Gaussian 09 GINC-KIMIK2121 CBGUSER 000146080 EM64L-G09RevD.01 21-Jul-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 268.2273999999999 1 1 AuxInfo=1/0/N:15,22,21,20,19,18,16,17,11,14,10,12,7,5,6,3,4,13,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43NNC3C3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1s3;s1;;s8;s4s7;s4;s2s5;s8;s9s11;s3;s9;s8;s13;s13;s16s18;s17;s19s21;s5;s5;s6;s7;s10;s11;s12;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31763.inp" -scrdir="/scratch/" chk=000146080.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146080 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 5 6 7 12 42 43 4 6 15 10 11 12 23 24 25 10 26 9 13 17 14 16 27 14 28 29 30 18 19 31 32 33 34 20 35 21 36 20 37 22 38 39 22 40 41 1.4601 1.34 1.34 1.4569 1.0194 1.0194 1.3831 1.3875 1.4921 1.3835 1.4736 1.5223 1.097 1.0969 1.0838 1.3875 1.0836 1.4044 1.4153 1.4043 1.4614 1.3951 1.085 1.3501 1.0875 1.0954 1.0953 1.4044 1.4045 1.0873 1.0948 1.0952 1.0958 1.3917 1.0877 1.3952 1.0873 1.3952 1.0881 1.3952 1.0881 1.0862 1.3916 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 6 12 12 42 4 4 6 3 3 10 1 1 1 12 12 23 1 1 3 1 1 10 9 9 13 8 8 14 4 4 7 4 4 14 2 2 2 5 5 29 8 8 18 9 9 11 3 3 3 32 32 33 9 9 20 8 8 21 13 13 20 13 13 22 16 16 18 17 17 22 19 19 21 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 42 43 43 6 15 15 10 11 11 12 23 24 23 24 24 3 25 25 10 26 26 13 17 17 14 16 16 7 27 27 14 28 28 5 29 30 29 30 30 18 19 19 11 31 31 32 33 34 33 34 34 20 35 35 21 36 36 20 37 37 22 38 38 18 39 39 22 40 40 21 41 41 118.8448 118.8023 122.3529 109.6352 109.6441 105.9 118.1921 122.7055 119.1024 121.0984 120.7186 118.183 109.1865 108.3599 108.4418 111.8517 111.8086 107.0707 120.0873 116.9413 122.9706 120.0836 117.6369 122.2771 119.286 121.4391 119.2748 122.9114 120.6743 116.4143 118.1858 123.2358 118.566 124.9459 116.4879 118.5661 110.1105 109.2472 109.143 110.6567 110.6997 106.9124 119.264 119.2719 121.4641 124.9699 113.8331 121.1688 110.5561 110.9222 111.5605 109.5496 107.3333 106.7791 120.0453 121.1018 118.8529 120.681 121.964 117.3547 120.6829 120.5334 118.7836 120.6783 120.5307 118.791 120.0475 120.0238 119.9287 120.0502 119.9657 119.9841 120.0437 119.942 120.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 42 42 42 43 43 43 6 6 15 15 4 4 15 15 4 4 4 6 6 6 3 3 11 11 3 3 10 10 1 1 1 23 23 23 24 24 24 1 1 26 26 13 13 17 17 9 9 17 17 9 9 13 13 8 8 16 16 8 8 14 14 4 4 28 28 8 8 19 19 8 8 18 18 9 9 35 35 8 8 36 36 13 13 37 37 13 13 38 38 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 4 4 4 4 6 6 6 6 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 12 23 24 12 23 24 3 25 3 25 10 26 10 26 5 29 30 5 29 30 10 11 10 11 1 25 1 25 32 33 34 32 33 34 7 27 7 27 14 28 14 28 2 29 30 2 29 30 2 29 30 4 27 4 27 14 16 14 16 18 19 18 19 21 36 21 36 11 31 11 31 20 35 20 35 9 31 9 31 20 37 20 37 22 38 22 38 18 39 18 39 22 40 22 40 16 39 16 39 21 41 21 41 19 41 19 41 -90.008 32.0459 147.9401 90.006 -147.9401 -32.046 179.9905 0.3236 -0.0239 -179.6909 -179.9993 -0.5495 0.0152 179.465 57.8614 -63.858 179.5669 -58.0003 -179.7198 63.7052 -0.0073 179.9964 179.997 0.0007 0.0195 179.6656 -179.9847 -0.3386 -67.6743 54.0593 172.9653 112.3301 -125.9364 -7.0304 -0.001 -178.699 179.9953 1.2974 -148.0959 31.7692 31.9077 -148.2272 178.8817 -60.2405 58.1063 58.9564 179.8342 -61.819 -61.1179 59.7599 178.1067 -0.0025 178.7575 -179.4259 -0.6659 179.9994 -0.0014 0.0013 -179.9994 0.0115 -179.9853 -179.9904 0.0128 -179.9909 -0.2133 0.0111 179.7886 -88.0624 90.0173 91.9384 -89.982 -0.0117 -179.9557 179.9875 0.0436 179.0685 1.1215 -0.7941 -178.7411 -0.0088 179.9905 179.9879 -0.0128 -0.0268 179.9993 179.9765 0.0026 0.0145 -179.985 179.9597 -0.0398 -0.0214 179.936 -179.8089 0.1484 -0.0042 179.9953 179.9965 -0.004 0.0168 -179.9708 179.9911 0.0036 0.0075 179.995 -179.9499 0.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12442 LenP2D= 39087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.36D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00389 0.00471 0.00678 0.00885 0.00907 0.00941 0.01710 0.01752 0.01859 0.01931 0.01953 0.01977 0.01997 0.02013 0.02068 0.02088 0.02093 0.02094 0.02096 0.02155 0.02156 0.02167 0.02170 0.02182 0.02197 0.02207 0.02231 0.02288 0.02314 0.02328 0.02384 0.02440 0.02702 0.04303 0.04430 0.05496 0.05706 0.07209 0.07216 0.08750 0.09400 0.12681 0.12840 0.14941 0.15914 0.15974 0.15990 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16009 0.16012 0.16016 0.16057 0.16070 0.16237 0.16286 0.19901 0.21706 0.22005 0.22062 0.22184 0.22382 0.22555 0.22682 0.23453 0.23612 0.24355 0.24558 0.24784 0.24971 0.25044 0.25256 0.28312 0.30988 0.33273 0.34018 0.34051 0.34142 0.34194 0.34205 0.34231 0.34257 0.34933 0.35033 0.35059 0.35135 0.35148 0.35214 0.35240 0.35259 0.35262 0.35388 0.35482 0.35555 0.35760 0.36164 0.38393 0.38747 0.40351 0.41829 0.42060 0.42268 0.43721 0.43842 0.44429 0.45391 0.45640 0.45750 0.45963 0.46379 0.46841 0.47261 0.48235 0.49191 0.52046 0.54918 0.56157 0.57105 RFO step: Lambda=-5.48473847D-08. 1 2 3 0.00162199 0.00000129 0.00000000 0.00000132 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.81939 2.61325 2.61020 2.73140 1.91964 1.91980 2.74104 2.64073 2.85998 2.71363 2.73769 2.97120 2.08357 2.08333 2.06459 2.62379 2.06353 2.76285 2.74450 2.70623 2.75035 2.68196 2.06320 2.62020 2.06751 2.09318 2.09415 2.70341 2.71071 2.07238 2.08954 2.08883 2.08250 2.67379 2.06878 2.64499 2.06771 2.64821 2.07128 2.63543 2.07071 2.06753 2.69836 2.06941 2.06794 2.09742 2.10113 2.08017 2.09217 2.09213 2.03272 2.07791 2.13113 2.07409 2.03120 2.10156 2.15042 1.96079 1.89994 1.90034 1.90795 1.90880 1.88448 2.14287 2.02049 2.11970 2.10947 2.03344 2.14025 2.07066 2.16052 2.05189 2.10626 2.07305 2.10351 2.12458 2.10956 2.04900 2.18884 2.02555 2.06843 1.93189 1.93762 1.94215 1.89511 1.89354 1.86126 2.09096 2.09391 2.09829 2.21314 2.02019 2.04981 1.94462 1.94294 1.94456 1.87355 1.87660 1.87807 2.12868 2.08981 2.06414 2.11733 2.10568 2.06004 2.11059 2.07457 2.09803 2.10865 2.07165 2.10288 2.09235 2.09136 2.09939 2.10833 2.08967 2.08517 2.08610 2.10435 2.09272 -1.50750 0.60821 2.65862 1.53190 -2.63557 -0.58517 3.05755 -0.10102 0.01692 3.14154 -3.05606 0.09262 -0.01566 3.13303 1.79034 -0.31565 -2.38582 -1.74734 2.42986 0.35969 -0.00905 3.13337 -3.13941 0.00301 -0.00427 -3.12795 3.12646 0.00278 -1.06954 1.02129 3.11783 2.08326 -2.10909 -0.01255 0.01022 -3.12172 -3.13222 0.01902 -3.03131 0.08074 0.11116 -3.05997 3.13821 -1.01390 1.00254 1.02709 -3.12501 -1.10858 -1.03276 1.09832 3.11475 0.00206 3.13432 3.13612 -0.01480 -3.10098 0.01220 0.05737 -3.11264 -0.01015 3.13905 3.11574 -0.01825 -3.13909 0.02023 0.01909 -3.10477 -2.94056 0.18991 0.22995 -2.92277 -0.00550 -3.11046 3.10772 0.00276 -3.10691 0.04597 0.06488 -3.06542 0.00114 3.14090 3.13511 -0.00832 0.00596 -3.13982 -3.12799 0.00941 -0.00364 -3.13131 3.10184 -0.02583 -0.00747 3.14031 3.11684 -0.01857 0.00587 3.13347 -3.13386 -0.00626 0.00618 3.14109 -3.13115 0.00376 -0.00559 -3.14055 3.12983 -0.00513 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00003 0.00003 0.00001 0.00013 -0.00002 0.00010 -0.00006 -0.00006 -0.00007 -0.00012 -0.00013 -0.00014 0.00017 -0.00018 0.00017 -0.00018 -0.00011 -0.00011 -0.00011 -0.00011 0.00065 0.00064 0.00062 0.00065 0.00064 0.00063 -0.00016 -0.00033 0.00020 0.00003 -0.00095 -0.00126 -0.00132 -0.00163 -0.00011 0.00000 -0.00021 -0.00017 -0.00005 -0.00026 -0.00017 -0.00006 -0.00027 0.00009 0.00026 -0.00004 0.00013 0.00027 0.00003 0.00035 0.00010 0.00002 0.00001 -0.00005 -0.00006 -0.00007 0.00010 0.00000 0.00017 -0.00072 -0.00089 -0.00046 -0.00064 -0.00011 0.00011 -0.00037 -0.00015 -0.00046 -0.00028 -0.00014 0.00004 0.00003 -0.00018 0.00004 -0.00017 0.00009 0.00000 0.00008 -0.00001 0.00016 0.00023 -0.00005 0.00001 0.00003 0.00008 -0.00013 -0.00008 -0.00012 -0.00018 0.00009 0.00003 -0.00006 -0.00005 0.00003 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00009 -0.00010 -0.00010 0.00004 -0.00004 0.00002 -0.00001 -0.00010 -0.00019 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00007 0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00008 0.00014 -0.00004 -0.00012 -0.00011 0.00012 0.00004 0.00004 -0.00009 -0.00007 -0.00003 0.00011 0.00016 0.00002 -0.00008 -0.00001 -0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00014 0.00003 0.00011 0.00004 0.00002 -0.00005 0.00010 -0.00007 -0.00003 -0.00011 0.00000 -0.00006 0.00006 0.00009 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00008 0.00007 0.00007 -0.00006 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00007 0.00006 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00138 0.00147 0.00141 0.00161 0.00171 0.00164 0.00007 0.00015 -0.00017 -0.00009 -0.00001 0.00008 0.00022 0.00031 -0.00009 -0.00010 -0.00009 -0.00036 -0.00037 -0.00037 0.00046 0.00012 0.00045 0.00011 -0.00018 -0.00026 -0.00017 -0.00025 0.00121 0.00119 0.00116 0.00119 0.00118 0.00114 -0.00042 -0.00080 -0.00007 -0.00045 -0.00225 -0.00229 -0.00261 -0.00265 -0.00021 -0.00024 -0.00013 -0.00033 -0.00035 -0.00024 -0.00025 -0.00027 -0.00016 0.00009 0.00045 -0.00001 0.00035 0.00053 0.00021 0.00066 0.00034 -0.00017 -0.00011 -0.00029 -0.00024 0.00007 0.00032 0.00020 0.00045 0.00002 0.00015 0.00035 0.00048 -0.00014 0.00015 -0.00046 -0.00018 -0.00015 -0.00029 -0.00012 -0.00025 0.00005 -0.00008 0.00000 -0.00014 0.00011 0.00002 0.00016 0.00007 0.00002 0.00014 -0.00026 -0.00014 -0.00003 0.00005 -0.00028 -0.00019 0.00003 -0.00010 0.00016 0.00004 0.00006 0.00003 0.00016 0.00012 -0.00010 -0.00007 -0.00018 -0.00015 2.81938 2.61324 2.61020 2.73149 1.91955 1.91970 2.74108 2.64069 2.86000 2.71362 2.73759 2.97101 2.08357 2.08333 2.06459 2.62374 2.06352 2.76278 2.74452 2.70618 2.75033 2.68196 2.06320 2.62022 2.06749 2.09314 2.09411 2.70335 2.71069 2.07237 2.08952 2.08885 2.08248 2.67375 2.06877 2.64498 2.06772 2.64823 2.07128 2.63543 2.07071 2.06753 2.69833 2.06940 2.06793 2.09735 2.10126 2.08013 2.09205 2.09202 2.03284 2.07796 2.13117 2.07400 2.03113 2.10153 2.15053 1.96095 1.89995 1.90026 1.90794 1.90874 1.88445 2.14288 2.02049 2.11969 2.10950 2.03342 2.14024 2.07067 2.16049 2.05191 2.10612 2.07308 2.10362 2.12462 2.10958 2.04895 2.18894 2.02548 2.06840 1.93179 1.93762 1.94209 1.89517 1.89363 1.86129 2.09094 2.09388 2.09835 2.21315 2.02011 2.04988 1.94469 1.94288 1.94454 1.87353 1.87661 1.87809 2.12864 2.08981 2.06416 2.11733 2.10561 2.06010 2.11060 2.07460 2.09798 2.10866 2.07163 2.10288 2.09236 2.09140 2.09934 2.10832 2.08966 2.08519 2.08610 2.10432 2.09274 -1.50612 0.60969 2.66002 1.53351 -2.63386 -0.58353 3.05762 -0.10087 0.01675 3.14145 -3.05607 0.09270 -0.01544 3.13334 1.79025 -0.31574 -2.38591 -1.74771 2.42948 0.35932 -0.00859 3.13349 -3.13896 0.00312 -0.00445 -3.12821 3.12629 0.00253 -1.06834 1.02249 3.11899 2.08445 -2.10791 -0.01141 0.00980 -3.12252 -3.13229 0.01857 -3.03357 0.07845 0.10855 -3.06262 3.13800 -1.01414 1.00241 1.02677 -3.12537 -1.10882 -1.03301 1.09804 3.11459 0.00214 3.13477 3.13611 -0.01445 -3.10045 0.01241 0.05803 -3.11230 -0.01032 3.13893 3.11545 -0.01849 -3.13902 0.02055 0.01929 -3.10433 -2.94054 0.19006 0.23029 -2.92229 -0.00564 -3.11032 3.10726 0.00258 -3.10707 0.04568 0.06476 -3.06567 0.00119 3.14081 3.13511 -0.00846 0.00607 -3.13980 -3.12783 0.00948 -0.00362 -3.13117 3.10158 -0.02597 -0.00750 3.14036 3.11656 -0.01876 0.00590 3.13338 -3.13370 -0.00622 0.00624 3.14111 -3.13100 0.00388 -0.00569 -3.14062 3.12965 -0.00527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.009419 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422469e-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 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 5 6 7 12 42 43 4 6 15 10 11 12 23 24 25 10 26 9 13 17 14 16 27 14 28 29 30 18 19 31 32 33 34 20 35 21 36 20 37 22 38 39 22 40 41 1.492 1.3829 1.3813 1.4454 1.0158 1.0159 1.4505 1.3974 1.5134 1.436 1.4487 1.5723 1.1026 1.1025 1.0925 1.3884 1.092 1.462 1.4523 1.4321 1.4554 1.4192 1.0918 1.3865 1.0941 1.1077 1.1082 1.4306 1.4344 1.0967 1.1057 1.1054 1.102 1.4149 1.0948 1.3997 1.0942 1.4014 1.0961 1.3946 1.0958 1.0941 1.4279 1.0951 1.0943 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 6 12 12 42 4 4 6 3 3 10 1 1 1 12 12 23 1 1 3 1 1 10 9 9 13 8 8 14 4 4 7 4 4 14 2 2 2 5 5 29 8 8 18 9 9 11 3 3 3 32 32 33 9 9 20 8 8 21 13 13 20 13 13 22 16 16 