Gaussian 09 GINC-KIMIK2073 CBGUSER 000105254 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:19,12,10,17,18,11,20,21,15,13,5,9,7,6,22,8,14,16,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCC3C3C3C3CC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;;s6;s10;s1s10;s3s8;s11s14;s1s2s8;s7;s7;s12;s17;s18;s4s20s21;s5;s5;s10;s10;s9;s12;s12;s11;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16540.inp" -scrdir="/scratch/" chk=000105254.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000105254 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 16 16 14 14 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 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 11 12 12 12 13 13 14 15 17 17 18 18 19 19 19 20 20 21 21 13 16 16 14 41 42 22 43 44 6 7 23 24 9 11 17 18 9 14 16 27 12 13 25 26 15 30 19 28 29 31 32 15 33 20 34 21 35 36 37 38 22 39 22 40 1.4693 1.377 1.2225 1.3809 1.0208 1.0028 1.4198 1.0101 1.01 1.5048 1.5059 1.1122 1.112 1.3857 1.4188 1.4019 1.4049 1.4144 1.422 1.4606 1.0949 1.5334 1.524 1.1087 1.1086 1.3783 1.0931 1.5264 1.1083 1.1084 1.1029 1.1028 1.4293 1.0866 1.3945 1.0895 1.3919 1.0908 1.0963 1.0963 1.0961 1.4098 1.0861 1.4119 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 14 14 41 22 22 43 6 6 6 7 7 23 5 5 9 5 5 17 9 9 14 6 6 8 12 12 12 13 13 25 6 6 15 10 10 10 19 19 28 1 1 1 10 10 31 3 3 8 11 11 14 1 1 2 7 7 20 7 7 21 12 12 12 36 36 37 17 17 22 18 18 22 4 4 20 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 16 41 42 42 43 44 44 7 23 24 23 24 24 9 11 11 17 18 18 14 16 16 8 27 27 13 25 26 25 26 26 15 30 30 19 28 29 28 29 29 10 31 32 31 32 32 8 15 15 14 33 33 2 8 8 20 34 34 21 35 35 36 37 38 37 38 38 22 39 39 22 40 40 20 21 21 116.299 120.4773 120.8798 117.1301 115.825 115.8425 111.6027 112.6058 110.7304 108.8041 108.8111 110.8227 104.7875 121.174 119.6816 119.1425 120.5879 120.1582 119.2511 119.175 120.161 120.663 121.3694 120.7294 117.9012 110.8822 110.5839 110.5885 109.7306 109.7537 105.1494 121.0799 118.797 120.1218 111.45 109.9676 109.9653 109.6863 109.6828 105.9394 103.246 107.9659 107.7457 113.8204 113.8119 109.7302 121.5705 119.3709 119.0384 120.1852 120.3427 119.4718 119.8233 112.0677 128.1081 120.7967 120.0046 119.1987 120.8191 119.4654 119.7145 111.6808 111.6769 111.1447 107.3465 107.3808 107.3748 119.6165 119.9631 120.414 119.5975 120.0385 120.3569 120.011 119.9454 119.9169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 41 41 42 42 43 43 44 44 7 7 23 23 24 24 6 6 23 23 24 24 5 5 11 11 5 5 9 9 5 5 18 18 5 5 17 17 14 14 16 16 9 9 16 16 9 9 14 14 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 6 6 30 30 10 10 10 28 28 28 29 29 29 3 3 8 8 7 7 34 34 7 7 35 35 17 17 39 39 18 18 40 40 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 13 13 13 16 16 14 14 14 14 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 9 9 9 9 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 31 32 2 8 8 15 8 15 20 21 20 21 9 11 9 11 9 11 17 18 17 18 17 18 8 27 8 27 15 30 15 30 20 34 20 34 21 35 21 35 6 27 6 27 3 15 3 15 1 2 1 2 19 28 29 19 28 29 19 28 29 1 31 32 1 31 32 1 31 32 14 33 14 33 36 37 38 36 37 38 36 37 38 11 33 11 33 22 39 22 39 22 40 22 40 4 21 4 21 4 20 4 20 178.4565 57.6254 -60.825 -0.2433 -179.9046 -6.5523 175.0954 -172.1211 9.5265 159.015 -25.0802 25.4748 -158.6204 126.1221 -54.3869 4.0455 -176.4636 -110.6102 68.8808 123.8728 -56.7407 -112.9724 66.4141 1.738 -178.8755 179.0997 -0.9828 -0.3939 179.5236 -178.9469 1.4763 0.5544 -179.0224 179.0321 -0.8774 -0.3599 179.7306 -179.1128 1.2336 0.2818 -179.3717 -0.4163 179.6639 179.2181 -0.7017 -177.2952 1.0625 3.0723 -178.57 1.6857 -177.9408 -178.6854 1.6881 -179.999 58.1413 -58.1452 -58.0442 -179.904 63.8095 58.0137 -63.846 179.8675 179.725 -63.5113 63.2289 57.273 174.0366 -59.2232 -57.8013 58.9623 -174.2975 0.1061 179.9073 179.6773 -0.5215 -60.1535 60.0643 179.9503 61.8689 -177.9133 -58.0273 177.8294 -61.9529 57.9332 177.4786 -2.3244 -0.9158 179.2812 0.45 179.5301 -179.6397 -0.5597 -0.295 -179.3276 179.3576 0.3251 175.4477 -0.4583 -3.6282 -179.5342 -175.5269 0.3817 3.5025 179.4112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12531 LenP2D= 38642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.01D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00416 0.00445 0.00448 0.00667 0.00767 0.00795 0.01298 0.01416 0.01473 0.01487 0.01497 0.01678 0.01800 0.01838 0.01878 0.01963 0.01968 0.02003 0.02035 0.02043 0.02063 0.02075 0.02088 0.02096 0.02119 0.02126 0.02128 0.02184 0.03541 0.03658 0.04276 0.04653 0.04839 0.04903 0.05295 0.05509 0.05561 0.05679 0.06386 0.06512 0.08162 0.08333 0.10374 0.11176 0.12070 0.12192 0.13535 0.13586 0.14957 0.15856 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16039 0.16069 0.16100 0.21743 0.21873 0.21907 0.22002 0.22357 0.22396 0.23037 0.23493 0.24012 0.24126 0.24584 0.24973 0.24994 0.25000 0.25008 0.25356 0.27274 0.29204 0.29782 0.30401 0.31792 0.32362 0.32391 0.32445 0.32738 0.32761 0.32773 0.32776 0.33357 0.33378 0.34097 0.34109 0.34210 0.34265 0.34483 0.34743 0.34884 0.35212 0.35252 0.35337 0.35583 0.36341 0.37486 0.39502 0.40831 0.41369 0.41671 0.42985 0.43267 0.44179 0.44387 0.44718 0.45657 0.45965 0.46644 0.46869 0.47112 0.47610 0.48805 0.49403 0.52750 0.66414 0.86832 RFO step: Lambda=-7.56989480D-07. 