Gaussian 09 GINC-KIMIK2031 CBGUSER 000144428 EM64L-G09RevD.01 19-Jul-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 206.1778999999999 0 1 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31082.inp" -scrdir="/scratch/" chk=000144428.chk nprocshared=4 mem=7GB #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 000144428 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 16 17 17 17 8 9 4 6 18 19 5 7 20 21 8 22 23 9 24 25 11 12 13 14 15 16 15 16 17 13 26 14 27 28 29 30 31 32 33 34 1.3602 1.3603 1.5631 1.5181 1.0973 1.0964 1.5632 1.5182 1.0964 1.0973 1.5201 1.0983 1.0967 1.5202 1.0966 1.0982 1.402 1.4022 1.402 1.4022 1.3857 1.3857 1.3958 1.3959 1.4923 1.3892 1.0873 1.3934 1.0873 1.0873 1.0872 1.0854 1.0853 1.0952 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 6 6 18 5 5 5 7 7 20 2 2 2 8 8 22 3 3 3 9 9 24 2 2 11 3 3 13 1 1 4 1 1 5 15 15 16 6 6 13 6 6 14 7 7 11 7 7 12 8 8 10 9 9 10 10 10 10 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 12 12 13 14 14 4 15 15 5 16 16 16 17 17 13 26 26 14 27 27 11 28 28 12 29 29 10 30 30 10 31 31 32 33 34 33 34 34 119.3698 111.6011 109.2607 109.7746 109.6154 109.9287 106.5268 111.5975 109.7714 109.2651 109.9251 109.6173 106.5314 115.0261 108.6288 109.4157 107.4422 110.0276 105.879 115.023 109.4185 108.6313 110.0234 107.4327 105.8919 118.0355 119.3484 119.7929 118.0274 119.3488 119.8006 116.0269 121.6561 121.7721 116.0296 121.6587 121.7683 120.5854 119.6389 119.6921 119.0135 120.7121 118.6484 118.9114 120.5057 118.8912 119.0061 120.7085 118.6547 118.9033 120.5128 118.8966 118.1005 120.8753 120.9684 118.0942 120.8843 120.9657 111.0914 110.1104 111.0803 108.7256 107.0027 108.7319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 6 6 6 18 18 18 19 19 19 4 4 18 18 19 19 7 7 7 20 20 20 21 21 21 5 5 20 20 21 21 2 2 22 22 23 23 3 3 24 24 25 25 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 1 1 4 4 1 1 5 5 16 16 17 17 15 15 17 17 15 15 15 16 16 16 6 6 26 26 6 6 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 14 14 14 14 4 15 5 16 8 22 23 8 22 23 8 22 23 11 12 11 12 11 12 9 24 25 9 24 25 9 24 25 13 14 13 14 13 14 1 15 1 15 1 15 1 16 1 16 1 16 13 26 13 26 14 27 14 27 11 28 11 28 12 29 12 29 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 32 33 34 32 33 34 7 28 7 28 7 29 7 29 163.7482 -7.9261 -163.7589 7.927 41.9769 -78.452 166.4 -79.4108 160.1604 45.0123 164.1123 43.6834 -71.4647 -95.4614 65.4871 25.7202 -173.3313 142.492 -56.5595 -41.9826 -166.4 78.4338 -164.1088 71.4738 -43.6924 79.408 -45.0094 -160.1757 95.4724 -65.4779 -142.49 56.5598 -25.7137 173.3361 -83.5884 88.0754 37.4898 -150.8464 152.3105 -36.0257 83.5983 -88.0777 -152.3027 36.0213 -37.474 150.85 143.5209 -21.7496 -17.3403 177.3892 -143.2743 21.7441 17.3358 -177.6458 -143.4996 21.7508 17.3618 -177.3877 143.2778 -21.7603 -17.331 177.631 2.5486 179.8594 -168.6477 8.6631 -2.5503 -179.86 168.6588 -8.6508 2.9131 -174.395 179.5792 2.2711 -2.9123 174.3951 -179.5766 -2.2692 151.2888 -88.2037 32.3046 -32.0151 88.4925 -150.9992 -0.0159 -165.5712 165.5604 0.0051 -0.0098 165.2725 -165.2726 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8863 LenP2D= 30151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00538 0.00868 0.00962 0.01499 0.01645 0.01711 0.01815 0.01979 0.02028 0.02131 0.02132 0.02158 0.02160 0.02186 0.02189 0.02211 0.02248 0.02281 0.02500 0.03264 0.04119 0.04958 0.05358 0.05457 0.05471 0.06263 0.06288 0.07120 0.07297 0.07303 0.08155 0.08253 0.08525 0.08964 0.09266 0.10187 0.10443 0.12892 0.14861 0.15563 0.15622 0.15690 0.15834 0.15930 0.15993 0.16000 0.16000 0.16116 0.16280 0.19886 0.21697 0.21947 0.22595 0.23024 0.23180 0.23882 0.24113 0.24816 0.24963 0.25874 0.26400 0.29169 0.30044 0.30482 0.31812 0.33714 0.33872 0.33905 0.33980 0.33986 0.34054 0.34086 0.34094 0.34203 0.34212 0.34237 0.34609 0.35081 0.35124 0.35130 0.35135 0.35316 0.35357 0.40470 0.41003 0.43227 0.43650 0.44034 0.44804 0.45610 0.46413 0.46801 0.48489 0.50715 0.51874 RFO step: Lambda=-6.43552812D-07. 1 2 0.00070856 0.00000042 0.00000061 0.00000054 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 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 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 2.59073 2.59069 3.01149 2.87490 2.09082 2.09118 3.01149 2.87490 2.09118 2.09082 2.88755 2.08655 2.09037 2.88755 2.09037 2.08655 2.68170 2.67900 2.68170 2.67899 2.67784 2.67789 2.68087 2.68083 2.86783 2.66673 2.07326 2.66893 2.07342 2.07325 2.07342 2.07234 2.07234 2.08612 2.09300 2.08614 2.07820 1.89014 1.90411 1.88192 1.93030 1.97415 1.88177 1.89014 1.88192 1.90411 1.97415 1.93030 1.88177 1.97005 1.88501 1.89544 1.87812 1.93909 1.89400 1.97005 1.89544 1.88501 1.93909 1.87812 1.89400 2.07395 2.10512 2.05530 2.07396 2.10512 2.05530 2.02058 2.12028 2.13887 2.02059 2.12028 2.13886 2.05117 2.11539 2.11546 2.09755 2.08674 2.08581 2.09766 2.08864 2.08145 2.09755 2.08673 2.08581 2.09766 2.08864 2.08145 2.09324 2.09279 2.09714 2.09324 2.09278 2.09714 1.94593 1.93532 1.94590 1.87197 1.88951 1.87189 2.91354 -0.14100 -2.91353 0.14102 0.69622 -1.37790 2.85453 -1.40582 2.80324 0.75249 2.83816 0.76403 -1.28673 -1.56172 1.24202 0.52393 -2.95552 2.63666 -0.84279 -0.69621 -2.85452 1.37792 -2.83814 1.28674 -0.76401 1.40583 -0.75247 -2.80322 1.56173 -1.24202 -2.63665 0.84279 -0.52392 2.95552 -1.52908 1.52444 0.54905 -2.68061 2.62010 -0.60956 1.52906 -1.52446 -2.62012 0.60954 -0.54907 2.68059 2.54213 -0.42548 -0.27124 3.04435 -2.53598 0.41644 0.27126 -3.05951 -2.54213 0.42548 0.27124 -3.04434 2.53600 -0.41643 -0.27126 3.05950 0.04253 -3.10633 -3.00604 0.12828 -0.04257 3.10630 3.00601 -0.12830 0.05552 -3.07879 -3.13711 0.01177 -0.05550 3.07880 3.13713 -0.01175 2.65676 -1.54183 0.54264 -0.53775 1.54685 -2.65187 -0.00001 -2.96770 2.96769 -0.00001 0.00000 2.95320 -2.95320 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00002 -0.00015 -0.00001 0.00006 -0.00015 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00010 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00009 0.00009 0.00003 0.00000 0.00003 -0.00005 -0.00009 0.00003 0.00009 0.00003 0.00000 -0.00005 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00009 -0.00004 -0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00006 -0.00003 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00005 0.00006 0.00003 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00016 -0.00016 -0.00056 0.00021 0.00014 0.00000 -0.00056 0.00021 0.00000 0.00014 0.00011 0.00000 0.00013 0.00011 0.00013 0.00000 -0.00016 0.00007 -0.00016 0.00007 -0.00004 -0.00004 -0.00002 -0.00002 -0.00017 -0.00001 0.00003 -0.00016 0.00003 0.00003 0.00003 0.00006 0.00006 0.00005 0.00001 0.00005 0.00012 0.00002 0.00005 0.00049 -0.00043 0.00004 -0.00015 0.00002 0.00049 0.00006 0.00004 -0.00043 -0.00015 -0.00022 0.00049 0.00042 -0.00041 -0.00015 -0.00012 -0.00022 0.00042 0.00049 -0.00015 -0.00041 -0.00012 -0.00020 0.00001 0.00010 -0.00020 0.00001 0.00010 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00012 -0.00006 -0.00006 0.00000 0.00026 -0.00018 -0.00002 0.00018 -0.00009 0.00000 0.00026 -0.00018 -0.00002 0.00018 -0.00009 -0.00011 0.00009 0.00002 -0.00011 0.00009 0.00002 -0.00014 -0.00011 -0.00014 0.00011 0.00019 0.00011 0.00028 0.00025 -0.00028 -0.00025 -0.00022 0.00010 -0.00026 0.00026 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-0.00016 -0.00006 0.00020 -0.00010 -0.00006 0.00028 -0.00024 -0.00006 0.00020 -0.00010 -0.00006 0.00028 -0.00024 -0.00026 0.00023 0.00004 -0.00026 0.00023 0.00003 -0.00011 -0.00015 -0.00011 0.00033 -0.00025 0.00033 0.00096 -0.00005 -0.00097 0.00005 -0.00077 -0.00096 -0.00082 -0.00010 -0.00029 -0.00015 -0.00010 -0.00028 -0.00014 0.00150 0.00088 0.00107 0.00044 0.00032 -0.00030 0.00077 0.00082 0.00096 0.00009 0.00014 0.00028 0.00010 0.00015 0.00029 -0.00150 -0.00088 -0.00032 0.00030 -0.00107 -0.00044 0.00041 0.00145 0.00103 0.00206 0.00024 0.00127 -0.00041 -0.00144 -0.00023 -0.00127 -0.00103 -0.00206 0.00005 -0.00021 0.00077 0.00051 -0.00007 -0.00027 -0.00078 -0.00098 -0.00006 0.00022 -0.00078 -0.00051 0.00006 0.00027 0.00077 0.00098 0.00010 0.00052 -0.00098 -0.00056 -0.00010 -0.00052 0.00098 0.00056 -0.00013 -0.00055 0.00028 -0.00014 0.00013 0.00055 -0.00028 0.00014 -0.00048 -0.00024 0.00000 -0.00004 0.00019 0.00043 0.00001 -0.00029 0.00030 0.00000 0.00000 -0.00014 0.00015 0.00000 2.59069 2.59065 3.01136 2.87486 2.09088 2.09117 3.01136 2.87486 2.09117 2.09088 2.88714 2.08653 2.09052 2.88714 2.09053 2.08653 2.68160 2.67895 2.68160 2.67895 2.67783 2.67787 2.68080 2.68076 2.86763 2.66675 2.07330 2.66892 2.07343 2.07330 2.07343 2.07236 2.07235 2.08621 2.09292 2.08624 2.07815 1.89029 1.90395 1.88274 1.92975 1.97423 1.88146 1.89029 1.88274 1.90395 1.97423 1.92975 1.88145 1.96968 1.88571 1.89581 1.87808 1.93904 1.89339 1.96968 1.89581 1.88571 1.93904 1.87808 1.89339 2.07375 2.10481 2.05561 2.07375 2.10481 2.05561 2.02058 2.12039 2.13883 2.02059 2.12039 2.13883 2.05151 2.11523 2.11531 2.09750 2.08693 2.08570 2.09760 2.08892 2.08121 2.09750 2.08693 2.08571 2.09760 2.08892 2.08121 2.09298 2.09301 2.09717 2.09298 2.09301 2.09718 1.94582 1.93517 1.94578 1.87230 1.88927 1.87222 2.91450 -0.14105 -2.91449 0.14107 0.69545 -1.37886 2.85371 -1.40592 2.80295 0.75234 2.83806 0.76374 -1.28687 -1.56022 1.24289 0.52499 -2.95508 2.63697 -0.84310 -0.69544 -2.85370 1.37887 -2.83805 1.28688 -0.76373 1.40593 -0.75233 -2.80294 1.56023 -1.24289 -2.63697 0.84309 -0.52499 2.95507 -1.52866 1.52589 0.55008 -2.67855 2.62034 -0.60830 1.52865 -1.52590 -2.62035 0.60828 -0.55010 2.67853 2.54218 -0.42569 -0.27047 3.04485 -2.53605 0.41617 0.27048 -3.06048 -2.54219 0.42569 0.27046 -3.04484 2.53606 -0.41617 -0.27048 3.06048 0.04263 -3.10581 -3.00702 0.12772 -0.04267 3.10578 3.00700 -0.12774 0.05539 -3.07934 -3.13684 0.01162 -0.05537 3.07935 3.13685 -0.01161 2.65629 -1.54207 0.54264 -0.53779 1.54704 -2.65144 0.00000 -2.96800 2.96799 -0.00001 0.00000 2.95306 -2.95305 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000037 0.002745 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.660696e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 16 17 17 17 8 9 4 6 18 19 5 7 20 21 8 22 23 9 24 25 11 12 13 14 15 16 15 16 17 13 26 14 27 28 29 30 31 32 33 34 1.371 1.3709 1.5936 1.5213 1.1064 1.1066 1.5936 1.5213 1.1066 1.1064 1.528 1.1042 1.1062 1.528 1.1062 1.1042 1.4191 1.4177 1.4191 1.4177 1.4171 1.4171 1.4187 1.4186 1.5176 1.4112 1.0971 1.4123 1.0972 1.0971 1.0972 1.0966 1.0966 1.1039 1.1076 1.1039 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 8 4 4 4 6 6 18 5 5 5 7 7 20 2 2 2 8 8 22 3 3 3 9 9 24 2 2 11 3 3 13 1 1 4 1 1 5 15 15 16 6 6 13 6 6 14 7 7 11 7 7 12 8 8 10 9 9 10 10 10 10 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 12 12 13 14 14 4 15 15 5 16 16 16 17 17 13 26 26 14 27 27 11 28 28 12 29 29 10 30 30 10 31 31 32 33 34 33 34 34 119.0719 108.297 109.0975 107.8262 110.5978 113.1106 107.8175 108.297 107.8259 109.0976 113.1106 110.598 107.8174 112.8758 108.0031 108.6008 107.6082 111.1015 108.5185 112.8758 108.6009 108.0032 111.1014 107.6083 108.5182 118.8288 120.6145 117.7599 118.8289 120.6146 117.7599 115.7708 121.4832 122.5481 115.7713 121.483 122.5478 117.5235 121.2031 121.2072 120.1808 119.5611 119.5078 120.1873 119.6703 119.2585 120.1809 119.5611 119.5078 120.1873 119.6705 119.2585 119.9335 119.9079 120.1572 119.9336 119.9076 120.1575 111.4936 110.8858 111.4916 107.256 108.2612 107.2512 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 9 9 8 8 6 6 6 18 18 18 19 19 19 4 4 18 18 19 19 7 7 7 20 20 20 21 21 21 5 5 20 20 21 21 2 2 22 22 23 23 3 3 24 24 25 