18 17 17 22 19 19 21 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 42 43 43 6 15 15 10 11 11 12 23 24 23 24 24 3 25 25 10 26 26 13 17 17 14 16 16 7 27 27 14 28 28 5 29 30 29 30 30 18 19 19 11 31 31 32 33 34 33 34 34 20 35 35 21 36 36 20 37 37 22 38 38 18 39 39 22 40 40 21 41 41 120.1735 120.3858 119.1851 119.8722 119.87 116.4665 119.0557 122.1047 118.8365 116.3792 120.4106 123.2102 112.3452 108.8584 108.8815 109.3174 109.3664 107.9726 122.7774 115.7657 121.4496 120.8639 116.5075 122.6272 118.6403 123.7886 117.5644 120.6801 118.7773 120.5224 121.7296 120.8689 117.3993 125.4113 116.0553 118.5125 110.6894 111.0176 111.2767 108.5818 108.492 106.6426 119.8035 119.9721 120.223 126.8035 115.7484 117.4452 111.4187 111.3222 111.4152 107.3463 107.5212 107.6056 121.9643 119.737 118.2665 121.3143 120.6466 118.0317 120.928 118.8639 120.2081 120.8166 118.6966 120.4863 119.8827 119.8264 120.286 120.7982 119.7293 119.4716 119.5247 120.5703 119.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 42 42 42 43 43 43 6 6 15 15 4 4 15 15 4 4 4 6 6 6 3 3 11 11 3 3 10 10 1 1 1 23 23 23 24 24 24 1 1 26 26 13 13 17 17 9 9 17 17 9 9 13 13 8 8 16 16 8 8 14 14 4 4 28 28 8 8 19 19 8 8 18 18 9 9 35 35 8 8 36 36 13 13 37 37 13 13 38 38 17 17 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 4 4 4 4 6 6 6 6 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 12 23 24 12 23 24 3 25 3 25 10 26 10 26 5 29 30 5 29 30 10 11 10 11 1 25 1 25 32 33 34 32 33 34 7 27 7 27 14 28 14 28 2 29 30 2 29 30 2 29 30 4 27 4 27 14 16 14 16 18 19 18 19 21 36 21 36 11 31 11 31 20 35 20 35 9 31 9 31 20 37 20 37 22 38 22 38 18 39 18 39 22 40 22 40 16 39 16 39 21 41 21 41 19 41 19 -86.3733 34.8481 152.3275 87.7715 -151.007 -33.5276 175.1844 -5.7881 0.9695 179.997 -175.0993 5.3068 -0.897 179.5091 102.5788 -18.0853 -136.6972 -100.1154 139.2206 20.6086 -0.5183 179.529 -179.8747 0.1726 -0.2448 -179.2181 179.1329 0.1595 -61.2803 58.5158 178.6386 119.362 -120.842 -0.7192 0.5856 -178.8614 -179.4631 1.0899 -173.6814 4.6262 6.3693 -175.3232 179.806 -58.0922 57.4411 58.848 -179.0502 -63.5169 -59.1729 62.9289 178.4622 0.1179 179.5833 179.6864 -0.8482 -177.6729 0.699 3.2871 -178.341 -0.5815 179.8542 178.5185 -1.0458 -179.8567 1.1593 1.0937 -177.8903 -168.4816 10.881 13.1749 -167.4625 -0.3152 -178.2164 178.0594 0.1581 -178.013 2.6339 3.7173 -175.6358 0.0654 179.9602 179.6286 -0.4767 0.3417 -179.8983 -179.2208 0.5393 -0.2087 -179.4109 177.7223 -1.48 -0.4279 179.9264 178.5818 -1.0639 0.3363 179.5349 -179.557 -0.3584 0.354 179.9711 -179.4018 0.2154 -0.3205 -179.9403 179.3261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 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2.631502 9.308541 8.469459 4.004153 6.267120 2.199339 10.741012 7.014397 5.837080 9.264048 8.985083 11.332960 11.692719 10.672611 10.097569 11.413406 1.783596 0.000000 2.102251 4.405834 2.177045 3.461030 2.628017 1.092534 3.347081 8.467210 7.227025 3.858819 4.686934 3.341985 9.721615 5.948629 2.725976 7.503231 8.703781 9.874825 10.959631 8.871512 10.047762 11.110174 2.352982 3.609598 0.000000 2.108701 4.441384 3.903845 3.471311 2.643555 3.352393 1.091971 7.237597 6.556700 2.180622 4.714148 3.375705 8.678225 5.128196 5.414281 7.523227 6.814313 9.391550 9.547562 8.889215 7.888267 9.210417 3.618294 2.362283 4.206437 0.000000 3.376551 6.602819 3.460469 2.205197 4.617091 3.858523 2.124858 4.768927 4.144903 1.091798 2.803236 5.301715 6.203594 2.775982 4.784741 5.228947 4.439800 6.942882 7.101584 6.538651 5.620076 6.865264 5.432792 4.665394 4.948274 2.480178 0.000000 4.874371 8.400228 2.678465 2.165227 6.335884 4.068466 4.631512 4.218865 2.789031 3.484104 1.094081 6.987192 5.205276 2.137244 2.544192 2.731277 5.014838 5.129061 6.572560 4.081989 6.394469 7.077306 6.665660 6.936264 4.794999 5.616826 3.875523 0.000000 2.772617 2.112938 4.723248 4.973508 2.192929 3.715278 3.111062 9.370203 8.443459 4.229245 6.301663 1.107663 10.729662 7.059006 5.941261 9.088927 9.211604 11.197180 11.745892 10.459329 10.367468 11.590231 3.100583 2.537339 4.001960 2.962411 4.825345 6.914015 0.000000 2.766372 2.116530 4.216535 4.958392 2.192127 3.084371 3.723030 9.781077 8.657053 4.698328 6.279588 1.108178 11.086050 7.312091 5.092822 9.067582 9.846613 11.356376 12.240319 10.438320 11.114164 12.258648 2.539517 3.100448 2.918020 4.027930 5.560472 6.633701 1.777100 0.000000 5.077878 8.549444 4.172165 2.739762 6.472422 5.107057 4.042673 2.699654 2.169718 2.703625 2.127637 7.184928 4.137277 1.096657 5.018579 3.444483 2.609583 4.904542 5.101508 4.637583 3.952475 5.036846 7.152011 6.625402 6.159262 4.546976 2.085380 3.092887 6.755896 7.262486 0.000000 4.464312 7.386037 2.176091 2.929124 5.663013 3.241640 4.859057 6.527161 5.078362 4.256559 2.993997 6.072391 7.459102 4.313678 1.105736 4.774434 7.293466 7.201379 8.855355 5.975231 8.686489 9.396337 5.753340 6.548288 3.490130 5.935769 5.066732 2.345940 6.259335 5.415877 5.087661 0.000000 4.462549 7.785540 2.174597 2.909361 5.701095 3.248990 4.852343 6.354160 5.006092 4.242629 2.958661 6.530616 7.326428 4.224602 1.105359 4.865588 7.011935 7.180685 8.661458 6.065852 8.369772 9.122030 5.632386 6.441534 3.502209 5.928636 5.053810 2.364640 6.837056 6.075362 4.956713 1.781370 0.000000 3.980112 6.640399 2.173209 3.507266 4.908922 2.597407 4.802477 7.792939 6.402706 4.625428 4.074529 5.501460 8.825001 5.455066 1.102010 6.266094 8.386113 8.671076 10.178544 7.495070 9.773357 10.603127 4.679002 5.840519 2.347653 5.855526 5.625392 3.635589 5.988149 4.858930 6.062290 1.780668 1.781324 0.000000 6.860101 10.274600 4.721289 4.073096 8.322339 6.102278 6.461894 3.476914 2.180380 5.185937 2.707102 8.839100 3.935619 2.718388 4.372993 1.094753 4.722899 3.416492 5.369834 2.160454 5.937647 6.216356 8.711323 8.903075 6.801721 7.354489 5.255850 2.085202 8.642390 8.435274 3.786553 3.819841 4.087103 5.382722 0.000000 6.726929 10.105634 6.042771 4.631724 8.028306 6.909607 5.560933 2.201262 2.816327 4.376068 3.963092 8.815287 3.471548 2.695304 6.854793 4.218995 1.094183 4.685533 3.925031 4.982937 2.143776 3.435366 8.731113 7.982403 7.966503 5.805260 3.515472 4.785749 8.316197 9.026707 1.965926 6.955905 6.630534 