1 2 3 0.00204079 0.00000360 0.00000000 0.00000268 0.00000247 0.00000247 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 A76 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 2.81594 2.64252 2.40724 2.61007 1.94057 1.92092 2.64318 1.91870 1.91869 2.88722 2.88776 2.09533 2.09619 2.65218 2.69827 2.67732 2.68271 2.69635 2.72642 2.77907 2.06901 2.92352 2.88955 2.09233 2.09229 2.64343 2.07276 2.91711 2.09591 2.09580 2.09032 2.09037 2.70554 2.07319 2.66600 2.07475 2.65971 2.07326 2.09038 2.09038 2.08876 2.68987 2.07383 2.69492 2.07415 2.02060 2.05729 2.10045 2.12544 2.10874 2.10908 2.06536 2.00492 1.88882 1.90976 1.91740 1.88918 1.84737 2.12305 2.10702 2.05285 2.11735 2.11537 2.05028 2.08419 2.10991 2.08908 2.13564 2.09666 2.05089 1.94713 1.91655 1.91704 1.90771 1.90727 1.86635 2.12276 2.07565 2.08474 1.96305 1.90985 1.90989 1.91131 1.91074 1.85590 1.87095 1.89637 1.89574 1.95748 1.95755 1.88418 2.12508 2.10120 2.05691 2.11398 2.09687 2.07233 2.10910 1.98160 2.19248 2.12529 2.08176 2.07613 2.12276 2.07928 2.08113 1.93744 1.93750 1.94367 1.87887 1.88199 1.88172 2.10052 2.09411 2.08855 2.10342 2.09337 2.08639 2.11129 2.10781 2.06408 3.13736 1.01838 -1.02711 -0.00284 3.13647 0.00404 -3.14009 3.14135 -0.00278 -3.14016 -0.00171 0.00631 -3.13843 2.29578 -0.87084 0.14641 -3.02021 -1.85881 1.25775 2.24525 -0.91754 -1.90392 1.21647 0.10555 -3.05725 3.11183 -0.03004 -0.00548 3.13583 -3.10888 0.04291 0.00866 -3.12273 3.11667 -0.02336 -0.00449 3.13867 -3.11521 0.03419 0.00597 -3.12782 -0.00206 3.13980 3.14091 -0.00041 -3.13753 0.00654 0.00270 -3.13642 -0.00235 3.13682 3.14063 -0.00338 3.14016 1.01178 -1.01534 -1.02520 3.12960 1.10249 1.02255 -1.10583 -3.13294 3.13529 -1.06783 1.05596 1.01234 3.09241 -1.06700 -1.02462 1.05545 -3.10396 -0.00423 3.14013 3.12712 -0.01171 -1.04213 1.04701 -3.13930 1.08543 -3.10862 -1.01174 3.11385 -1.08020 1.01668 3.14053 -0.00379 -0.00350 3.13536 -0.00021 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-0.00005 -0.00003 -0.00005 -0.00010 -0.00009 -0.00009 -0.00015 0.00005 -0.00023 0.00000 0.00007 -0.00001 -0.00004 -0.00004 -0.00007 -0.00004 0.00008 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00012 -0.00002 -0.00011 -0.00003 -0.00006 -0.00006 -0.00008 0.00004 -0.00003 0.00006 -0.00003 -0.00011 -0.00010 -0.00027 0.00038 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00007 0.00021 -0.00014 0.00019 -0.00006 -0.00012 0.00021 -0.00009 0.00013 -0.00008 -0.00005 0.00002 -0.00004 0.00002 -0.00032 -0.00004 -0.00004 0.00013 0.00015 0.00014 0.00003 0.00003 -0.00006 -0.00005 0.00009 0.00006 -0.00006 -0.00006 0.00002 -0.00003 -0.00005 -0.00004 0.00014 0.00010 -0.00012 0.00003 0.00019 -0.00022 0.00011 -0.00007 -0.00004 -0.00025 0.00015 0.00010 0.00006 -0.00002 -0.00004 0.00003 -0.00004 0.00001 -0.00004 -0.00006 -0.00004 0.00000 0.00008 0.00007 0.00014 -0.00006 -0.00008 0.00016 -0.00008 -0.00008 0.00015 0.00014 -0.00029 -0.00040 -0.00051 -0.00032 -0.00003 0.00110 -0.00207 -0.00261 0.00098 0.00044 0.00126 0.00116 -0.00091 -0.00101 -0.00015 -0.00043 -0.00003 -0.00032 -0.00025 -0.00054 0.00203 0.00177 0.00192 0.00166 0.00210 0.00184 -0.00025 0.00028 0.00003 0.00055 0.00014 0.00024 -0.00014 -0.00004 -0.00024 -0.00034 0.00000 -0.00010 0.00028 0.00035 0.00004 0.00010 0.00035 -0.00016 0.00088 0.00037 -0.00115 -0.00062 -0.00166 -0.00114 -0.00260 -0.00140 -0.00207 -0.00088 0.00001 0.00006 -0.00005 -0.00007 -0.00002 -0.00013 0.00006 0.00010 0.00000 -0.00019 -0.00019 -0.00017 -0.00001 -0.00002 0.00000 -0.00034 -0.00034 -0.00033 -0.00014 0.00006 -0.00024 -0.00004 -0.00002 -0.00009 -0.00007 0.00002 -0.00005 -0.00003 -0.00002 -0.00009 -0.00007 0.00104 0.00084 0.00052 0.00032 -0.00006 -0.00029 0.00004 -0.00019 -0.00001 0.00010 -0.00008 0.00003 -0.00001 0.00008 0.00022 0.00031 0.00004 -0.00005 -0.00007 -0.00016 2.81592 2.64288 2.40741 2.61002 1.94065 1.92081 2.64325 1.91860 1.91859 2.88717 2.88774 2.09529 2.09616 2.65213 2.69817 2.67723 2.68263 2.69620 2.72646 2.77884 2.06901 2.92359 2.88954 2.09229 2.09225 2.64336 2.07272 2.91719 2.09590 2.09579 2.09031 2.09039 2.70553 2.07317 2.66588 2.07472 2.65959 2.07323 2.09032 2.09031 2.08868 2.68991 2.07380 2.69498 2.07412 2.02049 2.05719 2.10018 2.12582 2.10873 2.10910 2.06535 2.00491 1.88878 1.90975 1.91735 1.88911 1.84758 2.12292 2.10721 2.05279 2.11723 2.11558 2.05018 2.08432 2.10984 2.08903 2.13566 2.09662 2.05091 1.94681 1.91651 1.91700 1.90783 1.90742 1.86649 2.12279 2.07568 2.08468 1.96300 1.90994 1.90995 1.91125 1.91069 1.85592 1.87092 1.89632 1.89570 1.95761 1.95765 1.88405 2.12511 2.10138 2.05669 2.11409 2.09681 2.07229 2.10885 1.98176 2.19258 2.12535 2.08174 2.07610 2.12278 2.07924 2.08114 1.93741 1.93744 1.94363 1.87887 1.88206 1.88179 2.10066 2.09405 2.08847 2.10358 2.09329 2.08631 2.11143 2.10795 2.06380 3.13696 1.01786 -1.02743 -0.00287 3.13757 0.00197 3.14048 -3.14085 -0.00234 -3.13890 -0.00055 0.00539 -3.13944 2.29563 -0.87127 0.14637 -3.02053 -1.85906 1.25721 2.24728 -0.91577 -1.90200 1.21813 0.10765 -3.05540 3.11158 -0.02977 -0.00545 3.13638 -3.10874 0.04314 0.00852 -3.12277 3.11643 -0.02370 -0.00449 3.13857 -3.11492 0.03454 0.00601 -3.12771 -0.00171 3.13965 -3.14139 -0.00004 -3.13867 0.00592 0.00104 -3.13755 -0.00495 3.13542 3.13855 -0.00426 3.14017 1.01183 -1.01539 -1.02527 3.12958 1.10236 1.02261 -1.10573 -3.13295 3.13511 -1.06801 1.05578 1.01233 3.09239 -1.06700 -1.02496 1.05510 -3.10428 -0.00437 3.14019 3.12687 -0.01175 -1.04214 1.04692 -3.13937 1.08545 -3.10867 -1.01177 3.11383 -1.08029 1.01661 3.14157 -0.00295 -0.00298 3.13568 -0.00027 3.14032 3.13986 -0.00273 -0.00279 3.14090 3.13092 -0.00857 -3.14116 0.00360 0.00143 -3.13700 -3.14054 -0.00210 -0.00103 3.13740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000039 0.007243 0.002040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207040e-06 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 11 12 12 12 13 13 14 15 17 17 18 18 19 19 19 20 20 21 21 13 16 16 14 41 42 22 43 44 6 7 23 24 9 11 17 18 9 14 16 27 12 13 25 26 15 30 19 28 29 31 32 15 33 20 34 21 35 36 37 38 22 39 22 40 1.4901 1.3984 1.2739 1.3812 1.0269 1.0165 1.3987 