977 2.92463 2.09756 2.09587 2.09492 2.09514 2.09053 2.09060 2.09032 2.08730 2.09168 2.08869 2.87390 2.57091 2.09192 2.09209 2.08529 2.07273 2.07297 1.94556 2.24573 2.08910 2.24453 1.93928 2.09507 1.80248 1.94470 1.93238 1.97223 1.93428 1.87834 2.00211 1.92828 1.86670 1.95527 1.84320 1.85817 2.01705 1.91958 1.89410 1.89428 1.88406 1.84701 1.81493 1.93095 1.95683 1.95376 1.95808 1.85180 1.96751 1.93361 1.87225 1.93782 1.87428 1.87368 1.83753 1.95962 1.91161 1.97011 1.90768 1.87679 2.05105 1.87302 1.89403 1.88395 1.89417 1.85871 2.00451 1.88379 1.91388 1.88057 1.92166 1.85264 1.94407 1.92950 1.93623 1.88172 1.88103 1.88916 1.94364 1.93473 1.93450 1.88711 1.87690 1.88463 2.05584 2.11113 2.11621 1.94300 1.94366 1.94179 1.86297 1.88511 1.88401 2.12593 2.12078 2.03648 3.01507 -0.02532 -0.04478 -3.08517 0.25456 -1.86758 2.32575 -2.96049 1.20056 -0.88929 -0.84376 1.30813 -2.96211 2.38541 -1.74588 0.26707 0.82719 -1.40302 2.86468 -2.42348 1.62949 -0.38600 -0.21634 1.88418 -2.33560 3.01659 -1.16608 0.89733 -0.37178 -2.52195 1.67755 1.73169 -0.41848 -2.50216 -2.44165 1.69137 -0.39232 -1.02903 1.06275 -3.12445 -3.04932 -0.95754 1.13844 1.09253 -3.09887 -1.00289 -1.13942 3.01877 1.01659 1.07706 -1.04794 -3.05012 3.09289 0.96789 -1.03429 1.08988 -3.09149 -0.99888 -1.16578 0.93604 3.02865 3.11070 -1.07067 1.02194 1.23017 -2.86940 -0.82943 -0.93499 1.24863 -2.99459 -2.92927 -0.74566 1.29431 0.36080 2.50424 -1.69120 -1.72427 0.41917 2.50692 2.47923 -1.66051 0.42723 -1.27165 2.91369 0.90280 2.83020 0.73236 -1.27853 0.78675 -1.31109 2.96121 -1.09481 2.05040 1.10547 -2.03250 -3.13390 0.01131 1.24482 -2.93875 -0.92554 -2.91902 -0.81940 1.19381 -0.91113 1.18849 -3.08148 -1.03851 1.03834 3.14103 2.09944 -2.10689 -0.00420 3.13654 -0.00389 -0.00130 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.006157 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.529320e-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 R40 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 2 3 5 4 6 8 11 16 9 12 17 7 18 19 8 20 21 10 13 22 23 24 10 25 26 27 28 29 30 31 32 33 34 14 15 35 36 37 38 39 1.3667 1.5346 1.5183 1.5231 1.5289 1.5616 1.5537 1.1099 1.5558 1.5571 1.1112 1.5614 1.1115 1.1084 1.5574 1.1114 1.108 1.5579 1.5329 1.1094 1.1052 1.1059 1.5476 1.11 1.1091 1.1086 1.1087 1.1062 1.1063 1.1061 1.1046 1.1068 1.1053 1.5208 1.3605 1.107 1.1071 1.1035 1.0968 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 4 1 1 1 8 8 11 2 2 2 9 9 12 1 1 1 7 7 18 2 2 2 8 8 20 5 5 5 10 10 13 3 3 3 6 6 23 4 4 4 10 10 25 7 7 7 9 9 27 3 3 3 29 29 30 4 4 4 32 32 33 7 7 14 13 13 13 35 35 36 13 13 38 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 3 5 5 4 6 6 8 11 16 11 16 16 9 12 17 12 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 13 22 13 22 22 6 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 35 36 37 36 37 37 38 39 39 111.4573 128.6908 119.6904 128.6192 111.1063 120.0244 103.2673 111.4075 110.7392 112.994 110.8333 107.6219 114.7278 110.4725 106.9624 112.0127 105.6041 106.4726 115.5834 109.9846 108.5201 108.5262 107.9466 105.8225 103.9783 110.6368 112.1253 111.9411 112.1928 106.0997 112.7214 110.7934 107.2645 111.0337 107.3851 107.3634 105.2649 112.2974 109.5183 112.8949 109.2899 107.5339 117.514 107.3068 108.5261 107.9534 108.5293 106.4899 114.84 107.9405 109.6527 107.7469 110.1137 106.1475 111.3799 110.55 110.9385 107.8148 107.7821 108.2431 111.3581 110.8485 110.8373 108.1243 107.5442 107.985 117.7892 120.9633 121.2471 111.3262 111.3646 111.2593 106.7448 108.0068 107.9388 121.8079 121.5111 116.681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 2 2 2 5 5 5 2 2 2 3 3 3 1 1 1 6 6 6 1 1 1 4 4 4 1 1 1 11 11 11 16 16 16 1 1 1 8 8 8 16 16 16 2 2 2 12 12 12 17 17 17 2 2 2 9 9 9 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 5 5 5 13 13 13 22 22 22 5 5 10 10 22 22 4 4 4 25 25 25 26 26 26 7 7 7 15 15 15 7 7 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 4 6 4 6 8 11 16 8 11 16 7 18 19 7 18 19 9 12 17 9 12 17 8 20 21 8 20 21 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 10 25 26 10 25 26 10 25 26 32 33 34 32 33 34 32 33 34 10 13 22 10 13 22 10 13 22 3 23 24 3 23 24 3 23 24 9 27 28 9 27 28 9 27 28 14 15 14 15 14 15 7 27 28 7 27 28 7 27 28 35 36 37 35 36 37 38 39 38 172.7199 -1.4469 -2.5766 -176.7434 14.6575 -106.9116 133.343 -169.5676 68.8633 -50.8821 -48.26 75.0355 -169.6367 136.7798 -99.9247 15.4032 47.3258 -80.4379 164.0748 -138.9612 93.2751 -22.2122 -12.4734 107.8715 -133.8995 172.7887 -66.8664 51.3627 -21.4184 -144.6328 95.9718 99.0745 -24.14 -143.5354 -140.0385 96.7471 -22.6483 -58.9065 60.9375 -178.9696 -174.6371 -54.7931 65.2998 62.6684 -177.4876 -57.3948 -65.2429 172.9988 58.2921 61.7369 -60.0215 -174.7282 177.234 55.4757 -59.231 62.51 -177.0691 -57.1702 -66.7288 53.6921 173.591 178.3039 -61.2753 58.6236 70.4382 -164.4456 -47.5543 -53.6219 71.4943 -171.6143 -167.8772 -42.761 74.1303 20.791 143.6229 -96.7539 -98.6702 24.1617 143.7849 142.172 -94.9961 24.6271 -72.9074 166.8984 51.6824 162.1073 41.9131 -73.3029 45.0141 -75.18 169.6039 -62.7302 117.495 63.333 -116.4419 -179.5606 0.6645 71.3706 -168.3284 -52.9764 -167.2052 -46.9041 68.4478 -52.1628 68.1382 -176.5098 -59.4369 59.5646 180.0336 120.3373 -120.6612 -0.1921 179.6965 -0.2349 -0.0706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.342253 0.000000 