7.898870 4.953262 0.000000 10.589601 14.086202 8.755700 7.759783 12.070373 10.094734 9.834906 3.481330 3.960529 8.446798 6.334211 12.648924 2.182158 5.415179 8.597277 3.433688 4.647099 1.096077 2.696291 2.170457 4.884233 4.086852 12.582360 12.428764 10.917868 10.479963 8.025204 6.144222 12.263350 12.408468 5.982626 8.135995 8.128848 9.625133 4.320760 5.625943 0.000000 11.167358 14.643856 9.728308 8.506957 12.597923 10.947679 10.184316 3.484345 4.688259 8.835105 7.220287 13.252796 2.183541 5.990560 9.898858 4.890418 3.927540 2.694796 1.095771 4.092438 3.438983 2.167081 13.213834 12.751641 11.891446 10.617042 8.159917 7.372121 12.757246 13.208216 6.141731 9.606823 9.440989 10.980303 5.960941 5.020724 2.441617 0.000000 9.318051 12.725068 7.187800 6.498596 10.787524 8.574665 8.835666 3.967302 3.461578 7.505515 5.079438 11.285116 3.456117 4.672011 6.719177 2.176904 5.397464 2.169640 4.651660 1.094090 6.196828 5.892071 11.182514 11.333527 9.249589 9.662360 7.390508 4.527708 11.034182 10.869372 5.586480 6.107421 6.299545 7.658550 2.477696 6.063331 2.504629 4.786505 0.000000 9.035324 12.242969 8.495321 7.085963 10.246567 9.323736 7.795348 3.456606 4.712735 6.723933 6.375793 11.021856 3.928221 5.048373 9.280568 5.927284 2.162976 5.358626 3.426175 6.202563 1.095085 2.185583 10.984616 10.059142 10.384647 7.846175 5.769735 7.111070 10.439216 11.322974 4.403343 9.353422 8.984716 10.329842 6.872540 2.457052 5.960446 4.339833 7.275925 0.000000 11.033869 14.369867 10.083884 8.719488 12.349587 11.110545 9.872116 3.969283 5.430481 8.657270 7.695202 13.071967 3.455655 6.329616 10.590983 6.207283 3.444285 4.648454 2.166752 5.895983 2.189625 1.094307 13.049664 12.286248 12.138203 10.065130 7.785554 8.167528 12.496008 13.236259 6.042949 10.488350 10.189869 11.678814 7.289939 4.325794 4.786947 2.507094 6.812485 2.512254 0.000000 4.431975 1.015832 6.638827 7.082445 3.128584 5.383273 5.002711 11.586773 10.692928 6.308111 8.483456 2.140955 12.979333 9.273198 7.755263 11.366477 11.324473 13.490787 13.956449 12.755078 12.425057 13.711392 3.524675 3.062509 5.315016 4.623517 6.899578 9.067147 2.372644 2.950435 8.917709 8.210500 8.616844 7.559419 10.900190 10.361901 14.567462 14.991858 13.327178 12.385710 14.577111 0.000000 4.417476 1.015913 6.293297 7.068036 3.111117 4.972580 5.385672 11.910474 10.856720 6.617685 8.465154 2.140998 13.266619 9.459725 7.140664 11.350920 11.828699 13.620518 14.362191 12.740181 13.033246 14.262373 3.033030 3.509337 4.568180 5.340500 7.413654 8.859722 2.956469 2.382923 9.293470 7.606567 8.036012 6.721165 10.743287 10.919452 14.687986 15.366202 13.197962 13.113220 15.195731 1.727386 0.000000 0.6957394 0.0957158 0.0862146 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12195 LenP2D= 38079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.438409906441 -882.270140946418 0.168268960023 -882.616764536354 -0.346623589935 -882.763281228591 -0.146516692238 -882.764779352651 -0.001498124060 -882.776287530333 -0.011508177682 -882.776942182086 -0.000654651752 -882.777241255111 -0.000299073025 -882.777264281284 -0.000023026173 -882.777276173381 -0.000011892097 -882.777273523765 0.000002649616 -882.777277100658 -0.000003576892 -882.777277096410 0.000000004247 -882.777277136368 -0.000000039958 -882.777277139412 -0.000000003044 -882.777277139616 -0.000000000204 -882.777277139640 -0.000000000025 -882.777277139679 -0.000000000039 -882.777277140 18 8.798525925718e+02 -5.219063251249e+03 1.862370516586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89997797e+00 6.99503822e-01 5.15883862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016670771 0.010629409 0.015289498 0.001426663 0.003114601 0.003696537 0.017860876 0.024352805 -0.022026502 -0.056043869 -0.018810824 0.000675505 -0.000708646 0.003973386 0.004450643 -0.009788616 0.010396877 -0.016717388 -0.015670940 -0.023094426 0.015800529 0.009301663 0.005990103 0.004066276 0.009322953 -0.023672637 -0.010321195 0.023019569 -0.012148895 0.019712134 0.011956247 0.003545570 -0.010334374 0.011861899 -0.004876609 -0.004458667 -0.010289104 -0.003211026 -0.001968638 0.001110343 0.002947899 0.011010778 0.001589640 0.006183576 -0.001892351 0.015821151 -0.000535507 0.002231345 0.001980331 0.025575934 0.006271844 -0.004234808 -0.022257364 -0.006060797 -0.013471103 0.018360944 0.002087696 -0.025957372 -0.003280554 -0.004436056 0.023763806 0.003333909 0.004786731 -0.025214370 -0.005523065 -0.005705429 0.003376468 0.003575396 -0.001818490 0.002940388 -0.002071608 0.003763811 0.001828039 0.004633480 -0.002276096 0.003391757 -0.002004995 0.004100432 -0.003500437 -0.002438032 0.000405071 -0.004029411 0.004223550 -0.005123973 -0.001949831 -0.006134991 0.001271918 -0.001742590 0.001612432 -0.006269182 0.007435110 0.001118111 0.010102963 -0.005016300 -0.001687023 -0.005466716 -0.006968040 0.000408178 -0.000791802 0.003344672 0.002497087 -0.002003695 0.005380873 -0.002240451 0.000072014 0.006618291 -0.002821716 0.000379775 -0.005551100 0.001252313 -0.000662357 -0.004358811 -0.003506581 -0.001606200 -0.001684649 -0.005309607 -0.001560874 0.001844865 0.005591534 0.001879706 -0.004476774 0.004048332 0.000246198 0.008987288 -0.009898383 0.008369865 0.009823111 0.008158869 -0.009170487 0.056043869 0.010836000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.823660180186 -882.823682173657 -0.000021993471 -882.823682078315 0.000000095341 -882.823682271814 -0.000000193498 -882.823682288703 -0.000000016889 -882.823682297406 -0.000000008703 -882.823682297750 -0.000000000344 -882.823682297779 -0.000000000029 -882.823682297780 -0.000000000001 -882.823682298 9 8.782348531558e+02 -5.134945343754e+03 1.821752536777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.217869 -14.084604 -10.092758 -10.089775 -10.070614 -10.065992 -10.065665 -10.053994 -10.052341 -10.038902 -10.028407 -10.028026 -10.022045 -10.016031 -10.015557 -10.014808 -10.011669 -10.006561 -10.002607 -10.001664 -9.998710 -9.996754 -1.057821 -0.918233 -0.905677 -0.896774 -0.860520 -0.852698 -0.835149 -0.810390 -0.788817 -0.772139 -0.770923 -0.751316 -0.724801 -0.705793 -0.685435 -0.670947 -0.656489 -0.649624 -0.621328 -0.611976 -0.591635 -0.575901 -0.572887 -0.559545 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257 258 259 260 261 262 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15926 0.83100 0.84151 0.67840 1.00409 1.06583 1.00084 0.07755 0.36942 0.02916 1.15904 0.83159 0.81005 0.70949 0.91532 1.25739 0.97146 0.15592 0.59564 0.18680 1.17439 0.81384 0.75462 0.43309 0.90304 0.75867 0.91653 -0.12672 0.19536 -0.12087 1.17443 0.81379 0.76126 0.46275 0.92908 0.73936 0.90730 -0.13406 0.19020 -0.21239 1.17442 0.81409 0.74592 0.63542 0.72151 0.92977 0.96395 0.03652 0.11472 0.20964 1.17438 0.81400 0.76265 0.51632 0.96940 0.78826 0.83643 0.13144 0.20818 0.14163 1.17438 0.81409 0.76491 0.48578 0.89842 0.78923 0.90590 0.03784 0.20741 0.11464 1.17436 0.81374 0.75090 0.49898 0.90897 0.80729 0.87982 -0.17411 0.12432 0.00300 1.17433 0.81381 0.75084 0.45093 0.90032 0.81767 0.88955 -0.17682 0.12292 -0.10383 1.17431 0.81397 0.74886 0.57850 0.92579 0.77273 0.93604 0.06988 0.21468 0.08182 1.17429 0.81390 0.74252 0.58300 0.89880 0.79878 0.94008 -0.01513 0.24022 0.12858 1.17434 0.81438 0.73239 0.60737 0.80944 0.86391 0.95110 0.06304 0.11238 0.24943 1.17435 0.81381 0.75519 0.45429 0.91355 0.80638 0.88876 -0.31065 0.13018 -0.02288 1.17443 0.81376 0.75758 0.58761 0.92957 0.72583 0.93128 0.00951 0.21819 0.11640 1.17416 0.81430 0.72127 0.75655 0.94933 0.93647 0.85841 0.25804 0.21116 0.13598 1.17439 0.81395 0.75527 0.57506 0.93943 0.78588 0.87790 0.14227 0.18968 0.13651 1.17435 0.81399 0.75051 0.54797 0.93941 0.80661 0.87564 0.16722 0.19270 0.09819 1.17443 0.81394 0.76055 0.58040 0.95405 0.76323 0.87511 0.19419 0.18684 0.11410 1.17439 0.81398 0.75531 0.56586 0.93495 0.79111 0.88230 0.14683 0.20766 0.13575 1.17438 0.81409 0.75325 0.54419 0.91047 0.80044 0.90492 -0.01602 0.21319 0.15957 1.17443 0.81407 0.75744 0.54554 0.91195 0.78888 0.89599 -0.01975 0.21047 0.16670 1.17441 0.81412 0.75639 0.54484 0.92657 0.78865 0.89059 0.06942 0.17427 0.09575 0.51097 0.24334 0.51096 0.24346 0.51247 0.20579 0.51100 0.21363 0.51239 0.24113 0.51749 0.23944 0.51379 0.25128 0.51386 0.25122 0.52006 0.27591 0.50479 0.24232 0.50433 0.23681 0.50919 0.24698 0.51781 0.25371 0.51939 0.26687 0.51298 0.22739 0.51366 0.23138 0.51335 0.23782 0.51419 0.24289 0.51339 0.23625 0.49464 0.19052 0.49475 0.19145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.057074 -0.592702 0.298054 0.368267 -0.345963 -0.342690 -0.192585 0.212725 0.360280 -0.316589 -0.305053 -0.377783 0.397032 -0.264131 -0.815645 -0.390326 -0.366591 -0.416841 -0.408132 -0.258473 -0.245708 -0.235017 0.245690 0.245579 0.281739 0.275369 0.246476 0.243072 0.234929 0.234919 0.204032 0.252888 0.258858 0.243834 0.228489 0.213742 0.259630 0.254960 0.248828 0.242922 0.250358 0.314835 0.313796 1.00000 3.81511032e+00 1.70198474e-01 -5.75124557e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6970 0.4326 -0.1462 9.7078 3.2312 -129.8486 -99.0786 2.3709 1.4236 10.4556 78.4632 -54.6166 -23.8466 2.3709 1.4236 10.4556 347.0594 -45.0470 3.8250 -9.1546 -41.5405 65.0965 17.1422 -7.0681 2.5982 -35.4940 -7405.1474 -527.0314 -1582.1593 -251.6283 454.7061 -45.6063 -221.2434 201.7761 -142.3426 -2412.6344 -2011.6538 -343.8197 66.5321 75.4551 -48.2035 0 -882.8236823 4.279E-9 1.933E-5 58.3354616,-40.6061128,-17.7293489,1.762703,1.058381,7.7734648 C01 [X(C20H21N2)] 3.4284576 -0.0444284 -0.033596 @ -0.000050963 0.000005303 -0.000000504 0.000075670 -0.000000769 0.000013649 0.000022193 0.000002015 0.000003772 -0.000030381 -0.000020344 0.000021605 0.000087213 -0.000075776 0.000009023 -0.000005864 0.000000611 0.000002911 -0.000013120 0.000010050 -0.000016250 0.000033216 0.000006107 0.000016988 -0.000042114 -0.000011306 -0.000039616 0.000025044 0.000011050 -0.000016859 0.000010589 -0.000002831 -0.000003873 -0.000042912 0.000062816 -0.000022305 -0.000010187 -0.000011977 -0.000011388 0.000003169 -0.000007228 0.000026720 0.000013317 -0.000009587 -0.000004816 0.000016114 0.000014222 0.000024042 -0.000014709 -0.000003968 -0.000000428 0.000009340 0.000010405 0.000007874 0.000008450 0.000004369 0.000011705 -0.000006394 -0.000007288 0.000005593 0.000005161 -0.000001944 -0.000007897 -0.000000265 0.000002611 -0.000005323 -0.000006096 0.000013296 0.000000909 -0.000011736 0.000000470 -0.000001226 -0.000000581 -0.000008000 -0.000000014 0.000000085 0.000002173 -0.000004908 -0.000001465 0.000007432 -0.000000894 0.000004563 0.000007838 0.000007237 0.000009442 0.000000339 -0.000005369 0.000004920 0.000000002 0.000011024 -0.000004824 -0.000001890 -0.000002247 -0.000006322 0.000001648 -0.000000454 -0.000001722 0.000000643 0.000000833 -0.000003788 -0.000012232 0.000005456 -0.000010137 -0.000000552 0.000001137 0.000006657 0.000003238 -0.000010707 0.000001648 -0.000006173 0.000005654 0.000001900 -0.000000865 -0.000002161 0.000001880 -0.000007287 0.000007735 -0.000002086 0.000003953 -0.000004654 0.000004607 0.000001529 0.000000247 -0.000031373 0.000009255 -0.000043723 -0.000048141 0.000008640 0.000021502 268.2273999999999 AuxInfo=1/0/N:15,22,21,20,19,18,16,17,11,14,10,12,7,5,6,3,4,13,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43NNC3C3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1s3;s1;;s8;s4s7;s4;s2s5;s8;s9s11;s3;s9;s8;s13;s13;s16s18;s17;s19s21;s5;s5;s6;s7;s10;s11;s12;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000146080 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H21N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2273999999999 1 1 AuxInfo=1/0/N:15,22,21,20,19,18,16,17,11,14,10,12,7,5,6,3,4,13,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43NNC3C3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1s3;s1;;s8;s4s7;s4;s2s5;s8;s9s11;s3;s9;s8;s13;s13;s16s18;s17;s19s21;s5;s5;s6;s7;s10;s11;s12;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11182.inp" -scrdir="/scratch/" chk=000146080-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 000146080 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000044 0.101783 0.026308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.313846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.1342300142 262 612 262 77 77 