25 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 1 1 4 4 1 1 5 5 16 16 17 17 15 15 17 17 15 15 15 16 16 16 6 6 26 26 6 6 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 8 8 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 14 14 14 4 15 5 16 8 22 23 8 22 23 8 22 23 11 12 11 12 11 12 9 24 25 9 24 25 9 24 25 13 14 13 14 13 14 1 15 1 15 1 15 1 16 1 16 1 16 13 26 13 26 14 27 14 27 11 28 11 28 12 29 12 29 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 32 33 34 32 33 34 7 28 7 28 7 29 7 166.9334 -8.0788 -166.9327 8.0799 39.8907 -78.9481 163.5524 -80.5473 160.6139 43.1144 162.6143 43.7755 -73.724 -89.4799 71.1622 30.0189 -169.339 151.0693 -48.2886 -39.8902 -163.5519 78.9488 -162.6137 73.7246 -43.7747 80.5482 -43.1135 -160.6128 89.4804 -71.1623 -151.0691 48.2882 -30.0187 169.3387 -87.6096 87.3441 31.4584 -153.5879 150.1208 -34.9255 87.6088 -87.3454 -150.1216 34.9243 -31.4595 153.5864 145.6532 -24.378 -15.5406 174.4282 -145.3012 23.86 15.5419 -175.2968 -145.6533 24.3779 15.541 -174.4277 145.3019 -23.8599 -15.5418 175.2964 2.4368 -177.9797 -172.2336 7.35 -2.4391 177.9778 172.2318 -7.3513 3.181 -176.4015 -179.7433 0.6742 -3.1799 176.4022 179.7445 -0.6734 152.2212 -88.3401 31.0912 -30.8109 88.6277 -151.941 -0.0003 -170.0369 170.0362 -0.0004 -0.0002 169.2061 -169.2059 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 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 1 N 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 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 1.15971 0.83028 0.88356 0.75701 1.06753 0.93093 0.94693 0.30667 -0.16725 0.28511 1.17428 0.81418 0.72565 0.67768 0.88018 0.89420 0.89802 0.16923 0.15517 0.18733 1.17428 0.81418 0.72565 0.67772 0.88016 0.89417 0.89801 0.16926 0.15514 0.18734 1.17426 0.81414 0.72496 0.67324 0.88475 0.89292 0.90141 0.14925 0.13070 0.17151 1.17426 0.81414 0.72497 0.67325 0.88472 0.89297 0.90142 0.14919 0.13074 0.17150 1.17436 0.81395 0.75420 0.39617 0.81698 0.89057 0.88662 0.06880 -0.10808 -0.15123 1.17436 0.81395 0.75420 0.39618 0.81693 0.89059 0.88663 0.06896 -0.10815 -0.15131 1.17441 0.81391 0.77011 0.35971 0.87980 0.88721 0.79694 0.10807 -0.10128 0.16082 1.17441 0.81391 0.77011 0.35974 0.87980 0.88718 0.79693 0.10803 -0.10125 0.16085 1.17440 0.81398 0.76353 0.32803 0.86520 0.93677 0.78949 -0.04368 -0.21298 0.10829 1.17437 0.81400 0.75296 0.52518 0.80336 0.92508 0.90164 0.22765 0.12254 0.15522 1.17436 0.81400 0.75332 0.53764 0.82067 0.92307 0.88279 0.19819 0.09774 0.16381 1.17437 0.81400 0.75295 0.52523 0.80332 0.92511 0.90165 0.22760 0.12260 0.15518 1.17436 0.81400 0.75333 0.53757 0.82068 0.92308 0.88282 0.19825 0.09772 0.16386 1.17429 0.81393 0.74744 0.55310 0.89550 0.93544 0.82937 0.15687 0.19625 0.20485 1.17429 0.81393 0.74745 0.55307 0.89547 0.93543 0.82936 0.15697 0.19651 0.20499 1.17415 0.81428 0.72509 0.72123 0.89672 0.94055 0.91961 0.17890 0.24422 0.20701 0.51909 0.26919 0.51756 0.26168 0.51755 0.26172 0.51911 0.26915 0.51406 0.25797 0.51781 0.27330 0.51784 0.27325 0.51409 0.25793 0.52092 0.24850 0.52078 0.24815 0.52090 0.24854 0.52080 0.24802 0.51980 0.22743 0.51982 0.22734 0.51364 0.25684 0.51130 0.25023 0.51359 0.25685 -2.5829 0.0001 -0.7238 2.6824 -100.0861 -90.4296 -100.9992 0.0055 8.7713 -0.0025 -2.9145 6.7420 -3.8275 0.0055 8.7713 -0.0025 -23.9051 0.0073 -2.9277 -1.5190 -0.0026 9.9208 4.6572 -0.0026 5.5527 -0.0002 -2271.7877 -1582.0432 -630.7601 0.0626 35.5822 -0.0480 -0.0228 -18.9643 0.0194 -622.1566 -492.8003 -370.0096 -0.0234 4.4847 0.0126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325062 0.000000 3.325049 5.478065 0.000000 2.456815 1.593614 5.404232 0.000000 2.456809 5.404241 1.593611 4.867808 0.000000 2.994779 1.521329 4.226267 2.525134 4.493473 0.000000 2.994765 4.226263 1.521329 4.493461 2.525132 2.838022 0.000000 1.370955 2.601474 4.440082 1.528025 3.720122 2.837473 3.841679 0.000000 1.370936 4.440084 2.601473 3.720113 1.528026 3.841687 2.837469 2.363366 0.000000 2.842032 4.633912 4.633900 3.872152 3.872147 4.564863 4.564853 2.454974 2.454976 0.000000 3.196593 2.531858 3.760428 3.335072 4.241707 1.419095 2.453320 3.063337 3.566400 3.976722 0.000000 3.079526 2.553602 3.775948 3.180098 4.121658 1.417664 2.453165 3.456877 3.909969 5.311585 2.428511 0.000000 3.196589 3.760427 2.531858 4.241700 3.335076 2.453320 1.419095 3.566393 3.063345 3.976720 1.411175 2.809042 0.000000 3.079518 3.775945 2.553603 4.121648 3.180099 2.453166 1.417663 3.909967 3.456870 5.311580 2.809043 1.412339 2.428510 0.000000 2.432431 3.447847 5.017675 2.583175 4.299048 3.743210 4.571262 1.417054 2.782346 1.418655 3.505425 4.622125 3.963764 4.978981 0.000000 2.432433 5.017693 3.447870 4.299049 2.583192 4.571292 3.743235 2.782345 1.417077 1.418634 3.963794 4.979008 3.505459 4.622148 2.425934 0.000000 4.359396 5.811051 5.811093 5.139041 5.139088 5.827061 5.827080 3.854952 3.854990 1.517588 5.061300 6.706588 5.061314 6.706594 2.558596 2.558629 0.000000 3.982811 1.106415 6.062706 2.217547 6.040821 2.173231 4.809483 3.015318 4.941824 4.606765 2.668663 3.460489 4.034233 4.597369 3.417598 5.235976 5.553801 0.000000 4.133553 1.106604 6.239664 2.200886 6.192900 2.204676 4.939272 3.507871 5.345431 5.687372 3.430126 2.835789 4.634623 4.214697 4.449518 6.041323 6.872494 1.788296 0.000000 4.133539 6.239663 1.106604 6.192890 2.200880 4.939274 2.204676 5.345429 3.507866 5.687360 4.634624 4.214698 3.430126 2.835788 6.041304 4.449538 6.872538 6.917150 6.883603 0.000000 3.982801 6.062710 1.106415 6.040817 2.217545 4.809489 2.173234 4.941824 3.015325 4.606756 4.034237 4.597373 2.668667 3.460491 5.235962 3.417627 5.553857 6.486282 6.917155 1.788295 0.000000 2.541131 2.201460 5.447803 1.104152 4.825456 2.903028 4.614361 2.138872 3.909974 4.580382 3.951298 3.059056 4.691442 3.969880 3.416691 