1.509527 2.358255 0.000000 2.568753 1.499914 3.828978 0.000000 1.496032 2.559301 2.600015 3.226190 0.000000 2.349305 1.501761 2.438709 2.591533 3.814434 0.000000 2.565371 3.173685 3.833777 3.290267 1.534552 4.578433 0.000000 2.369860 2.369256 1.532116 3.793036 3.792938 1.525106 4.769757 0.000000 3.150494 2.552614 4.572507 1.536190 3.236714 3.825562 2.571049 4.766574 0.000000 3.209148 3.217605 4.690027 2.613560 2.572307 4.692056 1.534476 5.336139 1.528485 0.000000 2.519011 3.333733 1.526042 4.686498 3.244203 3.318166 4.727073 2.537603 5.593584 5.543791 0.000000 3.327557 2.491910 4.535066 1.531272 3.743405 3.422709 4.012023 4.657928 2.551039 3.151342 4.945364 0.000000 3.835981 4.619207 4.920558 4.701454 2.468584 6.012850 1.503816 6.058456 3.853368 2.476740 5.596071 5.194421 0.000000 4.483842 5.249255 5.578790 5.210648 3.028194 6.677611 2.549674 6.819644 4.532458 3.038485 5.902730 5.268551 1.499950 0.000000 4.756521 5.584695 5.656715 5.740871 3.500606 6.887812 2.488534 6.766929 4.753066 3.508915 6.442519 6.412322 1.341245 2.485198 0.000000 2.159772 3.168966 1.096150 4.584523 2.840299 3.307506 3.910333 2.160306 5.057933 5.029193 2.156647 5.434943 4.817706 5.637967 5.314423 0.000000 3.377025 2.104298 4.420616 1.099455 4.234390 2.611382 4.231594 3.999955 2.108722 3.492879 5.347639 2.123702 5.670087 6.260419 6.619501 5.177866 0.000000 2.101176 2.960995 3.142008 3.419586 1.097440 4.213700 2.186990 4.350132 3.589286 2.799463 3.323232 3.459896 2.798751 2.777826 4.014026 3.580852 4.496576 0.000000 2.110495 3.389307 2.612555 4.261029 1.099058 4.422544 2.150771 4.019084 4.240928 3.492551 3.123310 4.805106 2.588350 3.193041 3.331562 2.478211 5.220183 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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0.51859 0.27010 0.51832 0.26286 0.52087 0.26519 0.51707 0.26046 0.51485 0.25829 0.51602 0.26344 0.51688 0.25876 0.51613 0.26360 0.51569 0.26154 0.51511 0.24379 0.51528 0.24327 0.51417 0.25845 0.51918 0.25851 0.51948 0.24787 -0.3729 0.4599 0.4564 0.7476 -95.0559 -93.5401 -93.1055 0.0048 2.1605 -0.1321 -1.1554 0.3604 0.7950 0.0048 2.1605 -0.1321 -8.2191 7.1398 -17.4769 -3.4847 -2.3909 4.8064 1.4570 -1.4315 -5.2627 -0.3628 -2978.6587 -1427.3169 -556.9965 -34.0631 22.4194 11.0325 -1.0323 -2.4463 2.6901 -733.5322 -589.4509 -336.6459 1.6084 6.8504 -10.4070 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.366672 0.000000 1.534604 2.399421 0.000000 2.604962 1.523058 3.887712 0.000000 1.518283 2.601385 2.639757 3.266820 0.000000 2.389620 1.528925 2.478871 2.643421 3.876852 0.000000 2.605891 3.225591 3.900667 3.344695 1.561424 4.654460 0.000000 2.427682 2.431757 1.561626 3.884735 3.871585 1.557397 4.880063 0.000000 3.202077 2.592780 4.659218 1.555769 3.280229 3.899758 2.616791 4.897886 0.000000 3.250844 3.265388 4.760072 2.653303 2.596938 4.769765 1.557864 5.453374 1.547595 0.000000 2.551375 3.398408 1.553695 4.744516 3.255737 3.410265 4.770572 2.597735 5.663738 5.585684 0.000000 3.358702 2.530449 4.570768 1.557092 3.773683 3.482105 4.074168 4.725391 2.580872 3.199770 4.960664 0.000000 3.915920 4.715791 5.010277 4.807542 2.546983 6.124353 1.532878 6.184635 3.930804 2.547716 5.673321 5.334016 0.000000 4.646119 5.452546 5.733016 5.423383 3.155957 6.899883 2.614632 7.024612 4.686000 3.164544 6.035650 5.525855 1.520810 0.000000 4.809103 5.636614 5.722775 5.808851 3.582189 6.944332 2.519201 6.848880 4.800504 3.575041 6.519378 6.532666 1.360450 2.512007 0.000000 2.189347 3.225032 1.109918 4.665603 2.875787 3.364896 3.978145 2.214379 5.169519 5.111119 2.165641 5.489543 4.880363 5.736992 5.356284 0.000000 3.426926 2.131185 4.495752 1.111191 4.290642 2.664739 4.298871 4.104995 2.141306 3.544951 5.430015 2.154185 5.779110 6.476966 6.681173 5.281821 0.000000 2.166618 3.038070 3.227214 3.460079 1.111532 4.322442 2.185513 4.468685 3.600611 2.776877 3.377786 3.481414 2.872485 2.917970 4.109244 3.650956 4.553208 0.000000 2.145408 3.445579 2.664503 4.316590 1.108387 4.498702 2.175570 4.107996 4.301162 3.523211 3.137066 4.841901 2.633446 3.245522 3.405118 2.517742 5.294703 1.770836 0.000000 3.056601 2.184183 3.079499 2.989991 4.467097 1.111418 5.371682 2.225816 4.459683 5.332949 3.544950 3.348168 6.817040 7.407310 7.758109 4.098264 2.941038 4.667865 5.128328 0.000000 3.231059 2.200325 3.385546 2.904702 4.660411 1.108026 5.167299 2.226395 4.021612 5.145159 4.460149 3.955592 6.676230 7.579954 7.389769 4.099779 2.517861 5.201401 5.309808 1.773689 0.000000 2.742844 3.265294 3.864320 3.524071 2.167290 4.522149 1.109443 4.646215 2.727634 2.165790 5.016453 4.597886 2.143742 3.521494 2.566200 3.769461 4.288308 3.078548 2.570242 5.407629 4.858589 0.000000 3.348277 3.350224 2.229288 4.748254 4.745204 2.232965 5.887660 1.105175 5.896421 6.455953 2.668163 5.384362 7.145045 7.887913 7.831283 2.831045 4.896726 5.211501 4.893104 2.440644 2.838892 5.714490 0.000000 2.975692 2.984688 2.194443 4.348443 4.313905 2.187765 5.083367 1.105864 5.133476 5.743819 3.459978 5.437765 6.356444 7.384315 6.822480 2.361428 4.452043 5.100188 4.455676 3.058568 2.382553 4.609750 1.783468 0.000000 4.256142 3.508975 5.708063 2.163306 4.296265 4.686939 3.535238 5.844559 1.109971 2.164735 6.647630 2.788729 4.663678 5.263581 5.510775 6.265410 2.399269 4.463868 5.335597 5.109438 4.680515 3.692916 6.800175 6.088471 0.000000 3.391361 2.822913 