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:15,22,21,20,19,18,16,17,11,14,10,12,7,5,6,3,4,13,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43NNC3C3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1s3;s1;;s8;s4s7;s4;s2s5;s8;s9s11;s3;s9;s8;s13;s13;s16s18;s17;s19s21;s5;s5;s6;s7;s10;s11;s12;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.806282 0.000000 2.440791 5.889527 0.000000 2.852464 6.490817 1.450498 0.000000 1.491955 2.483359 3.796332 4.341674 0.000000 1.382872 4.592270 1.397414 2.454694 2.492441 0.000000 1.381258 4.605925 2.813189 2.467180 2.493704 2.383918 0.000000 7.683616 11.200147 6.326292 5.047610 9.119798 7.493556 6.729738 0.000000 6.668043 10.217779 5.055345 3.885801 8.142220 6.305201 5.881541 1.462038 0.000000 2.409012 5.882961 2.452941 1.435989 3.774344 2.767975 1.388449 5.367409 4.494128 0.000000 4.301063 7.901887 2.515975 1.448721 5.790111 3.781454 3.806063 3.839625 2.541391 2.537660 0.000000 2.545917 1.445397 4.543698 5.087992 1.572289 3.328519 3.342879 9.808271 8.796031 4.534299 6.481723 0.000000 9.066060 12.578277 7.553552 6.353287 10.517578 8.788446 8.152194 1.452324 2.506449 6.778909 5.042915 11.171309 0.000000 5.235586 8.802140 3.817122 2.519760 6.702196 4.970690 4.428277 2.535212 1.455425 3.042250 1.386550 7.392163 3.846325 0.000000 3.803098 6.910882 1.513436 2.593806 4.991961 2.506657 4.324964 6.695096 5.303334 3.868548 2.988354 5.638123 7.736789 4.366154 0.000000 7.310305 10.806971 5.352254 4.462409 8.793484 6.708148 6.727376 2.479837 1.419235 5.373629 3.020813 9.366886 2.841586 2.496120 5.212109 0.000000 7.614212 11.039497 6.674230 5.289609 8.965662 7.668881 6.500844 1.432076 2.552879 5.241427 4.368874 9.712681 2.466771 3.002528 7.307844 3.818030 0.000000 9.500941 13.010448 7.705125 6.677226 10.980873 9.030792 8.740378 2.494217 2.864464 7.352274 5.259438 11.575749 1.430582 4.319219 7.621275 2.437537 3.780219 0.000000 10.152205 13.623077 8.812890 7.547125 11.568560 9.991210 9.139033 2.499683 3.822924 7.803420 6.315692 12.244448 1.434448 5.033853 9.087499 4.275956 2.831851 2.483972 0.000000 8.725171 12.202281 6.737673 5.877082 10.207915 8.105236 8.122937 2.873261 2.478371 6.758483 4.434033 10.759787 2.463970 3.804506 6.480446 1.414909 4.303424 1.401371 3.770242 0.000000 8.866946 12.206399 8.050082 6.657120 10.167560 9.003656 7.693400 2.468489 3.827360 6.500989 5.768011 10.918011 2.833167 4.401608 8.698177 4.946675 1.399665 4.263628 2.438556 5.131155 0.000000 10.071926 13.461262 9.033583 7.682069 11.419900 10.091864 8.947772 2.875089 4.336177 7.693090 6.621442 12.137312 2.460133 5.260843 9.512579 5.140315 2.458578 3.762240 1.394610 4.923653 1.427909 0.000000 2.122505 2.728834 4.017095 4.833132 1.102577 2.634275 3.342230 9.732850 8.692818 4.506962 6.254543 2.198797 11.107841 7.279422 4.976499 9.252918 9.646068 11.500669 12.200358 10.661880 10.873969 12.102795 0.000000 2.122708 2.732044 4.539506 4.839215 1.102452 3.346193 2.631502 9.308541 8.469459 4.004153 6.267120 2.199340 10.741011 7.014397 5.837080 9.264048 8.985083 11.332960 11.692719 10.672610 10.097568 11.413405 1.783596 0.000000 2.102251 4.405833 2.177045 3.461030 2.628017 1.092533 3.347081 8.467210 7.227025 3.858819 4.686933 3.341985 9.721615 5.948629 2.725976 7.503231 8.703781 9.874825 10.959631 8.871511 10.047762 11.110174 2.352982 3.609597 0.000000 2.108701 4.441384 3.903845 3.471311 2.643555 3.352393 1.091970 7.237597 6.556700 2.180622 4.714148 3.375705 8.678225 5.128196 5.414281 7.523226 6.814313 9.391549 9.547562 8.889215 7.888266 9.210417 3.618294 2.362283 4.206436 0.000000 3.376551 6.602819 3.460470 2.205197 4.617091 3.858523 2.124857 4.768927 4.144903 1.091798 2.803237 5.301715 6.203594 2.775982 4.784741 5.228947 4.439800 6.942882 7.101584 6.538651 5.620075 6.865264 5.432792 4.665393 4.948274 2.480178 0.000000 4.874370 8.400227 2.678465 2.165226 6.335884 4.068465 4.631512 4.218865 2.789032 3.484104 1.094080 6.987191 5.205276 2.137244 2.544192 2.731278 5.014838 5.129061 6.572560 4.081989 6.394468 7.077307 6.665660 6.936263 4.794999 5.616825 3.875522 0.000000 2.772617 2.112938 4.723247 4.973507 2.192929 3.715278 3.111061 9.370203 8.443459 4.229245 6.301662 1.107662 10.729661 7.059006 5.941260 9.088927 9.211604 11.197180 11.745892 10.459328 10.367467 11.590231 3.100582 2.537339 4.001959 2.962411 4.825344 6.914014 0.000000 2.766372 2.116530 4.216534 4.958391 2.192127 3.084371 3.723030 9.781077 8.657052 4.698328 6.279587 1.108178 11.086050 7.312091 5.092822 9.067582 9.846614 11.356376 12.240319 10.438319 11.114163 12.258647 2.539517 3.100448 2.918019 4.027930 5.560472 6.633700 1.777099 0.000000 5.077879 8.549444 4.172165 2.739763 6.472423 5.107057 4.042673 2.699654 2.169718 2.703625 2.127637 7.184928 4.137277 1.096657 5.018580 3.444483 2.609583 4.904542 5.101508 4.637583 3.952474 5.036846 7.152011 6.625402 6.159262 4.546976 2.085380 3.092887 6.755896 7.262486 0.000000 4.464311 7.386037 2.176090 2.929123 5.663013 3.241639 4.859056 6.527161 5.078362 4.256559 2.993997 6.072391 7.459102 4.313677 1.105736 4.774434 7.293466 7.201378 8.855355 5.975230 8.686488 9.396337 5.753341 6.548287 3.490130 5.935768 5.066731 2.345939 6.259334 5.415877 5.087661 0.000000 4.462550 7.785540 2.174597 2.909361 5.701096 3.248990 4.852343 6.354161 5.006092 4.242630 2.958661 6.530617 7.326428 4.224603 1.105359 4.865588 7.011935 7.180685 8.661458 6.065851 8.369772 9.122030 5.632387 6.441534 3.502210 5.928636 5.053811 2.364640 6.837056 6.075362 4.956714 1.781370 0.000000 3.980111 6.640398 2.173208 3.507266 4.908922 2.597406 4.802477 7.792939 6.402706 4.625428 4.074529 5.501459 8.825001 5.455067 1.102010 6.266095 8.386113 8.671077 10.178544 7.495070 9.773356 10.603127 4.679002 5.840519 2.347653 5.855525 5.625392 3.635589 5.988148 4.858930 6.062291 1.780669 1.781324 0.000000 6.860101 10.274599 4.721289 4.073096 8.322339 6.102278 6.461893 3.476914 2.180380 5.185937 2.707101 8.839099 3.935619 2.718388 4.372993 1.094753 4.722899 3.416492 5.369834 2.160454 5.937646 6.216355 8.711324 8.903074 6.801721 7.354489 5.255850 2.085202 8.642389 8.435273 3.786552 3.819840 4.087102 5.382722 0.000000 6.726929 10.105633 6.042772 4.631724 8.028306 6.909607 5.560933 2.201263 2.816327 