4.761368 5.944389 3.089125 2.405076 6.081762 6.240602 0.000000 3.340791 2.210840 6.424958 1.106176 5.793259 3.459226 5.551573 2.185303 4.525044 4.175746 4.175197 4.232216 5.177556 5.224383 2.774764 4.880111 5.233682 2.433283 2.609998 7.248567 7.000788 1.794053 0.000000 3.340783 6.424965 2.210839 5.793258 1.106177 5.551583 3.459225 4.525050 2.185303 4.175732 5.177559 5.224393 4.175198 4.232219 4.880111 2.774767 5.233737 7.000789 7.248576 2.609997 2.433278 5.773454 6.643280 0.000000 2.541139 5.447827 2.201459 4.825471 1.104153 4.614388 2.903035 3.910000 2.138873 4.580386 4.691461 3.969905 3.951312 3.059068 4.761379 3.416707 5.944433 6.240622 6.081787 2.405066 3.089124 4.533035 5.773467 1.794052 0.000000 3.821421 2.761764 4.612840 3.606426 5.013640 2.180302 3.438876 3.344373 4.132099 3.870452 1.097119 3.425696 2.172607 3.905745 3.386191 4.184708 4.691859 2.436965 3.708321 5.559235 4.701296 4.441600 4.210921 5.855462 5.569916 0.000000 3.634836 2.797002 4.629845 3.339943 4.821938 2.180269 3.435936 3.962000 4.644356 6.085157 3.427208 1.097206 3.905421 2.171019 5.253330 5.798778 7.515888 3.823095 2.666833 4.921057 5.543788 2.915413 4.305011 5.919530 4.445641 4.338818 0.000000 3.821420 4.612842 2.761764 5.013637 3.606432 3.438877 2.180301 4.132095 3.344388 3.870454 2.172607 3.905744 1.097119 3.425694 4.184686 3.386232 4.691891 4.701294 5.559236 3.708319 2.436968 5.569900 5.855465 4.210921 4.441612 2.491931 5.001743 0.000000 3.634830 4.629842 2.797005 4.821930 3.339946 3.435937 2.180270 4.644359 3.961994 6.085153 3.905423 2.171019 3.427208 1.097206 5.798757 5.253353 7.515903 5.543784 4.921055 2.666836 3.823099 4.445618 5.919519 4.305019 2.915425 5.001745 2.484859 4.338818 0.000000 3.416629 3.565825 6.045023 2.809879 5.391504 4.196547 5.473128 2.181816 3.878142 2.185939 4.008876 5.255053 4.712652 5.810216 1.096636 3.428464 2.777947 3.252672 4.490759 7.078671 6.228356 3.777994 2.596386 5.969640 5.830102 3.637349 5.811768 4.906035 6.677178 0.000000 3.416623 6.045048 3.565862 5.391503 2.809890 5.473168 4.196588 3.878139 2.181830 2.185920 4.712699 5.810251 4.008932 5.255084 3.428466 1.096633 2.778013 6.228379 7.078694 4.490790 3.252723 5.830085 5.969638 2.596378 3.777996 4.906077 6.677203 3.637420 5.811797 4.349567 0.000000 4.867076 6.750128 5.979169 5.989958 5.211443 6.656914 6.263405 4.603336 4.117877 2.179307 5.863187 7.402336 5.643483 7.229411 3.434058 2.728862 1.103926 6.578358 7.812020 6.978246 5.626269 6.692053 6.132576 5.070234 6.054992 5.593448 8.223350 5.179048 7.948079 3.781287 2.550676 0.000000 4.878402 5.925906 5.928348 5.541819 5.544144 5.836236 5.837518 4.350346 4.351794 2.174449 4.869113 6.821324 4.869881 6.821870 3.078836 3.080919 1.107566 5.530075 7.010277 7.012871 5.533177 6.437751 5.678258 5.681346 6.439622 4.335805 7.712359 4.337331 7.713211 3.186532 3.190157 1.780658 0.000000 4.866960 5.981462 6.750280 5.212652 5.989138 6.265597 6.657983 4.118497 4.602723 2.179294 5.646070 7.230923 5.865122 7.403366 2.729916 3.433234 1.103940 5.629266 6.980464 7.811961 6.578647 6.055588 5.071509 6.131120 6.691042 5.182355 7.949400 5.595494 8.223929 2.552759 3.780006 1.789155 1.780615 0.000000 0.6822877 0.5342977 0.3823209 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8845 LenP2D= 30103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.394456553471 -673.499884390726 -0.105427837256 -673.684191034000 -0.184306643274 -673.681269699546 0.002921334455 -673.691627247315 -0.010357547770 -673.692625919774 -0.000998672459 -673.692682644681 -0.000056724907 -673.692685119306 -0.000002474625 -673.692686729733 -0.000001610427 -673.692687439858 -0.000000710125 -673.692687279315 0.000000160543 -673.692687657016 -0.000000377701 -673.692687664008 -0.000000006992 -673.692687664795 -0.000000000787 -673.692687664995 -0.000000000200 -673.692687664979 0.000000000016 -673.692687665 16 6.710149664872e+02 -3.977889558121e+03 1.426686405576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01619483e+00 5.77589216e-05 -2.84765565e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010454076 0.000028166 0.005634310 0.008053405 -0.002518799 -0.007652050 0.008073362 0.002501401 -0.007566250 -0.001206614 0.000493706 0.013054937 -0.001177493 -0.000555382 0.012950105 -0.006469113 -0.018729501 0.001897707 -0.006475120 0.018799602 0.001901215 0.021896062 -0.007528272 0.004937784 0.021888549 0.007514252 0.004949138 -0.019478064 0.000029381 -0.009023794 -0.003270213 -0.007110144 -0.002142318 0.002454545 -0.003865039 0.002420509 -0.003293104 0.007096009 -0.002120732 0.002447410 0.003813228 0.002342148 -0.005192589 -0.002723045 -0.004633687 -0.005268605 0.002593054 -0.004682694 -0.009260601 0.000049449 -0.000024906 -0.003258525 -0.002369123 -0.005099188 0.001196298 -0.007199665 0.006302597 0.001179355 0.007190998 0.006293046 -0.003271553 0.002382713 -0.005113677 0.003753808 0.001944352 0.003617973 -0.003408887 -0.006363294 -0.002393228 -0.003419957 0.006405421 -0.002383306 0.003781260 -0.001930011 0.003661443 -0.001258096 -0.005536855 -0.004559870 0.003163783 -0.004552782 0.003585366 -0.001242786 0.005516574 -0.004547698 0.003173791 0.004573793 0.003629247 -0.003474531 -0.005575991 -0.001693560 -0.003480349 0.005619744 -0.001703973 -0.003091054 0.005446108 -0.001807734 -0.001438666 -0.000027700 -0.008230026 -0.003079785 -0.005412347 -0.001798833 0.021896062 0.006560027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.705902357466 -673.705976645931 -0.000074288465 -673.705976581906 0.000000064025 -673.705881365260 0.000095216646 -673.705881826694 -0.000000461433 -673.705881172128 0.000000654565 -673.705882610605 -0.000001438477 -673.705882628130 -0.000000017525 -673.705882628880 -0.000000000750 -673.705882629007 -0.000000000126 -673.705882629012 -0.000000000005 -673.705882629 