4.694231 2.178753 3.602382 3.931615 2.793918 4.789247 1.109079 2.171639 5.924710 3.524498 4.099651 5.144060 4.691844 5.038102 2.443538 4.200337 4.474951 4.695410 3.843411 2.445438 5.846743 4.781541 1.777906 0.000000 4.282412 4.288012 5.759295 3.557246 3.522468 5.756015 2.172518 6.436789 2.160993 1.108580 6.634215 4.099425 2.629385 3.246714 3.391430 6.000573 4.291807 3.719369 4.305749 6.359702 6.016773 2.576566 7.471231 6.620584 2.380911 2.530252 0.000000 3.538253 3.573107 5.034451 2.875300 2.778497 5.078540 2.194963 5.820390 2.191866 1.108677 5.573505 2.837371 2.904079 2.965601 4.133014 5.513339 3.850086 2.496828 3.733816 5.438533 5.591079 3.082755 6.727120 6.290458 2.559014 3.095071 1.772496 0.000000 2.813905 3.895917 2.211532 5.095111 2.961860 4.260440 4.508888 3.558912 5.812147 5.436082 1.106238 5.186220 5.152837 5.324002 6.020066 2.537179 5.935795 2.899709 2.638838 4.428976 5.322049 4.918222 3.754464 4.332799 6.795001 6.153500 6.434120 5.321491 0.000000 2.817308 3.293917 2.201023 4.470817 3.639411 3.203002 5.129712 2.817000 5.601346 5.660672 1.106273 4.411504 6.139032 6.370416 7.130057 3.093697 5.095780 3.524689 3.802736 2.999024 4.293185 5.484069 2.752800 3.860521 6.477560 6.007792 6.755249 5.503374 1.787855 0.000000 3.515065 4.305776 2.205856 5.719963 4.251142 4.020068 5.736738 2.905370 6.670114 6.635703 1.106124 5.981804 6.577206 6.971878 7.308689 2.495945 6.309969 4.434887 3.964996 4.114464 4.985070 5.879336 2.613328 3.635215 7.667639 6.842890 7.667740 6.667270 1.787362 1.792621 0.000000 3.192797 2.819483 4.434186 2.212991 3.235042 3.962345 3.668315 4.938253 2.903521 2.952491 4.613302 1.104554 4.738745 4.702439 6.028241 5.297855 3.091629 2.673464 4.255687 3.868902 4.637127 4.413411 5.590232 5.715476 3.252063 3.913445 3.895793 2.306206 4.615517 4.114846 5.686341 0.000000 4.369785 3.496087 5.645969 2.208250 4.633766 4.415589 4.652153 5.747758 2.793802 3.467624 6.061868 1.106837 5.807162 5.915615 6.988337 6.531055 2.506221 4.302272 5.728124 4.261010 4.711653 5.184018 6.416909 6.394391 2.546329 3.788791 4.139548 3.032645 6.245707 5.495282 7.086610 1.790463 0.000000 3.676256 2.769450 4.589626 2.206917 4.366192 3.254301 4.939547 4.537043 3.539286 4.240374 4.786536 1.105256 6.232810 6.399937 7.435005 5.621219 2.487575 4.046338 5.352035 2.778191 3.771576 5.412396 4.994681 5.365340 3.765399 4.358627 5.181807 3.877685 5.159854 4.044127 5.712747 1.782593 1.789450 0.000000 4.941041 5.508899 6.196380 5.185082 3.571808 7.011124 2.905082 7.368193 4.380946 2.866584 6.498212 5.099866 2.182372 1.106971 3.246511 6.365086 6.206645 3.161806 3.952422 7.431158 7.645707 3.886846 8.243106 7.788553 4.752973 4.999464 2.828304 2.415203 5.860262 6.663522 7.508553 4.286003 5.305864 6.036357 0.000000 4.332038 5.262007 5.259035 5.420956 2.856378 6.623445 2.906638 6.646943 4.992018 3.584243 5.306412 5.366482 2.182918 1.107057 3.248799 5.317805 6.521289 2.367971 2.824461 7.030874 7.428605 3.884392 7.404530 7.126001 5.659027 5.534055 3.956800 3.211682 4.490267 5.620007 6.215752 4.430543 5.888635 6.102353 1.776825 0.000000 5.649474 6.514528 6.639081 6.503876 4.140113 7.944512 3.554147 7.980753 5.683875 4.147073 6.900740 6.615180 2.178874 1.103473 2.630080 6.523961 7.543014 3.944457 4.037630 8.478154 8.616251 4.319353 8.834100 8.287985 6.212490 6.067717 4.036847 3.991724 6.110070 7.305754 7.771425 5.779375 6.961838 7.493423 1.788366 1.787663 0.000000 5.807441 6.687263 6.656889 6.837863 4.496742 8.002419 3.533354 7.855434 5.801018 4.489281 7.333943 7.462361 2.151007 2.752176 1.096828 6.235019 7.731619 4.888591 4.202226 8.792254 8.476221 3.662743 8.805966 7.836006 6.437335 5.733191 4.185261 4.916283 6.726321 7.971045 8.084718 6.879440 7.874732 8.376595 3.524261 3.528211 2.402687 0.000000 4.804496 5.553661 5.622914 5.803099 3.844530 6.739726 2.748728 6.586559 4.776631 3.833123 6.626778 6.757064 2.148052 3.522778 1.096954 5.156324 6.553923 4.599209 3.666820 7.656855 7.057210 2.323519 7.599985 6.390053 5.526441 4.417119 3.651241 4.612869 6.277900 7.295994 7.350736 6.408231 7.239269 7.632232 4.186664 4.188620 3.726192 1.867308 0.000000 0.8161111 0.4200789 0.3326207 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9075 LenP2D= 30011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.711375623416 -584.842101530893 -0.130725907477 -585.118202108029 -0.276100577135 -585.117662662690 0.000539445339 -585.122070254498 -0.004407591809 -585.122784181100 -0.000713926602 -585.122805528695 -0.000021347594 -585.122806499760 -0.000000971065 -585.123201425594 -0.000394925834 -585.123201870218 -0.000000444624 -585.123201743983 0.000000126235 -585.123201993584 -0.000000249601 -585.123202000886 -0.000000007302 -585.123202001263 -0.000000000377 -585.123202001317 -0.000000000054 -585.123202001324 -0.000000000007 -585.123202001 16 5.828616958858e+02 -3.471620577624e+03 1.246356154501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46694778e-01 1.80955025e-01 1.79563226e-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 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 1 1 1 0.010103365 -0.010610606 -0.001506025 -0.002555156 0.016538860 -0.004479243 -0.004089636 -0.000816418 -0.002789165 0.001864074 0.002228609 -0.003560788 -0.008474420 -0.003343116 0.000457294 -0.002423459 0.001138638 -0.003317596 0.002629447 0.000995733 0.004175149 -0.012396797 -0.006533899 -0.008440690 0.001218325 0.003717840 -0.000140451 -0.003159723 0.006279369 -0.004791232 0.001521659 -0.006589466 0.004473431 -0.000883299 0.002603629 0.005839233 -0.001171573 0.001777882 0.004932000 0.012013737 -0.004975699 0.002802444 0.007655874 -0.005432106 -0.007603253 0.004499468 -0.007983914 -0.001788870 -0.005388643 0.004333863 -0.003068220 0.006055276 0.002039767 0.007584049 0.002847314 -0.005630056 -0.000061425 -0.007313034 0.005267333 0.005443835 -0.004330589 0.007985864 -0.002724399 -0.001240459 -0.000915416 -0.005469192 -0.005264309 -0.004899048 0.001868817 0.000324491 -0.000377429 -0.005228490 0.000574548 0.007870101 0.000921742 -0.001191106 -0.002822052 -0.006394055 0.006494786 0.000237528 -0.001806434 0.000425692 -0.000656083 0.007530334 0.005175963 -0.003259057 0.004726537 -0.002174900 0.005488285 0.003062184 -0.004463541 -0.005786627 0.000058226 0.003560209 -0.003770698 0.003218824 0.002880995 0.007121431 0.001449071 -0.005626507 -0.000355471 0.002764500 -0.002470779 0.007112759 0.003878567 -0.006203307 -0.001106023 0.005753959 0.005351543 -0.002631814 -0.000304743 0.007470532 -0.003333496 0.000411729 -0.001846062 -0.000908996 -0.007877652 0.016538860 0.005002530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.133912061720 -585.133932917015 -0.000020855295 -585.133932880382 0.000000036634 -585.133932958076 -0.000000077694 -585.133932965098 -0.000000007022 -585.133932966977 -0.000000001878 -585.133932966982 -0.000000000006 -585.133932966991 -0.000000000008 -585.133932967 8 5.818159503159e+02 -3.435700313440e+03 1.229045067840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.903731 -9.897832 -9.896666 -9.892710 -9.888741 -9.885747 -9.884793 -9.884577 -9.884449 -9.884118 -9.883625 -9.881730 -9.878934 -9.876014 -9.875764 -0.768286 -0.739560 -0.714719 -0.678783 -0.656572 -0.649194 -0.612837 -0.607058 -0.580248 -0.568389 -0.539983 -0.500043 -0.489630 -0.460660 -0.426125 -0.422056 -0.409655 -0.404544 -0.395592 -0.387476 -0.373254 -0.362920 -0.358558 -0.350506 -0.345614 -0.341208 -0.338813 -0.329730 -0.321610 -0.317842 -0.310073 -0.301058 -0.289294 -0.285515 -0.280527 -0.276144 -0.270042 -0.267340 -0.254416 -0.250317 -0.208014 -0.179421 -0.013483 0.002978 0.077181 0.084797 0.089562 0.104339 0.107091 0.113122 0.115016 0.123220 0.126019 0.129092 0.130712 0.140891 0.141985 0.148455 0.149193 0.153366 0.161085 0.163731 0.166560 0.174435 0.177163 0.183511 0.189417 0.198015 0.201015 0.203537 0.205055 0.209309 0.213516 0.217687 0.222327 0.228817 0.239818 0.245257 0.254326 0.264738 0.269749 0.273114 0.284206 0.289010 0.292208 0.299126 0.300096 0.308333 0.318700 0.325205 0.340685 0.348335 0.349375 0.355615 0.365863 0.377145 0.382055 0.386412 0.402460 0.408832 0.412137 0.423817 0.433884 0.443683 0.452393 0.458950 0.463465 0.472020 0.480988 0.489610 0.491966 0.515745 0.525606 0.528852 0.545430 0.555396 0.567988 0.578035 0.589236 0.597869 0.616982 0.639310 0.674061 0.688814 0.702551 0.710894 0.735060 0.761278 0.801245 0.870432 0.898759 0.904993 0.922139 0.937652 0.961555 0.979104 0.988406 0.998477 1.006549 1.028162 1.042263 1.053449 1.066363 1.071242 1.080919 1.093435 1.113643 1.115363 1.127839 1.135867 1.137548 1.150586 1.158610 1.177837 1.190445 1.206239 1.214323 1.221782 1.253313 1.260397 1.283941 1.320360 1.352545 1.367808 1.415231 1.446513 1.484136 1.529845 22.398750 22.487430 22.573791 22.591445 22.608854 22.621613 22.641783 22.656801 22.679017 22.701408 22.707675 22.714257 22.724391 22.734389 22.811603 15.956987 15.958334 15.957803 15.958587 15.956198 15.957907 15.957527 15.955872 15.957317 15.953586 15.955212 15.957926 15.956896 15.955671 15.957083 1.354439 1.374871 1.364136 1.437735 1.446724 1.393681 1.403952 1.450590 1.405505 1.392270 1.406477 1.325026 1.298922 1.236293 1.190857 1.104531 0.995833 0.909939 1.012587 1.035103 1.027419 1.102000 1.001995 1.036369 1.045722 1.055411 1.134632 1.114097 1.112601 1.133467 1.252775 1.242555 1.279108 1.255256 1.147716 1.364666 1.252712 1.224793 1.429016 1.375820 1.156809 1.270660 1.380635 1.461676 1.109614 1.023378 0.982665 1.066464 1.015795 0.986690 1.087389 0.993381 1.153515 1.121193 0.991623 1.010499 1.062790 1.068121 1.173950 1.160419 1.161163 1.024496 1.274528 1.154894 1.016806 1.216082 1.353522 1.296583 1.150774 1.311008 1.227836 1.398301 1.157103 1.260976 1.149253 1.359558 1.100338 1.353168 1.343432 1.200011 1.219622 1.280529 1.332837 1.416238 1.489822 1.584294 1.646842 1.417357 1.694168 1.454844 1.424811 1.574535 1.742437 1.705575 1.717775 1.863993 1.553628 1.837516 1.936203 1.999790 2.063473 2.215404 2.200132 2.429744 2.008366 2.260396 1.785853 2.031641 1.963957 2.049882 2.032090 2.155198 1.927806 2.361899 2.506550 1.983915 2.246772 1.955487 2.254323 1.914593 1.960779 2.193136 2.255873 1.957392 1.805642 1.951900 2.015886 2.121202 2.343530 2.846000 2.959949 3.033031 2.980201 3.033832 3.096407 3.070710 3.031471 2.943682 2.788562 2.764723 2.919217 2.803084 2.886105 2.683835 2.817397 2.792934 2.620659 2.647164 2.707502 2.739431 2.674926 2.666358 2.639424 2.635724 2.775016 2.771551 2.692431 2.706967 2.658742 2.600412 3.031332 2.693443 2.804573 2.811728 2.925157 2.865500 2.975687 3.059284 57.414054 57.408678 57.414912 57.408821 57.400799 57.403343 57.395694 57.394829 57.393717 57.380074 57.382995 57.397889 57.385596 57.389851 57.409803 