1.0153 1.0153 1.5279 1.5281 1.1088 1.1093 1.4035 1.4279 1.4168 1.4196 1.4268 1.4428 1.4706 1.0949 1.5471 1.5291 1.1072 1.1072 1.3988 1.0969 1.5437 1.1091 1.1091 1.1062 1.1062 1.4317 1.0971 1.4108 1.0979 1.4075 1.0971 1.1062 1.1062 1.1053 1.4234 1.0974 1.4261 1.0976 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 14 14 41 22 22 43 6 6 6 7 7 23 5 5 9 5 5 17 9 9 14 6 6 8 12 12 12 13 13 25 6 6 15 10 10 10 19 19 28 1 1 1 10 10 31 3 3 8 11 11 14 1 1 2 7 7 20 7 7 21 12 12 12 36 36 37 17 17 22 18 18 22 4 4 20 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 16 41 42 42 43 44 44 7 23 24 23 24 24 9 11 11 17 18 18 14 16 16 8 27 27 13 25 26 25 26 26 15 30 30 19 28 29 28 29 29 10 31 32 31 32 32 8 15 15 14 33 33 2 8 8 20 34 34 21 35 35 36 37 38 37 38 38 22 39 39 22 40 40 20 21 21 115.7717 117.874 120.3468 121.7787 120.8219 120.8413 118.3363 114.8736 108.2217 109.4209 109.859 108.2423 105.8464 121.6419 120.7234 117.6198 121.3153 121.2019 117.4722 119.4153 120.8892 119.6955 122.3632 120.1296 117.5072 111.5625 109.81 109.8382 109.3035 109.2784 106.9337 121.6252 118.9257 119.4465 112.4746 109.4266 109.4287 109.5099 109.4776 106.3355 107.1975 108.654 108.618 112.1552 112.1596 107.9553 121.7581 120.3896 117.8522 121.122 120.142 118.7357 120.8425 113.5375 125.6199 121.7701 119.2762 118.9537 121.625 119.1339 119.2397 111.0074 111.0104 111.364 107.6514 107.8298 107.8147 120.3512 119.984 119.6649 120.5173 119.941 119.5416 120.9678 120.7686 118.2633 -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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 16 16 16 13 13 41 41 42 42 43 43 44 44 7 7 23 23 24 24 6 6 23 23 24 24 5 5 11 11 5 5 9 9 5 5 18 18 5 5 17 17 14 14 16 16 9 9 16 16 9 9 14 14 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 6 6 30 30 10 10 10 28 28 28 29 29 29 3 3 8 8 7 7 34 34 7 7 35 35 17 17 39 39 18 18 40 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 13 13 13 16 16 14 14 14 14 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 9 9 9 9 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 31 32 2 8 8 15 8 15 20 21 20 21 9 11 9 11 9 11 17 18 17 18 17 18 8 27 8 27 15 30 15 30 20 34 20 34 21 35 21 35 6 27 6 27 3 15 3 15 1 2 1 2 19 28 29 19 28 29 19 28 29 1 31 32 1 31 32 1 31 32 14 33 14 33 36 37 38 36 37 38 36 37 38 11 33 11 33 22 39 22 39 22 40 22 40 4 21 4 21 4 20 4 179.7575 58.3488 -58.8491 -0.1627 179.7062 0.2314 180.0859 -180.0137 -0.1592 -179.9178 -0.0982 0.3614 -179.819 131.5385 -49.8954 8.3884 -173.0455 -106.5021 72.064 128.6432 -52.5714 -109.0866 69.6988 6.0474 -175.1672 178.2948 -1.7213 -0.3141 179.6698 -178.1259 2.4585 0.4964 -178.9192 178.572 -1.3382 -0.257 179.8328 -178.4881 1.9589 0.3423 -179.2107 -0.1181 179.8976 -180.039 -0.0233 -179.7671 0.3748 0.1547 -179.7034 -0.1348 179.7267 179.9446 -0.1939 179.9179 57.9706 -58.1744 -58.7396 179.3131 63.1681 58.5878 -63.3594 -179.5045 179.639 -61.182 60.5018 58.0028 177.1818 -61.1344 -58.7063 60.4727 -177.8436 -0.2421 179.9164 179.1705 -0.6709 -59.7094 59.989 -179.8687 62.1906 -178.1109 -57.9687 178.4107 -61.8909 58.2514 179.9393 -0.2171 -0.2006 179.643 -0.0119 179.944 179.8986 -0.1455 -0.1592 179.9542 179.3933 -0.4932 -179.9745 0.2014 0.0694 -179.7547 -179.9422 -0.1178 -0.0552 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 276.2047999999998 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5.945461 7.365590 9.955438 14.694682 10.076995 9.695668 11.196447 8.345021 8.405924 3.533611 10.816136 2.201774 4.739683 9.653063 10.802451 7.162079 12.412477 11.207049 1.105326 13.497322 12.384050 13.502046 9.224643 10.537942 3.825020 3.823519 7.533156 2.525525 2.526783 11.817872 4.957030 4.953331 11.790537 12.605817 10.393901 1.787215 1.787043 0.000000 9.743814 10.686475 9.538511 2.697497 4.744658 5.838978 3.458648 8.264914 7.135786 11.374250 5.872636 12.893162 11.176389 8.287815 7.157643 9.599544 2.177645 3.912506 13.335938 1.097424 3.444123 2.185567 5.324122 4.702722 11.047334 10.865862 7.446532 13.307066 13.454492 5.065645 11.598140 11.778846 7.451580 2.490755 5.009567 12.948759 13.105375 14.437215 0.000000 8.009534 8.795702 7.984104 2.694148 4.742310 5.160718 3.457380 6.790960 5.959412 9.557642 5.305131 10.957723 9.270348 6.912002 6.197245 7.855571 3.909409 2.174329 11.510149 3.443024 1.097593 2.186773 5.025167 5.588137 9.651672 8.822092 6.234513 11.036150 11.707962 5.035623 9.308403 10.110504 6.613255 5.007289 2.491202 10.949703 11.634014 12.537279 4.355774 0.000000 3.883142 1.884724 1.026904 10.590803 6.354134 4.843474 7.250457 2.640015 4.054704 6.036584 4.532437 7.053162 4.569561 2.070860 3.358063 2.504632 8.415681 7.246047 8.490850 9.415432 8.374576 9.415836 6.655794 6.818913 6.350742 6.349628 4.748104 7.020104 7.022877 5.486522 4.467135 4.471427 3.688397 8.692321 6.533377 8.759069 8.762389 9.250116 10.340857 8.602350 0.000000 5.304789 3.618533 1.016505 10.004124 6.357648 4.853531 7.025605 3.386905 4.563914 7.619653 4.035284 8.743562 6.218299 2.087978 2.643358 3.916550 8.012901 7.045259 10.135496 8.892953 8.022447 8.914829 6.932491 6.739476 7.840175 7.839879 5.509970 8.742316 8.744141 4.737502 6.160993 6.165333 2.432247 8.281300 6.510684 10.347233 10.350190 10.945326 9.734506 8.280971 1.785297 0.000000 10.348704 11.122917 10.047061 1.015333 6.381140 7.064082 4.872380 8.992647 8.090739 11.896168 7.034632 13.316591 11.656289 8.973212 8.020137 10.169430 4.562399 4.070770 13.787817 3.377589 2.671966 2.107746 6.774034 6.942774 11.897055 11.160854 8.396945 13.447544 14.062553 6.441199 11.750819 12.464609 8.248681 5.512696 4.776949 13.200471 13.833937 14.829062 3.709586 2.477587 10.772561 10.209873 0.000000 10.930813 11.770627 10.579894 1.015329 6.384552 7.275724 4.875183 9.477206 8.466404 