11 6.701158741645e+02 -3.966246144552e+03 1.421444739400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.977268 -9.934962 -9.934956 -9.926017 -9.902428 -9.902414 -9.900165 -9.900161 -9.898755 -9.897827 -9.897806 -9.896385 -9.896379 -9.889908 -9.889800 -9.889591 -9.889491 -0.853763 -0.769327 -0.737962 -0.736618 -0.686012 -0.684249 -0.659973 -0.639645 -0.622462 -0.588863 -0.570460 -0.534582 -0.518241 -0.509329 -0.499569 -0.444480 -0.439758 -0.429321 -0.417189 -0.399066 -0.394058 -0.380530 -0.377628 -0.372120 -0.369941 -0.358841 -0.354481 -0.353557 -0.344873 -0.332967 -0.328656 -0.315439 -0.302300 -0.294709 -0.294007 -0.290421 -0.277469 -0.268598 -0.234001 -0.217576 -0.212449 -0.187952 -0.181714 -0.051697 -0.040752 -0.027100 -0.024503 0.074773 0.077771 0.090233 0.091494 0.100351 0.101819 0.117826 0.122706 0.125532 0.136458 0.139506 0.146284 0.153260 0.153391 0.158072 0.162593 0.165318 0.169146 0.173476 0.184194 0.196749 0.198982 0.201388 0.214985 0.218366 0.220868 0.231156 0.233385 0.239571 0.252244 0.257388 0.258210 0.264665 0.280896 0.286868 0.293445 0.301318 0.304217 0.312456 0.316226 0.319388 0.324485 0.333356 0.345495 0.354623 0.361901 0.369732 0.373590 0.384805 0.389591 0.389895 0.397590 0.397723 0.401934 0.414803 0.424840 0.436077 0.436308 0.444789 0.457292 0.463184 0.464968 0.471979 0.486044 0.499457 0.524942 0.535716 0.538899 0.562020 0.570644 0.573549 0.583275 0.592952 0.610112 0.614141 0.618793 0.638448 0.654579 0.669231 0.669811 0.683956 0.710350 0.712274 0.746441 0.769580 0.795501 0.818908 0.825961 0.852017 0.863331 0.879531 0.891795 0.936079 0.945882 0.960157 0.986864 0.995215 0.995668 1.026191 1.041553 1.046940 1.065673 1.069601 1.082469 1.093505 1.105810 1.120179 1.142286 1.145695 1.163579 1.173376 1.189362 1.198311 1.244252 1.253816 1.272562 1.306780 1.360239 1.366244 1.411157 1.437091 1.526181 1.527258 22.316793 22.421364 22.504825 22.547552 22.586396 22.588194 22.620316 22.636589 22.649159 22.661655 22.674666 22.683566 22.695326 22.727697 22.764531 22.803052 31.588837 22.044807 15.955203 15.955905 15.956494 15.952837 15.954118 15.958001 15.958409 15.955914 15.954174 15.956449 15.956892 15.957525 15.953939 15.954995 15.954941 15.955144 1.778725 1.469325 1.617380 1.429529 1.629809 1.425887 1.590682 1.491996 1.576633 1.464528 1.525288 1.396104 1.524334 1.563138 1.342268 1.262877 1.063530 1.142208 1.119731 1.260066 1.064126 1.107986 1.075719 1.247440 1.162071 1.196028 1.193542 1.177791 1.196543 1.400544 1.276752 1.225640 1.221905 1.196772 1.483210 1.222326 1.332277 1.333404 1.369152 1.238096 1.203052 1.278020 1.845757 1.604282 1.459651 1.496458 1.372265 1.626435 1.624632 1.056039 1.074879 1.121314 1.151056 1.162025 1.084580 1.097944 1.177523 1.252448 1.084972 1.148453 1.158061 1.215614 1.287808 0.955379 1.192016 1.275370 1.395427 1.353835 1.233574 1.330658 1.423219 1.425077 1.470890 1.057595 1.118628 1.603550 1.455474 1.154632 1.167909 1.213222 1.122251 1.246489 1.332342 1.376812 1.148166 1.485127 1.614276 1.468797 1.399572 1.261398 1.770708 1.529456 2.435561 1.890385 1.993018 1.950855 2.130416 1.755053 1.808551 1.962748 2.260693 2.015778 2.317272 2.783617 1.638660 1.606359 2.007714 2.335089 2.018425 2.291827 1.976392 2.002686 1.828369 2.106565 2.043447 1.927978 2.272853 2.287069 2.163090 2.922970 2.711520 2.405918 2.998901 2.208832 1.865537 2.358782 1.749204 2.453625 2.055123 2.437284 2.112054 2.173664 2.287946 2.207043 2.235200 2.442733 2.836676 2.838556 2.881404 2.894837 2.956363 2.914882 2.955928 2.922377 3.006735 2.975904 3.070235 2.938426 3.022242 2.814474 2.815464 2.713051 2.720592 2.754096 2.715836 2.730573 2.724376 2.750931 2.577848 2.876672 2.613355 2.842711 2.574590 2.750880 2.720542 2.735574 3.007031 2.812622 4.077899 2.989923 57.411969 57.405566 57.420895 57.414542 57.408510 57.408559 57.403725 57.394916 57.403132 57.381321 57.381938 57.384841 57.396365 57.393045 57.385469 57.385534 80.069095 6.701158741645D+02 PT1771.600S 2017-07-19T02:26:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.000465 -0.575923 -0.575909 -0.517154 -0.517138 0.457668 0.457650 0.150290 0.150281 0.476974 -0.401986 -0.365595 -0.402000 -0.365680 -0.507033 -0.507472 -0.821762 0.211716 0.220765 0.220736 0.211735 0.227968 0.208890 0.208908 0.227984 0.230585 0.231074 0.230555 0.231171 0.252776 0.252839 0.229523 0.238473 0.229555 0.00000 -9.90241 -9.90016 -9.90016 -9.89875 -9.89783 -9.89781 -9.89639 -9.89638 -9.88991 -9.88980 -9.88959 -9.88949 -0.85376 -0.76933 -0.73796 -0.73662 -0.68601 -0.68425 -0.65997 -0.63965 -0.62246 -0.58886 -0.57046 -0.53458 -0.51824 -0.50933 -0.49957 -0.44448 -0.43976 -0.42932 -0.41719 -0.39907 -0.39406 -0.38053 -0.37763 -0.37212 -0.36994 -0.35884 -0.35448 -0.35356 -0.34487 -0.33297 -0.32866 -0.31544 -0.30230 -0.29471 -0.29401 -0.29042 -0.27747 -0.26860 -0.23400 -0.21758 -0.21245 -0.18795 -0.18171 -0.05170 -0.04075 -0.02710 -0.02450 0.07477 0.07777 0.09023 0.09149 0.10035 0.10182 0.11783 0.12271 0.12553 0.13646 0.13951 0.14628 0.15326 0.15339 0.15807 0.16259 0.16532 0.16915 0.17348 0.18419 0.19675 0.19898 0.20139 0.21499 0.21837 0.22087 0.23116 0.23338 0.23957 0.25224 0.25739 0.25821 0.26466 0.28090 0.28687 0.29344 0.30132 0.30422 0.31246 0.31623 0.31939 0.32449 0.33336 0.34550 0.35462 0.36190 0.36973 0.37359 0.38480 0.38959 0.38989 0.39759 0.39772 0.40193 0.41480 0.42484 0.43608 0.43631 0.44479 0.45729 0.46318 0.46497 0.47198 0.48604 0.49946 0.52494 0.53572 0.53890 0.56202 0.57064 0.57355 0.58328 0.59295 0.61011 0.61414 0.61879 0.63845 0.65458 0.66923 0.66981 0.68396 0.71035 0.71227 0.74644 0.76958 0.79550 0.81891 0.82596 0.85202 0.86333 0.87953 0.89179 0.93608 0.94588 0.96016 0.98686 0.99522 0.99567 1.02619 1.04155 1.04694 1.06567 1.06960 1.08247 1.09351 1.10581 1.12018 1.14229 1.14570 1.16358 1.17338 1.18936 1.19831 