4.376068 3.963092 8.815286 3.471549 2.695304 6.854793 4.218995 1.094183 4.685533 3.925031 4.982937 2.143776 3.435366 8.731113 7.982402 7.966502 5.805259 3.515471 4.785749 8.316197 9.026707 1.965925 6.955904 6.630533 7.898870 4.953262 0.000000 10.589601 14.086202 8.755701 7.759784 12.070374 10.094734 9.834905 3.481329 3.960528 8.446797 6.334211 12.648923 2.182158 5.415178 8.597278 3.433687 4.647099 1.096076 2.696291 2.170458 4.884232 4.086851 12.582360 12.428763 10.917868 10.479963 8.025203 6.144223 12.263350 12.408468 5.982625 8.135995 8.128848 9.625133 4.320760 5.625943 0.000000 11.167359 14.643856 9.728309 8.506958 12.597924 10.947679 10.184316 3.484345 4.688259 8.835105 7.220287 13.252796 2.183541 5.990560 9.898859 4.890418 3.927539 2.694796 1.095771 4.092439 3.438984 2.167081 13.213835 12.751641 11.891446 10.617042 8.159917 7.372121 12.757246 13.208216 6.141731 9.606823 9.440989 10.980303 5.960941 5.020725 2.441616 0.000000 9.318052 12.725068 7.187801 6.498597 10.787525 8.574666 8.835667 3.967302 3.461579 7.505516 5.079438 11.285116 3.456117 4.672011 6.719178 2.176904 5.397465 2.169640 4.651660 1.094091 6.196828 5.892071 11.182515 11.333528 9.249589 9.662360 7.390508 4.527709 11.034183 10.869372 5.586480 6.107421 6.299546 7.658550 2.477697 6.063331 2.504629 4.786505 0.000000 9.035325 12.242969 8.495322 7.085963 10.246568 9.323736 7.795347 3.456606 4.712735 6.723932 6.375793 11.021856 3.928221 5.048373 9.280569 5.927284 2.162976 5.358626 3.426175 6.202564 1.095085 2.185583 10.984616 10.059141 10.384646 7.846175 5.769735 7.111070 10.439216 11.322974 4.403343 9.353421 8.984716 10.329842 6.872539 2.457052 5.960445 4.339833 7.275925 0.000000 11.033869 14.369866 10.083884 8.719488 12.349587 11.110545 9.872115 3.969283 5.430481 8.657270 7.695202 13.071966 3.455655 6.329616 10.590983 6.207283 3.444284 4.648454 2.166752 5.895983 2.189625 1.094307 13.049665 12.286247 12.138202 10.065130 7.785554 8.167528 12.496008 13.236259 6.042948 10.488350 10.189869 11.678813 7.289938 4.325794 4.786946 2.507094 6.812486 2.512254 0.000000 4.431976 1.015832 6.638827 7.082445 3.128585 5.383274 5.002711 11.586774 10.692928 6.308112 8.483456 2.140956 12.979333 9.273198 7.755263 11.366478 11.324474 13.490788 13.956449 12.755078 12.425057 13.711392 3.524675 3.062510 5.315017 4.623518 6.899579 9.067147 2.372644 2.950436 8.917710 8.210500 8.616845 7.559419 10.900190 10.361901 14.567462 14.991859 13.327179 12.385710 14.577111 0.000000 4.417476 1.015913 6.293297 7.068036 3.111117 4.972580 5.385672 11.910474 10.856720 6.617685 8.465154 2.140998 13.266618 9.459725 7.140664 11.350920 11.828700 13.620518 14.362192 12.740180 13.033245 14.262373 3.033030 3.509337 4.568180 5.340501 7.413654 8.859721 2.956469 2.382924 9.293470 7.606567 8.036012 6.721165 10.743287 10.919451 14.687986 15.366202 13.197963 13.113220 15.195730 1.727385 0.000000 C20H21N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:15,22,21,20,19,18,16,17,11,14,10,12,7,5,6,3,4,13,9,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43NNC3C3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1s3;s1;;s8;s4s7;s4;s2s5;s8;s9s11;s3;s9;s8;s13;s13;s16s18;s17;s19s21;s5;s5;s6;s7;s10;s11;s12;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6957393 0.0957158 0.0862146 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= 15225 NPrTT= 77553 LenC2= 12195 LenP2D= 38079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.505468260591 -882.591426682118 -0.085958421526 -882.641771674832 -0.050344992714 -881.985822926129 0.655948748703 -882.766098782327 -0.780275856199 -882.814880695913 -0.048781913586 -882.822520218241 -0.007639522328 -882.823163494004 -0.000643275763 -882.823603548997 -0.000440054992 -882.823642786969 -0.000039237972 -882.823653857655 -0.000011070686 -882.823650767841 0.000003089814 -882.823655895246 -0.000005127405 -882.823651037701 0.000004857545 -882.823657614336 -0.000006576635 -882.823657878584 -0.000000264247 -882.823657879557 -0.000000000973 -882.823657880276 -0.000000000719 -882.823657880319 -0.000000000043 -882.823657880311 0.000000000009 -882.823657880 20 8.782350448011e+02 -5.134945677647e+03 1.821752744951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.55D+03 6.62D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 7.05D+02 5.19D+00. 129 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.20D+00 1.61D-01. 129 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.01D-03 2.65D-03. 78 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.20D-07 4.88D-05. 9 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.36D-11 4.37D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.33D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 682.878 8.071 255.367 11.648 9.196 111.441 1559.354 66.948 556.403 73.494 35.820 181.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5121.400S 2017-07-21T07:22:27.000+02:00 -14.21787 -14.08460 -10.09277 -10.08977 -10.07062 -10.06598 -10.06565 -10.05401 -10.05233 -10.03890 -10.02841 -10.02803 -10.02205 -10.01603 -10.01555 -10.01480 -10.01166 -10.00655 -10.00261 -10.00166 -9.99871 -9.99675 -1.05782 -0.91823 -0.90567 -0.89677 -0.86052 -0.85270 -0.83515 -0.81039 -0.78881 -0.77214 -0.77092 -0.75132 -0.72480 -0.70579 -0.68543 -0.67095 -0.65649 -0.64962 -0.62133 -0.61198 -0.59163 -0.57590 -0.57288 -0.55954 -0.55210 -0.54644 -0.54171 -0.53672 -0.52421 -0.51338 -0.50887 -0.49787 -0.49614 -0.49246 -0.48287 -0.47854 -0.47338 -0.46546 -0.46195 -0.45337 -0.45322 -0.44904 -0.43274 -0.43094 -0.42738 -0.42428 -0.39447 -0.39247 -0.38797 -0.37938 -0.37236 -0.33303 -0.32089 -0.29412 -0.28737 -0.23432 -0.18609 -0.17507 -0.14184 -0.13604 -0.08953 -0.06417 -0.05226 -0.04774 -0.04070 -0.03178 -0.02741 -0.01207 -0.01069 -0.00592 0.00051 0.00286 0.01496 0.01748 0.02723 0.02909 0.03274 0.03809 0.04229 0.04635 0.04870 0.05077 0.05376 0.05920 0.06462 0.07436 0.08247 0.09015 0.09224 0.09628 0.10777 0.11042 0.11796 0.11908 0.12410 0.13043 0.14030 0.14091 0.14768 0.15510 0.15543 0.15945 0.16891 0.17192 0.17629 0.18090 0.18814 0.18902 0.19273 0.20043 0.20698 0.21388 0.21504 0.22091 0.23376 0.23796 0.24078 0.24426 0.24509 0.24799 0.25080 0.25622 0.25839 