12.521790 7.216798 13.995316 12.310005 9.432102 8.338258 10.755196 4.076045 4.563437 14.432953 2.674508 3.378446 2.107939 6.866964 6.677764 12.375717 11.862375 8.785987 14.248687 14.677089 6.454726 12.542392 13.040804 8.534439 4.781077 5.513940 13.907288 14.352536 15.506977 2.484017 3.706456 11.371986 10.715281 1.743679 0.000000 0.4005806 0.1033237 0.0875192 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12281 LenP2D= 37839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.28D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.387654067439 -957.548299065530 -0.160644998091 -957.724973995464 -0.176674929934 -956.639355725694 1.085618269770 -957.708414460304 -1.069058734609 -957.834452416787 -0.126037956483 -957.835370309415 -0.000917892628 -957.835565076216 -0.000194766801 -957.835626176710 -0.000061100495 -957.835677427976 -0.000051251266 -957.835681210551 -0.000003782575 -957.835679223592 0.000001986959 -957.835682058998 -0.000002835406 -957.835682125779 -0.000000066780 -957.835682127547 -0.000000001769 -957.835682127675 -0.000000000128 -957.835682127737 -0.000000000062 -957.835682128 17 9.539368702768e+02 -5.539459920598e+03 1.974008794322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 6.81973106e-01 -4.88323333e-01 -1.79890595e-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 44 8 8 7 7 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 1 0.009378508 -0.009807309 0.008398134 -0.045566879 0.040283344 -0.036202883 -0.008117259 -0.003830630 -0.004024108 -0.007635252 -0.003997422 0.007408293 -0.002769539 -0.005458203 0.012797151 0.003718672 -0.002845076 0.004494919 -0.003723029 0.002182168 0.008853144 0.000015448 -0.000819619 0.000385148 -0.005781931 -0.005124762 0.000968027 -0.003584740 -0.000192175 -0.000783794 0.008706561 -0.004988989 0.004907401 -0.002167896 -0.000083785 -0.000582216 0.007931973 -0.002982873 0.003796401 -0.002214709 0.011522884 -0.004597444 -0.009439303 0.003541851 -0.004411676 0.038015371 -0.022597678 0.024574570 0.000606457 0.001023530 0.003913042 -0.005445869 -0.001674297 -0.001440063 -0.004428673 -0.004455227 0.000932819 0.003614752 -0.000314484 -0.001738486 0.001984903 -0.000555337 -0.001819324 0.015848818 0.000467737 -0.011283407 -0.002631985 0.003213300 -0.001637834 0.003361615 -0.001202680 -0.001996856 -0.002398251 0.001840063 -0.000511795 -0.001828824 0.000938504 -0.002307389 0.000982974 0.000871213 -0.000125355 0.000521229 0.000031907 -0.000676690 0.000194355 0.000638047 0.000543475 0.002295854 0.000753325 -0.000150460 -0.004445143 -0.001669006 -0.000678336 -0.004741278 -0.001519835 -0.000411448 0.000890502 0.006253797 -0.002599928 -0.000731746 0.001850837 0.004669142 -0.003652830 -0.000580593 -0.001235768 0.004665827 -0.003158232 -0.003346964 0.001831459 0.001659580 0.006066936 -0.005471487 -0.003512381 0.000130975 0.007150239 0.001355577 0.001571992 0.000690648 -0.002929341 -0.006562149 -0.001709242 -0.005407991 0.003626531 0.008204746 0.011310852 -0.003137742 -0.002486533 -0.004294103 -0.011466228 0.010361490 0.004263510 0.005690246 0.045566879 0.008900045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.850052005673 -957.850110563334 -0.000058557661 -957.850109609956 0.000000953378 -957.850110874222 -0.000001264266 -957.850110899337 -0.000000025116 -957.850110921183 -0.000000021845 -957.850110921793 -0.000000000610 -957.850110921801 -0.000000000008 -957.850110921860 -0.000000000059 -957.850110922 9 9.529506706807e+02 -5.481916854077e+03 1.945892534193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791588 -18.747129 -14.000967 -13.997980 -10.015466 -9.953475 -9.944533 -9.941781 -9.908706 -9.900223 -9.897707 -9.897465 -9.896348 -9.895872 -9.893490 -9.892424 -9.892330 -9.892038 -9.890347 -9.890264 -9.889846 -9.882993 -0.992386 -0.913472 -0.837293 -0.832158 -0.765769 -0.750856 -0.724678 -0.697557 -0.684568 -0.662349 -0.656423 -0.649647 -0.598171 -0.589269 -0.561390 -0.546852 -0.537148 -0.522519 -0.519553 -0.496599 -0.472240 -0.465751 -0.465205 -0.456303 -0.440339 -0.434543 -0.410429 -0.404915 -0.395502 -0.393469 -0.389705 -0.375977 -0.373149 -0.370150 -0.366426 -0.361835 -0.360772 -0.349861 -0.338644 -0.331517 -0.324345 -0.318784 -0.309599 -0.306432 -0.302315 -0.296480 -0.293870 -0.286295 -0.282929 -0.282466 -0.263420 -0.252100 -0.243336 -0.221111 -0.219042 -0.212487 -0.170504 -0.159974 -0.068962 -0.025967 -0.013853 -0.005040 0.016047 0.058386 0.062087 0.078650 0.090222 0.091340 0.103873 0.106092 0.109740 0.113752 0.117646 0.128675 0.130060 0.138681 0.140860 0.149999 0.153753 0.156050 0.160455 0.162927 0.164254 0.169675 0.175118 0.176975 0.177381 0.184701 0.191232 0.192401 0.198752 0.205163 0.208045 0.218210 0.222521 0.235066 0.241308 0.247527 0.249550 0.251970 0.258304 0.266013 0.274910 0.277694 0.278448 0.279659 0.288310 0.290688 0.299736 0.304382 0.309465 0.311967 0.317900 0.324043 0.333177 0.334518 0.343233 0.348601 0.351704 0.357826 0.360559 0.365005 0.367760 0.371418 0.376477 0.385396 0.390966 0.396642 0.405852 0.407350 0.411830 0.413287 0.417647 0.421845 0.426623 0.435932 0.442788 0.446337 0.447502 0.458171 0.462426 0.466983 0.474786 0.479840 0.486102 0.497063 0.498718 0.514689 0.520111 0.531451 0.539084 0.550808 0.560880 0.565425 0.596434 0.611484 0.631494 0.634187 0.643179 0.655613 0.662030 0.680745 0.685427 0.712783 0.719112 0.732235 0.742803 0.760215 0.774306 0.809812 0.814647 0.828421 0.836180 0.849486 0.853966 0.855775 0.893659 0.910745 0.916451 0.936966 0.944040 0.949681 0.961327 0.962582 0.970423 0.985032 0.986542 0.999562 1.018848 1.023550 1.035987 1.045819 1.053043 1.079504 1.081256 1.091841 1.098207 1.123150 1.128582 1.131200 1.141146 1.147267 1.172764 1.183760 1.198447 1.209586 