1.24425 1.25382 1.27256 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97727 -9.93496 -9.93496 -9.92602 -9.90243 -9.90241 -9.90016 -9.90016 -9.89875 -9.89783 -9.89781 -9.89639 -9.89638 -9.88991 -9.88980 -9.88959 -9.88949 -0.85376 -0.76933 -0.73796 -0.73662 -0.68601 -0.68425 -0.65997 -0.63965 -0.62246 -0.58886 -0.57046 -0.53458 -0.51824 -0.50933 -0.49957 -0.44448 -0.43976 -0.42932 -0.41719 -0.39907 -0.39406 -0.38053 -0.37763 -0.37212 -0.36994 -0.35884 -0.35448 -0.35356 -0.34487 -0.33297 -0.32866 -0.31544 -0.30230 -0.29471 -0.29401 -0.29042 -0.27747 -0.26860 -0.23400 -0.21758 -0.21245 -0.18795 -0.18171 -0.05170 -0.04075 -0.02710 -0.02450 0.07477 0.07777 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-0.54917 -0.06601 -1.25620 0.07350 -0.22317 -0.20609 0.29238 0.17755 -0.04399 0.02937 0.48420 0.70751 0.25437 1.31332 -1.14507 0.83909 -0.97560 -0.47073 -0.22173 -0.09716 -0.41700 0.26947 0.01581 -0.30225 -0.11655 -0.09672 0.68296 -0.10397 0.36088 -0.05759 0.05646 0.06113 0.08863 0.03098 -0.03118 -0.00689 -0.00409 -0.00577 -0.00864 0.02093 -0.09398 -0.11010 -0.00526 0.02699 0.00692 -0.01425 -0.01365 -0.00555 -0.00179 0.00022 0.00042 1 N 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 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 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 1 N 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 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 1.15976 0.83024 0.88562 0.76896 1.04869 0.92529 0.95363 0.30382 -0.15348 0.28634 1.17432 0.81420 0.72522 0.68492 0.87507 0.88742 0.88857 0.18642 0.15150 0.18746 1.17432 0.81420 0.72522 0.68492 0.87508 0.88742 0.88857 0.18643 0.15148 0.18746 1.17431 0.81414 0.72450 0.68450 0.87755 0.88787 0.89175 0.15864 0.13162 0.17055 1.17431 0.81414 0.72450 0.68450 0.87752 0.88790 0.89175 0.15859 0.13166 0.17055 1.17440 0.81396 0.75421 0.41509 0.82341 0.88629 0.86705 0.03806 -0.10803 -0.10620 1.17440 0.81396 0.75421 0.41510 0.82338 0.88632 0.86705 0.03814 -0.10811 -0.10620 1.17446 0.81393 0.77003 0.38437 0.86339 0.88203 0.79407 0.10618 -0.10499 0.15722 1.17446 0.81393 0.77003 0.38439 0.86341 0.88201 0.79406 0.10617 -0.10499 0.15724 1.17446 0.81404 0.76172 0.36472 0.85296 0.92381 0.78421 -0.04351 -0.20922 0.10705 1.17440 0.81401 0.75204 0.53954 0.80878 0.91586 0.88389 0.21685 0.10956 0.16408 1.17440 0.81403 0.75233 0.55662 0.83548 0.91466 0.85594 0.19038 0.09583 0.17486 1.17440 0.81401 0.75204 0.53954 0.80877 0.91587 0.88389 0.21683 0.10958 0.16408 1.17440 0.81403 0.75233 0.55662 0.83547 0.91467 0.85594 0.19042 0.09579 0.17486 1.17435 0.81397 0.74659 0.57928 0.87968 0.92586 0.82100 0.15686 0.19000 0.20616 1.17435 0.81397 0.74661 0.57922 0.87967 0.92586 0.82098 0.15699 0.19014 0.20626 1.17419 0.81431 0.72307 0.73469 0.88675 0.93611 0.90993 0.17971 0.25043 0.20682 0.51477 0.27518 0.51343 0.26707 0.51343 0.26707 0.51477 0.27517 0.51095 0.25854 0.51366 0.27963 0.51366 0.27963 0.51095 0.25854 0.51660 0.25744 0.51668 0.26001 0.51660 0.25743 0.51668 0.26001 0.51549 0.24425 0.51549 0.24424 0.50967 0.26049 0.50622 0.25725 0.50965 0.26048 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.008861 -0.575089 -0.575085 -0.515427 -0.515417 0.441757 0.441759 0.159331 0.159294 0.469776 -0.379007 -0.364540 -0.379015 -0.364540 -0.493740 -0.494047 -0.816014 0.210054 0.219500 0.219500 0.210056 0.230506 0.206715 0.206717 0.230505 0.225961 0.223308 0.225969 0.223308 0.240258 0.240268 0.229840 0.236525 0.229873 0.00000 -9.49632184e-01 4.19862973e-05 -2.66217074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4137 0.0001 -0.6767 2.5068 -99.1213 -89.7121 -101.9064 0.0043 9.6203 -0.0018 -2.2080 7.2011 -4.9931 0.0043 9.6203 -0.0018 -18.3087 0.0193 -1.3358 -0.0207 0.0008 8.8684 3.0807 -0.0003 6.6426 -0.0002 -2212.1070 -1625.6113 -639.3605 0.1219 17.7523 0.0310 0.0016 -50.7208 0.0389 -624.1151 -485.0370 -380.1730 -0.0180 -3.2820 0.0317 0 -673.7058826 7.973E-9 5.547E-5 -1.6416299,5.3538784,-3.7122485,0.0031928,7.1524568,-0.0013546 C01 [X(C16H17N1)] -0.9496322 0.000042 -0.2662171 @ 0.000063964 -0.000000349 -0.000027402 0.000038732 0.000086324 0.000122949 0.000038629 -0.000085823 0.000122722 -0.000025912 0.000152503 -0.000053485 -0.000025773 -0.000151742 -0.000052577 0.000019703 0.000091509 -0.000133769 0.000019989 -0.000091735 -0.000134089 0.000111114 -0.000038083 -0.000035741 0.000109528 0.000037839 -0.000036538 0.000059326 -0.000000009 0.000034775 -0.000056202 -0.000057369 0.000077762 -0.000022536 -0.000080787 0.000012060 -0.000057454 0.000057495 0.000077652 -0.000021902 0.000081097 0.000012093 -0.000039281 -0.000057020 -0.000029244 -0.000036982 0.000057738 -0.000028679 0.000090210 -0.000001195 -0.000046968 -0.000001105 0.000005524 -0.000035503 0.000015953 -0.000021401 -0.000062601 0.000016113 0.000021331 -0.000062595 -0.000000983 -0.000005820 -0.000035392 -0.000069829 -0.000025059 0.000031200 -0.000035412 -0.000044934 0.000056808 -0.000035361 0.000044695 0.000056592 -0.000069818 0.000024925 0.000030959 -0.000019210 0.000006931 -0.000033276 0.000016444 0.000036641 0.000021907 -0.000019094 -0.000006785 -0.000033216 0.000016271 -0.000036829 0.000021781 -0.000022810 -0.000011455 0.000003588 -0.000022916 0.000011176 0.000003527 -0.000032630 0.000023204 0.000057924 0.000031667 0.000000501 0.000038806 -0.000032432 -0.000023037 0.000057972 206.1778999999999 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000144428 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10048.inp" -scrdir="/scratch/" chk=000144428-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 000144428 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000079 0.015729 0.003822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.303594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.9796621810 204 476 