5.818159503159D+02 PT2186.300S Tue Aug 1 19:18:32 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 38 39 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 H H H 0.299481 0.233407 -0.253761 -0.156114 -0.656714 -0.607032 -0.152834 -0.490632 -0.473558 -0.486312 -0.748798 -0.773988 0.580348 -0.864949 -0.808276 0.230127 0.201585 0.223158 0.236434 0.232052 0.226733 0.222345 0.212259 0.226564 0.202237 0.211304 0.218820 0.213939 0.222465 0.226858 0.220547 0.224362 0.220265 0.222772 0.241106 0.241446 0.227381 0.222316 0.232656 0.00000 -9.88575 -9.88479 -9.88458 -9.88445 -9.88412 -9.88363 -9.88173 -9.87893 -9.87601 -9.87576 -0.76829 -0.73956 -0.71472 -0.67878 -0.65657 -0.64919 -0.61284 -0.60706 -0.58025 -0.56839 -0.53998 -0.50004 -0.48963 -0.46066 -0.42612 -0.42206 -0.40966 -0.40454 -0.39559 -0.38748 -0.37325 -0.36292 -0.35856 -0.35051 -0.34561 -0.34121 -0.33881 -0.32973 -0.32161 -0.31784 -0.31007 -0.30106 -0.28929 -0.28551 -0.28053 -0.27614 -0.27004 -0.26734 -0.25442 -0.25032 -0.20801 -0.17942 -0.01348 0.00298 0.07718 0.08480 0.08956 0.10434 0.10709 0.11312 0.11502 0.12322 0.12602 0.12909 0.13071 0.14089 0.14198 0.14846 0.14919 0.15337 0.16109 0.16373 0.16656 0.17444 0.17716 0.18351 0.18942 0.19802 0.20102 0.20354 0.20505 0.20931 0.21352 0.21769 0.22233 0.22882 0.23982 0.24526 0.25433 0.26474 0.26975 0.27311 0.28421 0.28901 0.29221 0.29913 0.30010 0.30833 0.31870 0.32521 0.34068 0.34833 0.34938 0.35562 0.36586 0.37715 0.38206 0.38641 0.40246 0.40883 0.41214 0.42382 0.43388 0.44368 0.45239 0.45895 0.46347 0.47202 0.48099 0.48961 0.49197 0.51574 0.52561 0.52885 0.54543 0.55540 0.56799 0.57804 0.58924 0.59787 0.61698 0.63931 0.67406 0.68881 0.70255 0.71089 0.73506 0.76128 0.80125 0.87043 0.89876 0.90499 0.92214 0.93765 0.96156 0.97910 0.98841 0.99848 1.00655 1.02816 1.04226 1.05345 1.06636 1.07124 1.08092 1.09344 1.11364 1.11536 1.12784 1.13587 1.13755 1.15059 1.15861 1.17784 1.19045 1.20624 1.21432 1.22178 1.25331 1.26040 1.28394 1.32036 1.35255 1.36781 1.41523 1.44651 1.48414 1.52984 22.39875 22.48743 22.57379 22.59145 22.60885 22.62161 22.64178 22.65680 22.67902 22.70141 22.70768 22.71426 22.72439 22.73439 22.81160 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90373 -9.89783 -9.89667 -9.89271 -9.88874 -9.88575 -9.88479 -9.88458 -9.88445 -9.88412 -9.88363 -9.88173 -9.87893 -9.87601 -9.87576 -0.76829 -0.73956 -0.71472 -0.67878 -0.65657 -0.64919 -0.61284 -0.60706 -0.58025 -0.56839 -0.53998 -0.50004 -0.48963 -0.46066 -0.42612 -0.42206 -0.40966 -0.40454 -0.39559 -0.38748 -0.37325 -0.36292 -0.35856 -0.35051 -0.34561 -0.34121 -0.33881 -0.32973 -0.32161 -0.31784 -0.31007 -0.30106 -0.28929 -0.28551 -0.28053 -0.27614 -0.27004 -0.26734 -0.25442 -0.25032 -0.20801 -0.17942 -0.01348 0.00298 0.07718 0.08480 0.08956 0.10434 0.10709 0.11312 0.11502 0.12322 0.12602 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17443 0.81381 0.74561 0.44707 0.87771 0.90194 0.78425 -0.06825 -0.16583 0.18368 1.17443 0.81383 0.74584 0.47028 0.86930 0.90706 0.78541 -0.05059 -0.13618 0.20057 1.17436 0.81407 0.72292 0.62114 0.85649 0.89213 0.86054 0.09273 0.13273 0.08412 1.17431 0.81405 0.71809 0.64732 0.88222 0.87973 0.86131 0.04949 0.10514 0.02574 1.17426 0.81406 0.71963 0.70284 0.86545 0.91233 0.89640 0.11010 0.25673 0.18323 1.17429 0.81417 0.72373 0.64930 0.88357 0.87103 0.90925 0.14883 0.14827 0.26416 1.17434 0.81399 0.72214 0.64018 0.85484 0.85752 0.90322 0.01467 0.03514 0.12853 1.17432 0.81420 0.72373 0.64080 0.88773 0.84950 0.91075 0.17514 0.09434 0.20041 1.17432 0.81416 0.72281 0.65231 0.85179 0.89881 0.89645 0.05213 0.18791 0.19422 1.17431 0.81418 0.72254 0.65270 0.89115 0.85377 0.90778 0.16805 0.09229 0.18704 1.17428 0.81429 0.72660 0.69174 0.91194 0.90991 0.87346 0.24108 0.23545 0.15662 1.17427 0.81428 0.72504 0.70448 0.92015 0.91271 0.86468 0.25192 0.23956 0.14645 1.17452 0.81399 0.76008 0.36148 0.86818 0.77157 0.89308 -0.10906 0.12199 -0.21071 1.17420 0.81428 0.72225 0.74584 0.91936 0.92268 0.88663 0.23563 0.24211 0.18394 1.17442 0.81419 0.74710 0.63467 0.89843 0.80629 0.91828 0.26806 0.28446 0.23377 0.51774 0.26317 0.51735 0.28936 0.51111 0.27946 0.51391 0.25740 0.51264 0.26654 0.51422 0.26537 0.51497 0.28454 0.51509 0.27856 0.51579 0.26243 0.51456 0.29104 0.51375 0.28139 0.51401 0.27401 0.51535 0.28340 0.51259 0.26662 0.51075 0.26596 0.51165 0.27128 0.51304 0.26523 0.51147 0.27341 0.51179 0.26891 0.50970 0.25459 0.51005 0.25429 0.51082 0.26397 0.51395 0.26944 0.51415 0.25972 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 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 H H H 0.305590 0.220055 -0.251232 -0.157401 -0.635009 -0.586615 -0.144560 -0.470922 -0.444913 -0.463813 -0.735373 -0.753532 0.554883 -0.846932 -0.779669 0.219084 0.193282 0.209433 0.228693 0.220813 0.220409 0.200487 0.206348 0.221774 0.194401 0.204865 0.211973 0.201248 0.220785 0.223290 0.217070 0.221725 0.215120 0.219299 0.235719 0.235658 0.225216 0.216612 0.226137 0.00000 -1.32298072e-01 1.74637333e-01 1.92793874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3363 0.4439 0.4900 0.7418 -94.5091 -93.5619 -93.5584 -0.2994 2.2859 -0.1693 -0.6326 0.3145 0.3181 -0.2994 2.2859 -0.1693 -6.0792 6.7900 -16.5654 -4.0752 -4.0960 4.4862 1.9235 -1.5174 -4.6200 -0.1792 -3080.4927 -1466.8579 -577.9777 -34.2105 12.7824 21.7317 0.1576 -7.8111 5.3960 -758.2103 -614.7126 -347.7799 3.8207 4.5467 -7.0204 0 -585.133933 6.253E-9 2.912E-5 -0.4703348,0.233849,0.2364858,-0.2226304,1.6994948,-0.1258712 C01 [X(C15H24)] -0.1322981 0.1746373 0.1927939 @ -0.000037929 0.000044051 -0.000060606 0.000003984 -0.000023523 0.000021051 -0.000044444 -0.000027259 0.000099706 0.000049213 0.000032312 0.000079416 0.000086136 0.000000728 -0.000032938 -0.000022862 -0.000005156 -0.000041707 -0.000110290 0.000055585 0.000063042 -0.000019409 -0.000007244 -0.000027573 -0.000003582 0.000022309 -0.000032643 0.000030488 -0.000068514 -0.000036300 0.000027881 0.000022508 -0.000070282 -0.000001424 -0.000014774 -0.000037997 0.000037112 -0.000003780 0.000022289 0.000043941 -0.000027748 -0.000031259 -0.000024686 0.000003583 -0.000016685 0.000032681 -0.000008164 -0.000023768 -0.000021614 -0.000001178 0.000017043 0.000000238 0.000011767 0.000028551 0.000001124 -0.000007471 0.000000966 -0.000001560 0.000001692 0.000019369 -0.000010232 0.000011610 0.000010231 0.000013988 -0.000004053 -0.000044303 0.000000964 0.000006537 0.000033954 0.000009053 0.000005800 -0.000000148 0.000019166 0.000000015 0.000018962 -0.000009202 -0.000013965 0.000003577 0.000006476 -0.000011566 -0.000007212 -0.000003796 0.000011566 0.000019578 0.000007920 -0.000016292 0.000003174 -0.000002955 0.000007140 0.000019475 -0.000011358 -0.000014475 0.000001733 -0.000003884 -0.000007024 0.000007681 0.000011546 0.000014703 0.000011584 -0.000010869 0.000001274 0.000019747 -0.000012232 0.000014917 0.000007929 -0.000030710 0.000002868 0.000010119 0.000002443 -0.000007751 -0.000028403 0.000006989 -0.000003855 -0.000008866 -0.000008305 0.000002826 -0.000018491 180.16049999999996 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000107152 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17607.inp" -scrdir="/scratch/" chk=000107152-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107152 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000132 0.000032 0.012217 0.004300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.170772e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.7053519411 198 456 198 57 57 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 39 39 39 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.366671 0.000000 1.534605 2.399421 0.000000 2.604962 1.523059 3.887713 0.000000 1.518283 2.601384 2.639757 3.266821 0.000000 2.389620 1.528924 2.478870 2.643421 3.876851 0.000000 2.605891 3.225590 3.900668 3.344695 1.561424 4.654460 0.000000 2.427683 2.431757 1.561626 3.884735 3.871586 1.557396 4.880063 0.000000 3.202078 2.592781 4.659219 1.555769 3.280230 3.899759 2.616791 4.897887 0.000000 3.250844 3.265389 4.760073 2.653303 2.596938 4.769765 1.557864 5.453374 1.547595 0.000000 2.551375 3.398408 1.553694 4.744517 3.255737 3.410265 4.770571 2.597736 5.663739 5.585684 0.000000 3.358702 2.530449 4.570768 1.557091 3.773683 3.482104 4.074168 4.725391 2.580872 3.199770 4.960665 0.000000 3.915920 4.715792 5.010277 4.807542 2.546983 6.124352 1.532879 6.184635 3.930805 2.547716 5.673321 5.334017 0.000000 4.646119 5.452546 5.733016 5.423383 3.155958 6.899882 2.614632 7.024613 4.686000 3.164544 6.035650 5.525855 1.520810 0.000000 4.809103 5.636614 5.722775 5.808851 3.582189 6.944331 2.519201 6.848880 4.800504 3.575041 6.519378 6.532665 1.360450 2.512007 0.000000 2.189348 3.225031 1.109918 4.665604 2.875787 3.364895 3.978146 2.214379 5.169519 5.111120 2.165640 5.489543 4.880363 5.736992 5.356284 0.000000 3.426926 2.131186 4.495753 1.111191 4.290642 2.664740 4.298870 4.104995 2.141307 3.544952 5.430015 2.154185 5.779111 6.476966 6.681174 5.281821 0.000000 2.166618 3.038070 3.227215 3.460079 1.111533 4.322441 2.185512 4.468686 3.600612 2.776877 3.377786 3.481414 2.872484 2.917970 4.109244 3.650956 4.553208 0.000000 2.145408 3.445578 2.664503 4.316590 1.108386 4.498701 2.175570 4.107996 4.301163 3.523211 3.137065 4.841901 2.633447 3.245523 3.405118 2.517742 5.294703 1.770836 0.000000 3.056601 2.184183 3.079499 2.989992 4.467097 1.111418 5.371682 2.225817 4.459684 5.332950 3.544950 3.348168 6.817040 7.407310 7.758110 4.098264 2.941038 4.667865 5.128328 0.000000 3.231059 2.200326 3.385546 2.904703 4.660411 1.108027 5.167299 2.226394 4.021613 5.145159 4.460150 3.955592 6.676230 7.579955 7.389769 4.099779 2.517862 5.201401 5.309808 1.773689 0.000000 2.742843 3.265294 3.864320 3.524071 2.167290 4.522148 1.109442 4.646215 2.727634 2.165790 5.016452 4.597885 2.143742 3.521494 2.566201 3.769461 4.288308 3.078547 2.570241 5.407629 4.858589 0.000000 3.348278 3.350223 2.229288 4.748254 4.745203 2.232964 5.887659 1.105175 5.896421 6.455953 2.668163 5.384362 7.145045 7.887913 7.831283 2.831044 4.896726 5.211501 4.893103 2.440644 2.838892 5.714489 0.000000 2.975692 2.984688 2.194443 4.348443 4.313904 2.187765 5.083366 1.105864 5.133476 5.743819 3.459978 5.437765 6.356444 7.384315 6.822480 2.361428 4.452043 5.100187 4.455675 3.058568 2.382552 4.609750 1.783467 0.000000 4.256142 3.508975 5.708064 2.163306 4.296265 4.686939 3.535238 5.844559 1.109971 2.164735 6.647630 2.788729 4.663678 5.263581 5.510775 6.265410 2.399270 4.463867 5.335596 5.109438 4.680516 3.692916 6.800175 6.088472 0.000000 3.391361 2.822913 4.694231 2.178753 3.602382 3.931615 2.793917 4.789247 1.109079 2.171639 5.924709 3.524498 4.099651 5.144060 4.691843 5.038101 2.443538 