1.218029 1.221856 1.248406 1.305376 1.362764 1.381985 1.400899 1.432138 1.445570 1.448903 1.480007 1.491397 1.696220 1.782566 22.283283 22.363116 22.490414 22.519081 22.554321 22.574820 22.592005 22.594656 22.615942 22.638352 22.649770 22.664332 22.698587 22.707694 22.730851 22.744186 22.795159 22.805552 31.499135 31.510446 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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 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|44 H 1S|2S 1.13238 0.85929 0.94801 0.90536 1.08471 1.09582 1.23884 0.30278 0.28460 0.43672 1.13249 0.85923 0.96557 0.87479 1.15788 1.17230 1.05670 0.33434 0.39174 0.38014 1.15906 0.83133 0.81575 0.76709 1.01624 1.00914 1.12512 0.25083 0.25780 0.44862 1.15902 0.83143 0.80918 0.75508 0.95418 1.20102 1.00163 0.19910 0.53378 0.25295 1.17422 0.81411 0.71790 0.73647 0.88356 0.90875 0.89918 0.16174 0.23686 0.20270 1.17435 0.81400 0.74940 0.38821 0.90506 0.87379 0.81615 -0.21551 -0.18726 0.10973 1.17436 0.81405 0.74933 0.39161 0.89445 0.80657 0.89030 -0.17032 0.16580 -0.24439 1.17422 0.81390 0.73944 0.47205 0.87964 0.89111 0.87481 -0.02145 -0.06417 0.17018 1.17438 0.81387 0.74826 0.61776 0.91629 0.90723 0.78803 0.14591 0.24904 0.23120 1.17428 0.81423 0.72577 0.61179 0.88259 0.86838 0.91614 0.11652 0.08339 0.17860 1.17442 0.81397 0.75534 0.55946 0.93751 0.88328 0.78147 0.18261 0.08769 0.18629 1.17430 0.81432 0.72394 0.60725 0.86796 0.87364 0.91025 0.12157 0.08543 0.16417 1.17444 0.81414 0.74855 0.61327 0.70270 0.90711 0.96553 0.04869 0.08844 0.18497 1.17444 0.81392 0.76638 0.36669 0.90121 0.86759 0.78287 -0.06127 -0.04891 0.11935 1.17431 0.81412 0.74443 0.53851 0.89152 0.90530 0.83962 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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 O O N N 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 H -0.288503 -0.325174 -0.680991 -0.697381 -0.735490 0.572072 0.528239 0.070276 -0.591968 -0.371674 -0.362049 -0.342828 -0.247841 0.317722 -0.404534 0.196364 -0.453845 -0.371152 -0.688889 -0.413130 -0.411904 0.480702 0.224915 0.218949 0.207266 0.207104 0.271938 0.196048 0.196314 0.242761 0.220463 0.220293 0.216534 0.225530 0.235713 0.211854 0.211945 0.217499 0.211893 0.212416 0.371870 0.297962 0.301725 0.300981 0.00000 8.92751415e-01 -1.42635886e-01 -3.52509458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2691 -0.3625 -0.8960 2.4664 -98.8734 -121.0916 -124.1663 4.3302 -9.0567 -0.8115 15.8370 -6.3811 -9.4559 4.3302 -9.0567 -0.8115 232.0504 124.0859 33.3448 -29.9797 -54.3493 -23.4506 32.7673 16.2819 -24.1249 31.7625 -9773.4469 -2772.3485 -827.4215 -644.0616 -138.9006 -549.2109 180.6614 301.4618 349.6231 -2578.3257 -1993.9364 -583.8143 293.9942 136.4470 -260.4306 0 -957.8501109 5.973E-9 6.701E-5 11.7744213,-4.7442265,-7.0301947,3.2193925,-6.7334157,-0.6033302 C01 [X(C18H22N2O2)] 0.8927514 -0.1426359 -0.3525095 @ -0.000090134 -0.000201894 0.000023247 -0.000185748 0.000063746 -0.000051237 -0.000006847 0.000142740 0.000019366 0.000079495 -0.000043065 -0.000032376 -0.000036031 -0.000035248 0.000078149 0.000052087 0.000050102 -0.000028725 -0.000019410 -0.000001886 -0.000068926 -0.000022234 -0.000128375 -0.000024166 -0.000030745 0.000020941 -0.000062911 0.000155916 0.000001774 0.000036450 -0.000062495 -0.000013006 -0.000006776 -0.000042429 0.000070491 -0.000046820 -0.000050453 -0.000053391 -0.000023978 -0.000034261 0.000149764 -0.000052721 0.000033129 -0.000085829 0.000057653 0.000378751 0.000223572 0.000186786 0.000024565 -0.000037687 -0.000034530 0.000080082 0.000010465 -0.000017665 -0.000021633 -0.000085112 0.000033244 -0.000125338 -0.000000018 0.000048770 -0.000105014 0.000024141 0.000087634 0.000061263 -0.000012140 -0.000023013 0.000017281 0.000009746 -0.000012069 0.000008812 0.000023884 -0.000028995 -0.000019989 -0.000008383 -0.000015268 -0.000029869 0.000000575 0.000005445 0.000001217 0.000005419 0.000014411 -0.000003279 -0.000007761 0.000011070 0.000000276 -0.000012996 0.000000106 -0.000017785 0.000000316 -0.000013801 0.000000433 0.000025839 0.000006589 0.000001522 0.000016973 -0.000012064 0.000001222 -0.000010736 0.000020994 0.000004608 -0.000006833 -0.000017697 0.000016355 0.000008756 0.000009051 -0.000017820 0.000031980 0.000014304 -0.000003727 0.000005250 -0.000040826 0.000036885 0.000026171 -0.000004767 -0.000020305 0.000006401 -0.000013546 -0.000002194 0.000011954 0.000019708 -0.000014266 -0.000125072 -0.000094495 0.000046340 -0.000088318 0.000044525 0.000007249 0.000031585 0.000048959 -0.000045484 -0.000004833 -0.000039092 276.2047999999998 AuxInfo=1/0/N:19,12,10,17,18,11,20,21,15,13,5,9,7,6,22,8,14,16,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCC3C3C3C3CC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;;s6;s10;s1s10;s3s8;s11s14;s1s2s8;s7;s7;s12;s17;s18;s4s20s21;s5;s5;s10;s10;s9;s12;s12;s11;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000105254 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:19,12,10,17,18,11,20,21,15,13,5,9,7,6,22,8,14,16,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCC3C3C3C3CC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;;s6;s10;s1s10;s3s8;s11s14;s1s2s8;s7;s7;s12;s17;s18;s4s20s21;s5;s5;s10;s10;s9;s12;s12;s11;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17236.inp" -scrdir="/scratch/" chk=000105254-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 000105254 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 16 16 14 14 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 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000367 0.000078 0.107438 0.026088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.974856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.2235192415 