204 60 60 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 34 34 34 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 0 206.1778999999999 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325062 0.000000 3.325049 5.478065 0.000000 2.456815 1.593614 5.404232 0.000000 2.456809 5.404240 1.593611 4.867808 0.000000 2.994778 1.521329 4.226267 2.525133 4.493473 0.000000 2.994765 4.226263 1.521330 4.493461 2.525132 2.838022 0.000000 1.370955 2.601473 4.440083 1.528024 3.720123 2.837473 3.841680 0.000000 1.370936 4.440084 2.601473 3.720113 1.528025 3.841687 2.837469 2.363367 0.000000 2.842032 4.633911 4.633901 3.872152 3.872147 4.564863 4.564854 2.454974 2.454976 0.000000 3.196592 2.531858 3.760428 3.335072 4.241706 1.419095 2.453319 3.063337 3.566399 3.976722 0.000000 3.079525 2.553602 3.775947 3.180098 4.121657 1.417664 2.453164 3.456877 3.909968 5.311585 2.428511 0.000000 3.196588 3.760427 2.531858 4.241700 3.335076 2.453319 1.419095 3.566393 3.063344 3.976720 1.411175 2.809042 0.000000 3.079518 3.775945 2.553603 4.121648 3.180099 2.453166 1.417662 3.909968 3.456870 5.311580 2.809043 1.412339 2.428510 0.000000 2.432432 3.447846 5.017675 2.583175 4.299049 3.743210 4.571263 1.417054 2.782347 1.418655 3.505424 4.622125 3.963764 4.978981 0.000000 2.432433 5.017693 3.447870 4.299049 2.583192 4.571292 3.743236 2.782346 1.417078 1.418634 3.963793 4.979008 3.505459 4.622148 2.425935 0.000000 4.359396 5.811051 5.811093 5.139040 5.139088 5.827061 5.827081 3.854951 3.854991 1.517589 5.061300 6.706588 5.061314 6.706595 2.558596 2.558629 0.000000 3.982811 1.106416 6.062707 2.217548 6.040821 2.173231 4.809483 3.015318 4.941825 4.606765 2.668663 3.460489 4.034233 4.597369 3.417599 5.235977 5.553801 0.000000 4.133553 1.106604 6.239664 2.200887 6.192900 2.204676 4.939272 3.507871 5.345431 5.687372 3.430127 2.835789 4.634623 4.214698 4.449518 6.041323 6.872494 1.788296 0.000000 4.133539 6.239662 1.106604 6.192890 2.200880 4.939274 2.204676 5.345430 3.507866 5.687361 4.634623 4.214698 3.430125 2.835788 6.041305 4.449538 6.872539 6.917150 6.883603 0.000000 3.982801 6.062710 1.106415 6.040817 2.217545 4.809489 2.173234 4.941824 3.015325 4.606756 4.034237 4.597373 2.668666 3.460490 5.235963 3.417627 5.553858 6.486283 6.917155 1.788295 0.000000 2.541132 2.201459 5.447804 1.104152 4.825456 2.903028 4.614361 2.138872 3.909975 4.580382 3.951298 3.059056 4.691442 3.969880 3.416691 4.761368 5.944389 3.089126 2.405075 6.081762 6.240602 0.000000 3.340791 2.210840 6.424959 1.106177 5.793259 3.459226 5.551573 2.185302 4.525045 4.175746 4.175197 4.232216 5.177557 5.224383 2.774764 4.880112 5.233682 2.433284 2.609998 7.248568 7.000789 1.794054 0.000000 3.340783 6.424964 2.210839 5.793257 1.106177 5.551582 3.459225 4.525051 2.185303 4.175732 5.177558 5.224392 4.175197 4.232219 4.880112 2.774767 5.233738 7.000790 7.248576 2.609997 2.433277 5.773454 6.643280 0.000000 2.541139 5.447826 2.201460 4.825471 1.104152 4.614387 2.903035 3.910000 2.138873 4.580385 4.691460 3.969904 3.951311 3.059068 4.761379 3.416706 5.944433 6.240622 6.081787 2.405067 3.089123 4.533035 5.773467 1.794052 0.000000 3.821421 2.761764 4.612840 3.606426 5.013640 2.180302 3.438876 3.344373 4.132100 3.870452 1.097119 3.425696 2.172607 3.905745 3.386191 4.184708 4.691859 2.436965 3.708321 5.559235 4.701296 4.441600 4.210922 5.855462 5.569915 0.000000 3.634836 2.797001 4.629845 3.339943 4.821938 2.180269 3.435936 3.962001 4.644356 6.085157 3.427208 1.097206 3.905422 2.171020 5.253330 5.798778 7.515888 3.823095 2.666833 4.921056 5.543788 2.915413 4.305011 5.919530 4.445641 4.338818 0.000000 3.821420 4.612842 2.761763 5.013637 3.606431 3.438877 2.180302 4.132095 3.344388 3.870454 2.172607 3.905744 1.097119 3.425695 4.184686 3.386232 4.691891 4.701295 5.559237 3.708319 2.436968 5.569900 5.855465 4.210921 4.441611 2.491931 5.001743 0.000000 3.634830 4.629842 2.797006 4.821930 3.339947 3.435938 2.180270 4.644360 3.961994 6.085154 3.905423 2.171019 3.427208 1.097206 5.798757 5.253353 7.515904 5.543785 4.921055 2.666836 3.823099 4.445618 5.919520 4.305019 2.915425 5.001745 2.484859 4.338818 0.000000 3.416629 3.565825 6.045023 2.809878 5.391504 4.196546 5.473128 2.181815 3.878142 2.185939 4.008876 5.255052 4.712652 5.810216 1.096636 3.428464 2.777947 3.252672 4.490759 7.078671 6.228356 3.777994 2.596386 5.969641 5.830101 3.637349 5.811768 4.906035 6.677178 0.000000 3.416622 6.045047 3.565862 5.391502 2.809890 5.473167 4.196588 3.878138 2.181830 2.185920 4.712698 5.810250 4.008931 5.255084 3.428466 1.096632 2.778014 6.228379 7.078694 4.490790 3.252724 5.830084 5.969638 2.596378 3.777995 4.906077 6.677203 3.637419 5.811797 4.349567 0.000000 4.867076 6.750127 5.979169 5.989957 5.211443 6.656913 6.263405 4.603336 4.117877 2.179307 5.863186 7.402335 5.643483 7.229411 3.434057 2.728862 1.103925 6.578358 7.812020 6.978246 5.626269 6.692053 6.132576 5.070234 6.054992 5.593448 8.223350 5.179047 7.948079 3.781287 2.550676 0.000000 4.878402 5.925906 5.928348 5.541819 5.544145 5.836236 5.837519 4.350346 4.351795 2.174449 4.869114 6.821325 4.869881 6.821870 3.078837 3.080920 1.107566 5.530076 7.010278 7.012872 5.533178 6.437752 5.678258 5.681346 6.439622 4.335806 7.712360 4.337331 7.713212 3.186534 3.190157 1.780657 0.000000 4.866960 5.981462 6.750280 5.212652 5.989138 6.265597 6.657984 4.118497 4.602723 2.179294 5.646069 7.230923 5.865122 7.403366 2.729916 3.433235 1.103940 5.629266 6.980464 7.811962 6.578648 6.055588 5.071509 6.131120 6.691042 5.182355 7.949400 5.595494 8.223929 2.552759 3.780006 1.789155 1.780615 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:17,11,13,12,14,2,3,4,5,15,16,10,6,7,8,9,1/E:(2,3,4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:34N2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s4;s1s5;;s6;s6;s7s11;s7s12;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6822878 