4.200336 4.474951 4.695410 3.843411 2.445438 5.846742 4.781541 1.777906 0.000000 4.282412 4.288013 5.759295 3.557246 3.522468 5.756014 2.172518 6.436790 2.160993 1.108580 6.634216 4.099425 2.629386 3.246715 3.391430 6.000573 4.291807 3.719369 4.305749 6.359702 6.016773 2.576567 7.471232 6.620585 2.380910 2.530252 0.000000 3.538252 3.573107 5.034451 2.875300 2.778497 5.078539 2.194963 5.820390 2.191866 1.108677 5.573504 2.837372 2.904079 2.965601 4.133013 5.513339 3.850086 2.496827 3.733816 5.438533 5.591079 3.082754 6.727120 6.290458 2.559013 3.095070 1.772496 0.000000 2.813905 3.895916 2.211532 5.095111 2.961860 4.260439 4.508888 3.558913 5.812147 5.436082 1.106237 5.186219 5.152837 5.324002 6.020066 2.537180 5.935795 2.899709 2.638838 4.428976 5.322048 4.918222 3.754464 4.332799 6.795000 6.153500 6.434120 5.321490 0.000000 2.817309 3.293917 2.201022 4.470818 3.639411 3.203002 5.129712 2.817001 5.601347 5.660673 1.106274 4.411504 6.139032 6.370417 7.130057 3.093697 5.095780 3.524689 3.802736 2.999024 4.293185 5.484068 2.752800 3.860521 6.477561 6.007792 6.755250 5.503374 1.787854 0.000000 3.515065 4.305775 2.205856 5.719963 4.251142 4.020068 5.736738 2.905370 6.670115 6.635703 1.106124 5.981803 6.577206 6.971878 7.308689 2.495945 6.309969 4.434887 3.964997 4.114464 4.985069 5.879336 2.613328 3.635214 7.667639 6.842889 7.667740 6.667270 1.787363 1.792621 0.000000 3.192796 2.819483 4.434186 2.212990 3.235042 3.962344 3.668315 4.938253 2.903521 2.952492 4.613301 1.104554 4.738745 4.702438 6.028240 5.297855 3.091628 2.673463 4.255686 3.868901 4.637127 4.413410 5.590232 5.715476 3.252062 3.913444 3.895792 2.306206 4.615516 4.114846 5.686341 0.000000 4.369785 3.496088 5.645970 2.208250 4.633767 4.415589 4.652152 5.747759 2.793802 3.467624 6.061869 1.106838 5.807162 5.915615 6.988337 6.531055 2.506220 4.302272 5.728124 4.261011 4.711654 5.184017 6.416909 6.394392 2.546329 3.788791 4.139548 3.032645 6.245707 5.495283 7.086610 1.790463 0.000000 3.676256 2.769450 4.589626 2.206917 4.366192 3.254300 4.939547 4.537043 3.539287 4.240375 4.786536 1.105256 6.232810 6.399937 7.435005 5.621218 2.487575 4.046338 5.352035 2.778191 3.771576 5.412396 4.994680 5.365339 3.765399 4.358627 5.181807 3.877685 5.159854 4.044127 5.712747 1.782593 1.789451 0.000000 4.941041 5.508899 6.196381 5.185082 3.571809 7.011124 2.905083 7.368194 4.380946 2.866584 6.498212 5.099866 2.182372 1.106972 3.246512 6.365086 6.206645 3.161805 3.952423 7.431159 7.645707 3.886847 8.243106 7.788553 4.752972 4.999465 2.828304 2.415204 5.860262 6.663522 7.508553 4.286003 5.305864 6.036357 0.000000 4.332039 5.262007 5.259036 5.420957 2.856379 6.623445 2.906639 6.646944 4.992019 3.584244 5.306413 5.366482 2.182918 1.107057 3.248800 5.317806 6.521290 2.367971 2.824462 7.030875 7.428606 3.884393 7.404530 7.126001 5.659027 5.534056 3.956801 3.211682 4.490268 5.620008 6.215753 4.430544 5.888635 6.102354 1.776825 0.000000 5.649474 6.514528 6.639081 6.503877 4.140113 7.944511 3.554148 7.980753 5.683876 4.147073 6.900740 6.615180 2.178874 1.103473 2.630080 6.523961 7.543014 3.944456 4.037630 8.478154 8.616251 4.319353 8.834100 8.287985 6.212490 6.067717 4.036848 3.991724 6.110069 7.305754 7.771425 5.779375 6.961838 7.493423 1.788366 1.787662 0.000000 5.807440 6.687263 6.656889 6.837863 4.496742 8.002418 3.533353 7.855434 5.801018 4.489281 7.333942 7.462360 2.151007 2.752176 1.096827 6.235019 7.731618 4.888590 4.202225 8.792253 8.476221 3.662742 8.805965 7.836005 6.437334 5.733190 4.185261 4.916282 6.726321 7.971045 8.084718 6.879439 7.874731 8.376595 3.524261 3.528210 2.402687 0.000000 4.804497 5.553661 5.622915 5.803100 3.844530 6.739726 2.748728 6.586559 4.776631 3.833122 6.626777 6.757064 2.148052 3.522778 1.096954 5.156325 6.553924 4.599208 3.666820 7.656856 7.057211 2.323520 7.599985 6.390053 5.526441 4.417119 3.651241 4.612868 6.277901 7.295994 7.350736 6.408230 7.239269 7.632232 4.186664 4.188620 3.726192 1.867307 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,12,11,9,8,10,6,5,13,4,3,7,2,1/CRV:1.3,10.3,14.3,15.3/rA:39C3C3CCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s3s6;s4;s7s9;s3;s4;s7;s13;s13;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8161111 0.4200789 0.3326207 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= 9591 NPrTT= 47358 LenC2= 9075 LenP2D= 30011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.757332939783 -584.877453354093 -0.120120414310 -585.130543182969 -0.253089828876 -585.130844651053 -0.000301468085 -585.133275909259 -0.002431258205 -585.133484376226 -0.000208466967 -585.133513720683 -0.000029344458 -585.133944204491 -0.000430483807 -585.133944011805 0.000000192686 -585.133944733435 -0.000000721630 -585.133944932285 -0.000000198850 -585.133944950670 -0.000000018385 -585.133944950931 -0.000000000261 -585.133944951250 -0.000000000320 -585.133944951254 -0.000000000003 -585.133944951 15 5.818159150143e+02 -3.435700224849e+03 1.229045012942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 1.76D+02 5.52D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 2.36D+01 1.47D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 4.97D-02 1.67D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 8.46D-06 2.29D-04. 