264 616 264 80 80 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 44 44 44 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 0 276.2047999999998 AuxInfo=1/0/N:19,12,10,17,18,11,20,21,15,13,5,9,7,6,22,8,14,16,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCC3C3C3C3CC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;;s6;s10;s1s10;s3s8;s11s14;s1s2s8;s7;s7;s12;s17;s18;s4s20s21;s5;s5;s10;s10;s9;s12;s12;s11;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324778 0.000000 4.288804 2.681080 0.000000 10.119139 10.947263 9.833303 0.000000 5.100732 6.265113 5.795908 5.802670 0.000000 4.164631 4.917056 4.268641 6.607104 1.527852 0.000000 6.293311 7.337915 6.594270 4.274796 1.528134 2.575580 0.000000 2.400128 2.442854 2.467167 8.708198 3.884836 2.479816 4.947336 0.000000 2.762168 3.712237 3.752744 7.729535 2.560060 1.403473 3.741204 1.426848 0.000000 2.430217 4.211358 6.607652 11.705568 6.820483 6.245527 7.995100 4.821607 4.910891 0.000000 5.021870 5.150177 3.721431 6.588584 2.569480 1.427863 3.105934 2.829845 2.422110 7.302637 0.000000 3.825612 5.169655 7.754234 13.164992 8.363281 7.780945 9.527071 6.218478 6.430716 1.547059 8.800171 0.000000 1.490130 2.710716 5.220654 11.475736 6.540258 5.654118 7.725764 3.764640 4.252123 1.529083 6.485118 2.543671 0.000000 3.735781 2.935339 1.381191 8.696543 4.415010 2.887577 5.253311 1.442758 2.477811 6.163158 2.465123 7.486563 4.964075 0.000000 4.860535 4.361595 2.440940 7.674540 3.863405 2.467838 4.450901 2.461993 2.812523 7.273457 1.398842 8.680384 6.210221 1.431709 0.000000 1.398359 1.273855 2.900090 9.946365 5.078794 3.820117 6.201777 1.470620 2.520538 3.728527 4.300451 4.980323 2.447010 2.519218 3.812493 0.000000 7.604555 8.619326 7.684766 3.741326 2.567680 3.732724 1.416777 6.191540 5.000791 9.270267 4.008739 10.801486 9.042837 6.365786 5.380359 7.495579 0.000000 6.381211 7.335541 6.626023 3.740002 2.568710 3.129859 1.419631 5.099091 4.056234 8.050585 3.542350 9.540566 7.753287 5.375367 4.670780 6.265935 2.424523 0.000000 4.999430 6.619011 9.131185 13.630067 8.978510 8.630376 10.098521 7.385744 7.363190 2.569465 9.781330 1.543669 3.924184 8.732334 9.829845 6.280225 11.308659 10.133443 0.000000 8.758210 9.707960 8.646255 2.455898 3.872814 4.923024 2.470289 7.308370 6.181833 10.403790 5.029296 11.921286 10.184052 7.382334 6.320449 8.619295 1.410787 2.815123 12.399219 0.000000 7.706674 8.575168 7.709847 2.455808 3.869750 4.475815 2.468135 6.397732 5.435748 9.319794 4.660355 10.777935 9.044487 6.537359 5.721060 7.561406 2.811846 1.407457 11.324114 2.445874 0.000000 8.823003 9.707927 8.676012 1.398713 4.403992 5.246086 2.876086 7.417341 6.384484 10.445146 5.323679 11.929348 10.204448 7.476647 6.487766 8.668202 2.458834 2.460313 12.424314 1.423419 1.426091 0.000000 4.713498 6.246805 6.247241 6.251974 1.108802 2.150171 2.171598 4.045191 2.619826 6.118670 3.458824 7.638020 6.059361 4.886479 4.616632 4.992815 3.217741 2.941808 8.119969 4.446453 4.245160 4.880606 0.000000 5.662897 6.789324 6.230538 6.241816 1.109257 2.166063 2.151023 4.437758 3.188203 7.336338 2.950756 8.861771 7.079352 4.879093 4.239109 5.630336 2.619155 3.456897 9.443872 4.028393 4.618646 4.868130 1.769631 0.000000 2.645245 4.616604 6.830970 11.617948 6.468501 6.034201 7.742604 4.880779 4.775427 1.107213 7.168528 2.186398 2.164105 6.259684 7.266002 3.972913 8.930658 7.982347 2.808880 10.132514 9.296076 10.316066 5.726900 6.843784 0.000000 2.650724 4.612716 6.831187 11.023463 6.500161 6.050295 7.531237 4.887865 4.790339 1.107193 7.178760 2.186745 2.163767 6.264153 7.272094 3.974585 8.827516 7.454287 2.808114 9.873866 8.652985 9.814030 5.723315 7.131164 1.779303 0.000000 2.356282 3.976783 4.624688 8.043493 2.777403 2.170511 4.025626 2.162796 1.094872 4.124842 3.425144 5.670659 3.766435 3.455265 3.907144 2.703212 5.293408 4.337646 6.462604 6.491271 5.727757 6.694581 2.376175 3.401940 3.907875 3.927900 0.000000 4.132986 5.159904 7.780947 13.374726 8.840053 8.163010 9.912727 6.448151 6.795256 2.182864 9.101644 1.109109 2.771034 7.634918 8.881853 5.139947 11.241523 9.779788 2.180966 12.296597 10.960522 12.186554 8.156890 9.435752 3.099624 2.540405 6.118759 0.000000 4.130146 5.165198 7.782249 13.866995 8.816291 8.151043 10.073281 6.443523 6.784872 2.182850 9.093854 1.109052 2.772666 7.632264 8.877595 5.139805 11.321781 10.186608 2.180506 12.504010 11.473327 12.592787 8.158581 9.220347 2.538717 3.099842 6.105705 1.775402 0.000000 6.088643 6.228520 4.599527 5.919455 2.762080 2.181035 2.860942 3.926622 3.415016 8.324826 1.096857 9.838051 7.561410 3.453649 2.160659 5.397207 3.426274 3.402393 10.767305 4.320374 4.299451 4.714749 3.817614 2.966131 8.149634 8.157081 4.333562 10.154763 10.148939 0.000000 2.120965 2.645684 5.204283 11.660770 7.089990 6.114405 8.143832 4.075643 4.732438 2.199403 6.829325 2.832466 1.106150 5.125697 6.428114 2.703884 9.511872 7.991326 4.267504 10.567264 9.206480 10.449232 6.657625 7.738578 3.102659 2.535899 4.367324 2.604196 3.159384 7.909454 0.000000 2.120520 2.654183 5.208233 12.236330 7.070144 6.107278 8.350042 4.074310 4.725820 2.199477 6.826870 2.827142 1.106176 5.126523 6.428419 2.706966 9.617706 8.497486 4.264800 10.820105 9.825306 10.933754 6.669949 7.482519 2.540622 3.102640 4.357901 3.148536 2.599968 7.910302 1.789303 0.000000 5.847258 5.041443 2.667757 7.920336 4.737099 3.459330 5.128805 3.455507 3.909583 8.274761 2.168314 9.642044 7.134724 2.182586 1.097084 4.696349 5.890049 5.303944 10.840745 6.694080 6.178610 6.840598 5.585771 5.026114 8.296248 8.299722 5.004225 9.798567 9.796506 2.488999 7.283776 7.286513 0.000000 7.854109 8.892303 7.958980 4.619837 2.769970 3.990922 2.175775 6.461513 5.257632 