0.5342977 0.3823208 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= 9316 NPrTT= 47379 LenC2= 8845 LenP2D= 30103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.431700179334 -673.526253161627 -0.094552982293 -673.694739670464 -0.168486508837 -673.691374035321 0.003365635143 -673.704911019732 -0.013536984411 -673.705875377293 -0.000964357561 -673.705947587771 -0.000072210478 -673.705950273484 -0.000002685713 -673.705946245699 0.000004027785 -673.705947088578 -0.000000842879 -673.705947097886 -0.000000009308 -673.705947689608 -0.000000591721 -673.705947705997 -0.000000016389 -673.705947709065 -0.000000003068 -673.705947709471 -0.000000000407 -673.705947709466 0.000000000005 -673.705947709505 -0.000000000040 -673.705947710 17 6.701155069080e+02 -3.966245835667e+03 1.421444718869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941940. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 4.15D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 1.35D+02 1.85D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 5.46D-01 8.09D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 1.49D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 2.03D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 2.04D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 1.50D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.772 -0.006 195.288 24.846 -0.001 125.487 312.496 -0.017 412.570 91.190 -0.005 246.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2787.100S 2017-07-19T02:38:29.000+02:00 -13.97726 -9.93497 -9.93496 -9.92601 -9.90242 -9.90241 -9.90017 -9.90017 -9.89875 -9.89783 -9.89781 -9.89639 -9.89638 -9.88993 -9.88980 -9.88961 -9.88949 -0.85376 -0.76934 -0.73795 -0.73662 -0.68601 -0.68425 -0.65997 -0.63964 -0.62246 -0.58886 -0.57046 -0.53459 -0.51824 -0.50933 -0.49957 -0.44448 -0.43976 -0.42932 -0.41719 -0.39907 -0.39407 -0.38053 -0.37762 -0.37212 -0.36994 -0.35884 -0.35448 -0.35356 -0.34487 -0.33296 -0.32866 -0.31544 -0.30230 -0.29471 -0.29401 -0.29043 -0.27747 -0.26860 -0.23398 -0.21756 -0.21245 -0.18795 -0.18171 -0.05168 -0.04075 -0.02710 -0.02451 0.07478 0.07776 0.09023 0.09151 0.10035 0.10181 0.11780 0.12270 0.12553 0.13647 0.13950 0.14628 0.15328 0.15339 0.15807 0.16260 0.16533 0.16915 0.17347 0.18420 0.19675 0.19898 0.20138 0.21499 0.21835 0.22087 0.23114 0.23338 0.23954 0.25221 0.25738 0.25821 0.26466 0.28091 0.28686 0.29345 0.30132 0.30422 0.31241 0.31623 0.31929 0.32448 0.33333 0.34551 0.35462 0.36190 0.36972 0.37360 0.38472 0.38953 0.38991 0.39759 0.39769 0.40195 0.41478 0.42483 0.43610 0.43631 0.44485 0.45731 0.46320 0.46498 0.47199 0.48604 0.49948 0.52493 0.53575 0.53891 0.56205 0.57062 0.57355 0.58330 0.59295 0.61011 0.61414 0.61880 0.63837 0.65455 0.66923 0.66980 0.68397 0.71035 0.71226 0.74641 0.76958 0.79549 0.81895 0.82597 0.85194 0.86334 0.87953 0.89180 0.93606 0.94589 0.96014 0.98686 0.99517 0.99568 1.02619 1.04156 1.04694 1.06568 1.06959 1.08247 1.09351 1.10581 1.12019 1.14230 1.14570 1.16356 1.17337 1.18938 1.19831 1.24422 1.25378 1.27260 1.30679 1.36022 1.36624 1.41117 1.43709 1.52613 1.52726 22.31679 22.42136 22.50482 22.54755 22.58640 22.58819 22.62031 22.63659 22.64916 22.66166 22.67467 22.68356 22.69533 22.72769 22.76454 22.80305 31.58884 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.008456 -0.575121 -0.575118 -0.515272 -0.515262 0.441902 0.441904 0.158762 0.158726 0.469942 -0.379111 -0.364625 -0.379117 -0.364625 -0.493493 -0.493801 -0.815966 0.210062 0.219490 0.219490 0.210064 0.230481 0.206692 0.206694 0.230481 0.226014 0.223348 0.226021 0.223349 0.240185 0.240195 0.229817 0.236499 0.229850 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 N C C C C C C C C C C C C C C C C -0.008456 -0.145569 -0.145563 -0.078099 -0.078087 0.441902 0.441904 0.158762 0.158726 0.469942 -0.153097 -0.141277 -0.153096 -0.141277 -0.253309 -0.253606 -0.119800 0.00000 9.72924798e-01 -1.43574973e-04 1.59183391e-01 1.72772318e+02 -6.06538327e-03 1.95288009e+02 2.48456647e+01 -1.33803334e-03 1.25487313e+02 -51.1085 -0.0003 0.0002 0.0005 2.9034 9.6282 17.9854 62.7718 109.3228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.0565 62.7690 109.3011 138.7857 148.9713 196.1232 240.8562 246.9088 274.6140 291.2065 308.6871 338.4414 353.3564 423.6092 439.7887 449.8492 484.3601 509.0925 527.6262 538.2198 562.1423 622.9126 627.1261 658.9642 708.6523 733.1591 758.0378 790.4810 799.3382 809.9553 834.7742 858.5115 887.9960 890.5647 898.7842 909.7193 922.4128 939.6676 952.8289 968.3178 969.5550 991.4631 1004.2683 1007.5556 1017.8450 1044.3416 1101.2939 1125.2074 1144.2134 1146.5177 1165.6550 1165.9723 1184.1446 1205.9273 1206.1619 1212.9703 1272.7963 1277.5719 1295.8477 1309.5159 1313.8477 1317.4195 1341.6189 1379.0208 1396.8448 1405.9446 1408.2838 1413.4894 1447.5133 1449.3336 1466.4812 1469.5632 1469.6309 1472.9819 1496.3277 1550.3457 1575.8024 1592.3320 1609.1890 2977.2432 2987.1641 2987.5229 3002.9697 3003.8122 3047.3707 3047.5606 3059.9375 3076.2475 3076.7170 3090.3501 3106.0514 3108.0221 3121.0798 3123.6667 3129.1448 3136.8030 1.0118 4.2237 2.9856 3.4079 4.6549 4.1919 3.3397 3.7041 2.4906 2.7463 2.1010 2.2384 4.8016 2.7511 2.3902 4.2146 4.8378 5.4570 4.3633 3.6319 2.8993 2.5979 6.2811 4.1499 2.5761 4.0413 2.3943 2.0868 1.9619 1.4335 2.3702 1.6323 1.8711 2.8479 2.5437 1.8656 3.4983 1.4973 1.4138 5.5834 1.7747 2.0480 2.0878 2.5695 2.0122 1.5821 1.3823 1.1665 1.1488 1.6276 1.2503 1.2456 1.1091 3.0036 1.7074 1.6948 1.4231 1.2498 2.1041 1.5989 1.7875 1.4754 2.7113 6.9783 1.2302 2.5404 3.0579 3.0555 1.1040 1.1106 1.1447 1.1129 1.1289 1.0598 2.6973 5.9320 6.5758 5.6474 6.4006 1.0390 1.0587 1.0588 1.0604 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