0.26446 0.26844 0.27205 0.27871 0.28040 0.28150 0.28970 0.29487 0.30112 0.30327 0.30865 0.31146 0.31672 0.32238 0.32915 0.33687 0.34208 0.34688 0.35550 0.37157 0.38153 0.38332 0.38893 0.40009 0.40513 0.40948 0.41441 0.42847 0.43570 0.44709 0.46316 0.46979 0.48102 0.48839 0.49067 0.49892 0.51031 0.52670 0.54171 0.54980 0.55103 0.56492 0.59730 0.61239 0.62314 0.63436 0.63707 0.67983 0.69424 0.72672 0.74003 0.74932 0.77450 0.78234 0.79992 0.81460 0.83058 0.83316 0.84274 0.85398 0.86712 0.87202 0.88045 0.88477 0.90210 0.90915 0.91470 0.92226 0.94670 0.95432 0.96042 0.96489 0.97116 0.98743 1.00114 1.03938 1.05746 1.06920 1.07511 1.08717 1.09961 1.11529 1.12965 1.14786 1.15271 1.18669 1.19114 1.21109 1.22870 1.30030 1.31515 1.33790 1.35202 1.38713 1.41355 22.15661 22.28318 22.37553 22.37902 22.38203 22.42843 22.47131 22.47954 22.48069 22.50430 22.51234 22.53991 22.56612 22.58570 22.59183 22.61090 22.64807 22.66094 22.67118 22.69965 31.31789 31.34679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.057118 -0.592714 0.298203 0.368074 -0.345790 -0.342683 -0.192628 0.212590 0.360273 -0.316588 -0.304936 -0.377806 0.397059 -0.264084 -0.815676 -0.390233 -0.366557 -0.416874 -0.408158 -0.258466 -0.245682 -0.235047 0.245651 0.245542 0.281709 0.275381 0.246496 0.243060 0.234917 0.234910 0.203996 0.252890 0.258856 0.243827 0.228499 0.213755 0.259633 0.254964 0.248828 0.242926 0.250366 0.314839 0.313798 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C C C C C C C C C C C -0.057118 0.035922 0.298203 0.368074 0.145402 -0.060974 0.082753 0.212590 0.360273 -0.070092 -0.061876 0.092020 0.397059 -0.060088 -0.060103 -0.161734 -0.152802 -0.157241 -0.153194 -0.009638 -0.002756 0.015320 1.00000 -3.42711139e+00 -4.83846824e-02 8.46575930e-02 6.82877605e+02 8.07102456e+00 2.55366714e+02 1.16480702e+01 9.19632729e+00 1.11441387e+02 -14.3808 -5.6513 -3.4083 -0.0007 -0.0005 0.0005 10.9323 26.8011 31.8167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.0893 26.6631 31.6998 52.8261 63.2667 90.2578 110.0172 137.7936 157.7732 172.5904 174.7764 183.9808 193.5618 199.2989 248.5781 269.2380 295.3271 326.1859 346.1497 362.8701 370.1115 414.7373 438.9015 448.9705 467.4269 478.5309 500.0198 515.0234 525.3349 543.6896 564.6734 590.9549 634.3850 639.7292 724.9524 728.8321 743.5749 747.4531 765.5747 783.0012 783.9055 813.7899 828.7691 840.6239 873.6904 877.4334 886.2894 896.0666 931.0906 934.0812 955.2164 956.7076 965.9538 970.1096 986.1502 997.3138 1005.6476 1007.0985 1020.4358 1043.4018 1046.8926 1097.6366 1111.6022 1125.4708 1144.8132 1155.1939 1173.4636 1185.4057 1197.5816 1215.2715 1239.6783 1246.2473 1254.5519 1271.6458 1286.2100 1300.1474 1309.7280 1323.9419 1326.3201 1331.3199 1357.5933 1377.0005 1393.3840 1410.1569 1412.7109 1414.1547 1439.3564 1448.4211 1460.6510 1463.1264 1468.1870 1473.6979 1493.1844 1503.1068 1518.4247 1522.4427 1569.8925 1581.3257 1603.3411 1625.6805 1639.8168 1640.9718 2971.1315 2987.4082 3032.1068 3041.7902 3066.7609 3100.9143 3115.7038 3124.6175 3136.7594 3137.7666 3142.3095 3144.8818 3156.1480 3158.4671 3171.8784 3174.7873 3177.0725 3179.0740 3197.9749 3570.9329 3704.1248 3.9096 4.7764 3.9914 3.3927 4.4988 1.9754 4.0438 2.9513 2.6002 2.9737 1.3121 3.5855 3.3364 1.2681 2.3577 3.6000 3.0126 1.8803 1.8968 3.9207 3.4562 2.9509 3.4725 2.9867 3.1229 4.9987 5.1014 5.1062 3.7161 3.9613 3.8244 5.0408 5.7877 2.9617 4.6826 4.1285 3.9691 1.5005 1.1195 3.1382 2.2617 1.5793 1.6283 2.8760 3.7030 1.5972 1.6588 1.9621 1.4324 1.4586 1.3332 2.5236 1.3188 1.3189 4.7170 1.3782 1.3910 1.5322 4.2732 2.2739 1.5367 2.1648 1.8332 2.6063 3.2754 1.4480 1.9315 1.0965 1.2109 1.7564 2.0258 1.9121 1.3505 2.0298 1.5175 1.3048 1.8733 1.4784 1.1384 1.6452 1.2166 2.3495 2.3942 1.4729 3.7201 2.7253 2.2834 1.9849 1.6547 1.3264 1.0449 1.1126 1.4946 3.3328 3.9862 3.5579 5.3439 4.7582 4.6888 6.1631 3.0133 1.3063 1.0593 1.0385 1.1050 1.0596 1.0977 1.0986 1.1089 1.0887 1.0868 1.0874 1.0885 1.0914 1.0892 1.0925 1.0989 1.1004 1.0888 1.0937 1.0993 1.0455 1.1038 0.0000 0.0020 0.0024 0.0056 0.0106 0.0095 0.0288 0.0330 0.0381 0.0522 0.0236 0.0715 0.0736 0.0297 0.0858 0.1538 0.1548 0.1179 0.1339 0.3042 0.2789 0.2991 0.3941 0.3547 0.4020 0.6744 0.7515 0.7980 0.6042 0.6899 0.7185 1.0372 1.3723 0.7141 1.4500 1.2921 1.2930 0.4939 0.3866 1.1336 0.8189 0.6162 0.6590 1.1974 1.6654 0.7245 0.7677 0.9282 0.7317 0.7498 0.7167 1.3609 0.7250 0.7313 2.7027 0.8077 0.8289 0.9156 2.6217 1.4586 0.9923 1.5367 1.3347 1.9451 2.5292 1.1385 1.5670 0.9078 1.0233 1.5283 1.8342 1.7497 1.2523 1.9339 1.4791 1.2995 1.8934 1.5268 1.1799 1.7180 1.3212 2.6248 2.7387 1.7257 4.3743 3.2111 2.7872 2.4535 2.0800 1.6729 1.3271 1.4236 1.9633 4.4365 5.4150 4.8587 7.7597 7.0103 7.1018 9.5967 4.7740 2.0724 5.5093 5.4605 5.9855 5.7763 6.0829 6.2243 6.3425 6.2628 6.3005 6.3081 6.3326 6.3595 6.3928 6.4213 6.5139 6.5351 6.4751 6.5128 6.6240 7.8545 8.9227 0.1491 0.1842 0.0475 0.2609 0.5141 0.1945 0.2310 1.1012 0.1406 0.8130 2.9400 3.4280 2.6042 2.5625 0.7710 4.8173 17.8672 223.4470 115.0295 6.7828 31.0560 1.4924 3.2369 7.9324 3.0022 3.5805 9.9515 1.0776 12.8493 5.9773 8.2794 11.2992 9.8989 2.3636 1.7930 1.6517 9.2642 0.3708 6.2592 29.7945 59.0830 34.0499 22.3132 5.5787 0.1130 5.1116 12.7351 8.5264 12.2468 4.7667 9.7294 0.4526 44.7857 43.6817 132.5762 3.8071 0.4575 12.9172 1.2610 9.1811 7.9506 14.3319 14.7415 9.8351 202.3866 1.1785 29.5198 1.0218 17.8003 71.7915 36.5502 125.7097 1.3212 24.8049 10.7763 6.1315 2.0753 308.1738 20.0329 26.4695 69.2248 71.9700 4.6098 84.0060 53.8531 140.1157 9.7366 47.0567 13.0919 19.0448 18.2697 17.6048 104.9275 21.5508 56.5376 38.5226 891.2835 1.7280 607.1021 8.0295 35.8531 122.6413 23.6275 6.7140 16.7024 36.6172 6.5148 11.7015 8.3376 2.8617 3.0421 0.3296 0.3230 5.8521 1.1883 27.4863 22.7228 20.1738 1.2537 2.4411 0.8519 144.9362 28.2427 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 -0.02 0.03 -0.12 -0.02 -0.01 0.05 0.09 0.00 0.03 -0.01 0.00 0.04 -0.03 -0.01 0.06 0.09 0.00 0.02 -0.13 -0.01 -0.01 0.01 0.01 0.01 -0.05 0.00 0.01 -0.12 0.00 0.02 -0.01 0.03 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.02 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