9.491096 4.269767 11.018458 9.287752 6.639177 5.644400 7.762661 1.097909 3.423558 11.501611 2.166885 3.909710 3.446095 3.424026 2.357287 9.036095 9.143419 5.528692 11.547781 11.462391 3.667079 9.859771 9.769392 6.141085 0.000000 5.572696 6.508674 6.011232 4.619413 2.767755 2.912566 2.176140 4.430314 3.507253 7.231958 3.443932 8.691606 6.891889 4.815664 4.360042 5.471331 3.421369 1.097123 9.341370 3.912183 2.166366 3.448715 2.946548 3.825009 7.278047 6.605639 3.752589 8.854743 9.365574 3.616782 7.041862 7.687847 5.085767 4.334357 0.000000 5.154091 6.922148 9.339227 13.091596 8.783521 8.537763 9.780867 7.475895 7.330659 2.833713 9.737576 2.197919 4.249857 8.850801 9.876985 6.473500 10.993390 9.711478 1.106183 12.002181 10.825765 11.942284 7.870587 9.330477 3.169656 2.620383 6.385092 2.547746 3.107163 10.686644 4.485070 4.826757 10.908025 11.260757 8.910376 0.000000 5.154068 6.927091 9.341802 13.601027 8.763469 8.529706 9.948538 7.474296 7.324171 2.835957 9.733352 2.197956 4.252204 8.850629 9.875670 6.475204 11.080118 10.127240 1.106181 12.220022 11.351478 12.362974 7.876601 9.115361 2.623693 3.171540 6.376055 3.107482 2.545313 10.684340 4.831189 4.486784 10.908522 11.176917 9.424706 1.785875 0.000000 5.945462 7.365591 9.955438 14.694683 10.076996 9.695668 11.196448 8.345022 8.405924 3.533611 10.816137 2.201774 4.739684 9.653063 10.802451 7.162079 12.412477 11.207049 1.105326 13.497323 12.384050 13.502046 9.224644 10.537942 3.825020 3.823519 7.533157 2.525525 2.526783 11.817872 4.957030 4.953331 11.790537 12.605818 10.393902 1.787216 1.787043 0.000000 9.743814 10.686476 9.538511 2.697497 4.744657 5.838977 3.458648 8.264914 7.135786 11.374250 5.872637 12.893162 11.176389 8.287815 7.157643 9.599544 2.177645 3.912506 13.335939 1.097424 3.444122 2.185568 5.324121 4.702722 11.047335 10.865863 7.446532 13.307066 13.454492 5.065645 11.598140 11.778845 7.451580 2.490754 5.009568 12.948759 13.105376 14.437216 0.000000 8.009534 8.795702 7.984104 2.694148 4.742309 5.160717 3.457379 6.790960 5.959412 9.557642 5.305131 10.957724 9.270348 6.912002 6.197245 7.855571 3.909409 2.174329 11.510149 3.443024 1.097593 2.186772 5.025166 5.588137 9.651673 8.822093 6.234513 11.036150 11.707962 5.035622 9.308403 10.110503 6.613254 5.007288 2.491202 10.949703 11.634015 12.537279 4.355773 0.000000 3.883141 1.884723 1.026904 10.590803 6.354135 4.843474 7.250457 2.640015 4.054704 6.036583 4.532437 7.053162 4.569560 2.070860 3.358062 2.504632 8.415681 7.246047 8.490850 9.415432 8.374576 9.415836 6.655794 6.818913 6.350742 6.349628 4.748104 7.020103 7.022877 5.486523 4.467135 4.471427 3.688398 8.692321 6.533376 8.759069 8.762389 9.250116 10.340857 8.602350 0.000000 5.304789 3.618533 1.016506 10.004124 6.357648 4.853531 7.025605 3.386905 4.563915 7.619653 4.035283 8.743562 6.218299 2.087977 2.643357 3.916550 8.012901 7.045258 10.135497 8.892953 8.022447 8.914829 6.932491 6.739475 7.840176 7.839880 5.509970 8.742316 8.744141 4.737502 6.160993 6.165333 2.432247 8.281300 6.510684 10.347234 10.350190 10.945327 9.734506 8.280971 1.785298 0.000000 10.348704 11.122917 10.047061 1.015332 6.381140 7.064082 4.872380 8.992647 8.090739 11.896168 7.034633 13.316591 11.656289 8.973212 8.020137 10.169430 4.562399 4.070770 13.787817 3.377589 2.671966 2.107746 6.774034 6.942775 11.897056 11.160855 8.396945 13.447544 14.062553 6.441198 11.750819 12.464609 8.248681 5.512696 4.776949 13.200471 13.833938 14.829063 3.709586 2.477587 10.772561 10.209873 0.000000 10.930813 11.770627 10.579894 1.015329 6.384551 7.275723 4.875183 9.477206 8.466404 12.521790 7.216798 13.995315 12.310005 9.432102 8.338258 10.755196 4.076045 4.563438 14.432953 2.674508 3.378446 2.107939 6.866963 6.677764 12.375718 11.862376 8.785986 14.248686 14.677089 6.454726 12.542392 13.040804 8.534438 4.781076 5.513940 13.907288 14.352537 15.506977 2.484017 3.706455 11.371986 10.715280 1.743679 0.000000 C18H22N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:19,12,10,17,18,11,20,21,15,13,5,9,7,6,22,8,14,16,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:44OO1NNCC3C3C3C3CC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;;s6;s10;s1s10;s3s8;s11s14;s1s2s8;s7;s7;s12;s17;s18;s4s20s21;s5;s5;s10;s10;s9;s12;s12;s11;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4005806 0.1033237 0.0875192 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= 15576 NPrTT= 79134 LenC2= 12281 LenP2D= 37839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.28D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.418685045756 -957.568822685593 -0.150137639837 -957.694660886057 -0.125838200463 -956.655792155462 1.038868730594 -957.745299523137 -1.089507367675 -957.844421405098 -0.099121881961 -957.849381805574 -0.004960400476 -957.849985791649 -0.000603986075 -957.850109719962 -0.000123928313 -957.850115537369 -0.000005817407 -957.850091100675 0.000024436695 -957.850094491315 -0.000003390641 -957.850091580912 0.000002910404 -957.850095340330 -0.000003759418 -957.850095464293 -0.000000123963 -957.850095465955 -0.000000001663 -957.850095466060 -0.000000000105 -957.850095466088 -0.000000000028 -957.850095466 18 9.529507160705e+02 -5.481917073647e+03 1.945892742869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 650000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.46D+02 1.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.73D+02 2.64D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.37D-01 7.07D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.97D-04 1.87D-03. 85 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.22D-08 1.31D-05. 