47 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 5.42D-10 2.20D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.75D-14 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.852 -10.979 157.435 -3.256 3.166 135.061 259.699 -34.367 267.535 -9.606 8.654 241.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2691.800S Tue Aug 1 19:29:54 2017 -9.90374 -9.89783 -9.89667 -9.89271 -9.88874 -9.88575 -9.88480 -9.88458 -9.88445 -9.88412 -9.88362 -9.88173 -9.87894 -9.87602 -9.87576 -0.76829 -0.73956 -0.71472 -0.67878 -0.65657 -0.64919 -0.61284 -0.60706 -0.58025 -0.56839 -0.53998 -0.50004 -0.48963 -0.46066 -0.42612 -0.42206 -0.40966 -0.40454 -0.39559 -0.38748 -0.37325 -0.36292 -0.35856 -0.35051 -0.34561 -0.34121 -0.33881 -0.32973 -0.32161 -0.31784 -0.31007 -0.30106 -0.28929 -0.28552 -0.28053 -0.27614 -0.27004 -0.26734 -0.25442 -0.25032 -0.20802 -0.17942 -0.01348 0.00298 0.07718 0.08480 0.08956 0.10434 0.10709 0.11312 0.11502 0.12322 0.12602 0.12909 0.13071 0.14089 0.14198 0.14845 0.14919 0.15337 0.16109 0.16373 0.16656 0.17444 0.17716 0.18351 0.18942 0.19802 0.20102 0.20354 0.20506 0.20931 0.21352 0.21769 0.22233 0.22882 0.23982 0.24526 0.25433 0.26474 0.26975 0.27311 0.28421 0.28901 0.29221 0.29913 0.30010 0.30833 0.31869 0.32521 0.34068 0.34833 0.34938 0.35561 0.36586 0.37714 0.38206 0.38641 0.40246 0.40883 0.41214 0.42382 0.43388 0.44368 0.45239 0.45895 0.46347 0.47202 0.48098 0.48961 0.49197 0.51575 0.52561 0.52885 0.54542 0.55540 0.56799 0.57803 0.58924 0.59787 0.61698 0.63931 0.67406 0.68881 0.70255 0.71089 0.73506 0.76128 0.80123 0.87043 0.89876 0.90499 0.92214 0.93765 0.96156 0.97910 0.98840 0.99848 1.00655 1.02816 1.04226 1.05345 1.06636 1.07124 1.08092 1.09343 1.11364 1.11536 1.12784 1.13587 1.13755 1.15059 1.15861 1.17784 1.19044 1.20624 1.21432 1.22178 1.25331 1.26040 1.28394 1.32036 1.35254 1.36781 1.41523 1.44651 1.48413 1.52984 22.39875 22.48743 22.57379 22.59145 22.60885 22.62161 22.64178 22.65680 22.67902 22.70141 22.70768 22.71425 22.72439 22.73439 22.81161 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 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 H H H 0.305609 0.220042 -0.251193 -0.157430 -0.634987 -0.586612 -0.144701 -0.470937 -0.444850 -0.463829 -0.735374 -0.753555 0.554882 -0.846874 -0.779672 0.219077 0.193284 0.209442 0.228702 0.220811 0.220409 0.200506 0.206347 0.221774 0.194391 0.204856 0.211980 0.201265 0.220784 0.223287 0.217067 0.221733 0.215128 0.219305 0.235714 0.235653 0.225211 0.216616 0.226140 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 C C C C C C C C C C C C C C C 0.305609 0.220042 -0.032116 0.035854 -0.196844 -0.145392 0.055805 -0.042816 -0.045603 -0.050585 -0.074236 -0.097389 0.554882 -0.150295 -0.336916 0.00000 -1.30674794e-01 1.73123869e-01 1.95264642e-01 1.75852136e+02 -1.09787797e+01 1.57434600e+02 -3.25560905e+00 3.16583433e+00 1.35061010e+02 -9.0868 -0.0005 -0.0003 0.0005 7.9906 16.0655 39.1709 58.3843 69.3142 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7800 57.8143 69.2000 87.7296 107.8606 131.7781 175.5923 197.6047 213.3848 218.2720 232.5662 242.4276 247.7697 301.6505 309.1563 331.3446 365.0474 386.9873 454.2369 469.8962 487.8852 527.1315 536.5146 595.1754 641.0759 682.5459 711.7152 724.7607 766.8673 803.4386 815.7053 853.6064 870.2659 886.7222 914.3237 931.9206 936.6442 954.5713 965.2654 981.7843 995.7583 1006.3367 1020.1320 1025.8826 1046.9438 1053.0224 1062.0558 1092.5816 1098.1541 1109.6957 1119.4807 1150.8836 1167.9857 1170.5942 1195.2276 1215.3916 1230.7948 1243.8283 1271.3537 1279.1820 1287.2438 1297.7793 1303.5518 1308.3153 1311.4800 1319.9407 1326.0181 1345.9172 1361.6946 1370.4096 1378.7630 1386.5200 1394.7174 1429.6039 1456.4000 1458.8299 1461.2221 1467.9084 1469.4181 1471.9244 1473.3562 1477.5006 1478.3309 1479.1246 1489.0190 1659.3353 1681.3464 2938.5750 2945.0475 2948.7431 2961.1736 2963.6003 2967.5880 2969.8442 2971.8247 2976.0168 2981.9708 2995.0945 3005.9702 3009.0988 3014.7092 3028.0130 3044.3722 3058.5481 3065.4873 3065.7403 3068.3960 3079.7350 3081.1062 3082.5725 3183.8519 2.6263 2.7130 2.7877 2.9412 2.4460 2.8532 1.0868 2.2749 1.9643 3.1954 1.0686 1.5245 2.0853 2.7638 2.5578 2.0412 2.5194 2.3031 2.5469 2.5171 2.7579 2.7708 2.5883 2.8425 2.4072 2.5995 1.6206 1.8533 2.0914 2.1326 2.2982 2.3048 2.0325 2.0246 2.0596 1.8335 1.3708 1.5179 1.7056 1.9014 1.6386 2.0069 1.6175 1.7757 1.5699 1.6336 1.9372 1.8445 2.0575 3.0802 1.9837 1.5297 1.8510 1.5463 1.4080 1.4011 1.3854 1.2943 1.5016 1.7500 1.7062 1.3772 1.6227 1.4174 1.3232 1.3427 1.5566 1.5829 1.4774 1.4116 1.2039 1.3655 1.2291 1.1909 1.0833 1.0785 1.0757 1.0649 1.0584 1.0729 1.0560 1.0772 1.0626 1.0596 1.0657 4.9903 7.7793 1.0645 1.0678 1.0715 1.0822 1.0650 1.0352 1.0452 1.0501 1.0458 1.0779 1.0802 1.0958 1.0775 1.0997 1.1010 1.0962 1.1031 1.1003 1.0992 1.1004 1.0987 1.0631 1.0984 1.1137 0.0023 0.0053 0.0079 0.0133 0.0168 0.0292 0.0197 0.0523 0.0527 0.0897 0.0341 0.0528 0.0754 0.1482 0.1440 0.1320 0.1978 0.2032 0.3096 0.3275 0.3868 0.4536 0.4390 0.5932 0.5829 0.7135 0.4837 0.5736 0.7247 0.8111 0.9009 0.9895 0.9070 0.9379 1.0145 0.9382 0.7086 0.8149 0.9363 1.0798 0.9573 1.1975 0.9918 1.1010 1.0138 1.0672 1.2874 1.2973 1.4619 2.2348 1.4647 1.1938 1.4878 1.2484 1.1851 1.2194 1.2365 1.1798 1.4300 1.6871 1.6657 1.3666 1.6246 1.4294 1.3409 1.3783 1.6126 1.6894 1.6141 1.5619 1.3484 1.5467 1.4087 1.4340 1.3539 1.3523 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