8 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.75D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.09D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.774 -9.726 205.108 7.280 -9.372 164.728 541.590 -25.483 372.058 29.744 -34.179 320.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4809.700S Wed Oct 4 19:17:35 2017 -18.79159 -18.74713 -14.00096 -13.99798 -10.01546 -9.95347 -9.94453 -9.94178 -9.90870 -9.90022 -9.89771 -9.89746 -9.89634 -9.89588 -9.89349 -9.89242 -9.89233 -9.89203 -9.89034 -9.89026 -9.88984 -9.88300 -0.99239 -0.91347 -0.83729 -0.83215 -0.76577 -0.75085 -0.72468 -0.69755 -0.68456 -0.66235 -0.65642 -0.64964 -0.59817 -0.58927 -0.56139 -0.54685 -0.53715 -0.52252 -0.51955 -0.49660 -0.47224 -0.46575 -0.46520 -0.45630 -0.44034 -0.43454 -0.41043 -0.40491 -0.39550 -0.39347 -0.38970 -0.37598 -0.37315 -0.37015 -0.36643 -0.36183 -0.36077 -0.34986 -0.33864 -0.33151 -0.32434 -0.31878 -0.30960 -0.30643 -0.30231 -0.29648 -0.29387 -0.28629 -0.28293 -0.28247 -0.26342 -0.25210 -0.24334 -0.22111 -0.21904 -0.21248 -0.17050 -0.15997 -0.06896 -0.02597 -0.01385 -0.00504 0.01605 0.05838 0.06209 0.07865 0.09023 0.09134 0.10388 0.10609 0.10974 0.11374 0.11764 0.12868 0.13006 0.13868 0.14086 0.15001 0.15375 0.15604 0.16046 0.16293 0.16426 0.16968 0.17512 0.17698 0.17738 0.18471 0.19123 0.19241 0.19876 0.20518 0.20806 0.21822 0.22252 0.23507 0.24130 0.24756 0.24953 0.25196 0.25831 0.26604 0.27492 0.27770 0.27845 0.27968 0.28832 0.29069 0.29974 0.30441 0.30946 0.31196 0.31791 0.32405 0.33316 0.33452 0.34325 0.34858 0.35168 0.35782 0.36054 0.36500 0.36778 0.37144 0.37651 0.38540 0.39099 0.39664 0.40586 0.40735 0.41184 0.41329 0.41765 0.42186 0.42663 0.43594 0.44279 0.44635 0.44751 0.45818 0.46245 0.46699 0.47479 0.47985 0.48611 0.49707 0.49874 0.51470 0.52012 0.53146 0.53909 0.55081 0.56088 0.56544 0.59644 0.61150 0.63149 0.63419 0.64318 0.65560 0.66204 0.68076 0.68543 0.71279 0.71913 0.73224 0.74280 0.76022 0.77430 0.80981 0.81465 0.82842 0.83616 0.84949 0.85396 0.85577 0.89365 0.91074 0.91645 0.93697 0.94404 0.94967 0.96133 0.96258 0.97043 0.98502 0.98656 0.99956 1.01886 1.02355 1.03598 1.04582 1.05303 1.07951 1.08127 1.09181 1.09820 1.12315 1.12855 1.13120 1.14121 1.14730 1.17277 1.18376 1.19845 1.20960 1.21808 1.22192 1.24843 1.30534 1.36279 1.38198 1.40087 1.43218 1.44559 1.44890 1.48001 1.49138 1.69623 1.78256 22.28329 22.36312 22.49040 22.51908 22.55432 22.57481 22.59201 22.59466 22.61594 22.63834 22.64977 22.66432 22.69859 22.70770 22.73085 22.74419 22.79516 22.80555 31.49914 31.51044 41.53244 41.57155 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 44 O O N N 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 H -0.288541 -0.325170 -0.680916 -0.697430 -0.735332 0.571949 0.528249 0.070514 -0.591985 -0.371666 -0.362055 -0.342861 -0.247796 0.317534 -0.404573 0.196318 -0.453886 -0.371126 -0.688874 -0.413165 -0.411947 0.480819 0.224888 0.218940 0.207247 0.207096 0.271934 0.196058 0.196332 0.242808 0.220446 0.220281 0.216540 0.225536 0.235696 0.211853 0.211951 0.217506 0.211905 0.212420 0.371855 0.297951 0.301716 0.300985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.288541 -0.325170 -0.011110 -0.094729 -0.291503 0.571949 0.528249 0.070514 -0.320051 0.042677 -0.119247 0.049529 0.192931 0.317534 -0.188034 0.196318 -0.228349 -0.135430 -0.047565 -0.201260 -0.199527 0.480819 0.00000 8.94295768e-01 -1.60033005e-01 -3.40764999e-01 3.24773782e+02 -9.72633995e+00 2.05107588e+02 7.28003794e+00 -9.37163771e+00 1.64728310e+02 -8.7898 -7.3882 -0.0006 0.0006 0.0009 3.9217 8.4220 16.4851 22.4937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9020 15.8403 22.3550 40.7829 50.5509 52.7317 77.5317 105.1068 123.9269 128.0714 139.6799 153.3290 190.6166 216.9558 234.7944 238.4224 277.3615 309.7221 320.1708 322.2893 333.3870 359.8862 383.6808 393.7681 410.4940 419.4056 426.8703 428.5464 455.9841 486.6405 497.7454 519.6512 527.4415 593.4101 638.6447 673.6540 689.7007 711.1150 723.9798 740.1075 764.4790 769.5202 773.1965 796.8595 799.1409 816.8442 818.4278 827.0903 836.8645 877.0537 905.1620 912.4831 933.1464 934.4586 939.0136 954.4664 962.0715 970.2760 1001.2056 1017.4810 1037.9225 1046.6785 1054.6861 1087.3202 1124.7037 1125.9702 1148.6262 1167.5077 1182.5662 1187.2070 1188.3014 1212.3968 1216.2898 1263.4627 1269.7236 1279.1707 1282.7824 1288.0579 1292.4733 1310.5839 1324.1510 1329.8631 1345.8483 1373.1679 1384.2562 1389.8743 1403.5686 1422.3063 1432.5485 1463.0793 1468.8360 1472.5584 1478.0846 1481.6953 1490.5860 1492.3374 1518.6480 1545.3798 1571.6280 1582.4292 1617.3278 1631.5790 1642.0581 1644.2564 2961.1125 2968.9817 2975.7840 2989.7918 2999.4778 3006.2462 3011.9168 3042.4414 3068.8521 3075.2927 3077.0734 3105.4222 3109.5242 3114.8321 3128.6365 3136.5027 3139.4597 3153.7470 3406.6833 3568.1401 3649.5984 3708.7520 4.6016 2.8999 3.7566 4.6073 2.0110 4.1051 4.8919 2.2188 4.0518 4.5364 4.4454 4.3147 4.2109 4.2979 4.9865 1.1267 3.1143 1.8441 4.0547 2.3471 2.8294 1.0453 2.6251 6.8146 2.7051 3.3069 2.3175 3.0422 1.5383 5.4416 3.5161 3.5020 2.9713 4.0977 6.6908 6.6192 5.8993 3.1838 1.2099 1.0698 4.2157 4.4697 3.4890 1.1422 4.5045 1.3508 1.5089 2.7827 2.5252 4.3871 1.6640 1.9065 1.4868 1.6250 1.8676 1.4178 1.6087 1.5142 2.8189 1.4381 3.3657 2.3185 2.4249 2.2024 2.6238 1.2450 1.4834 1.2004 1.1088 1.8367 1.2427 1.3449 2.2070 2.0470 1.1592 1.8212 1.6470 1.0813 1.7192 3.0751 1.4937 1.8413 1.4810 1.6664 5.0743 1.2311 3.8468 5.4024 3.1814 1.1291 1.0774 1.0674 1.0428 1.0654 1.0926 2.5761 3.0295 4.0758 7.4008 6.6752 1.4879 1.8749 3.3813 3.0541 1.0597 1.0585 1.0364 1.0597 1.0565 1.1004 1.1002 1.1036 1.1045 1.0994 1.1041 1.0866 1.0868 1.0867 1.0960 1.0969 1.0966 1.0913 1.0555 1.0448 1.0948 1.1040 0.0001 0.0004 0.0011 0.0045 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