Gaussian 09 GINC-KIMIK2035 CBGUSER 000247962 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:8,9,18,19,14,16,15,17,10,12,11,13,3,5,4,6,7,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:40NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26482.inp" -scrdir="/scratch/" chk=000247962.chk nprocshared=4 mem=7GB #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 000247962 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 9 3 5 6 7 4 20 21 8 22 23 24 10 12 11 13 25 26 27 28 29 30 14 31 15 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 1.5096 1.4992 1.4898 1.5526 1.5598 1.5253 1.5273 1.5472 1.1034 1.1053 1.5317 1.1187 1.1088 1.1096 1.3998 1.4077 1.4059 1.4018 1.0963 1.0931 1.0985 1.1023 1.1 1.1022 1.3991 1.0918 1.3962 1.0899 1.3949 1.09 1.3983 1.0932 1.3962 1.0886 1.3988 1.0883 1.4 1.0888 1.3971 1.0885 1.0876 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 5 3 3 3 5 5 6 2 2 2 4 4 20 1 1 1 3 3 8 1 1 1 2 2 23 2 2 10 2 2 11 4 4 4 25 25 26 1 1 1 28 28 29 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 9 9 5 6 7 6 7 7 4 20 21 20 21 21 3 8 22 8 22 22 2 23 24 23 24 24 10 12 12 11 13 13 25 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 18 37 37 19 38 38 16 39 39 17 40 40 108.327 112.3416 111.7033 103.5025 115.0167 107.7466 107.3855 113.6028 109.6169 106.8815 111.1928 111.285 111.7084 110.0733 105.7663 107.2939 108.0413 111.5306 112.3944 109.0756 108.5352 107.4278 107.654 113.1284 111.9686 110.0976 106.6125 122.723 118.396 118.8729 119.383 121.628 118.9417 110.9995 111.5082 111.2517 108.3261 106.5253 108.0324 108.6954 115.1627 108.8871 108.4903 106.9735 108.3325 120.5702 120.0154 119.4143 120.5153 120.011 119.4731 120.526 119.6724 119.7984 120.4313 120.2074 119.3556 120.2373 119.7113 120.0514 120.212 119.8232 119.9648 120.1987 119.886 119.9152 120.3342 119.655 120.0106 119.5949 120.2853 120.1198 119.5557 120.1791 120.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 20 20 20 21 21 21 1 1 1 3 3 3 22 22 22 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 6 6 31 31 7 7 32 32 6 6 33 33 7 7 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 8 22 3 8 22 2 23 24 2 23 24 28 29 30 28 29 30 4 20 21 4 20 21 4 20 21 1 23 24 1 23 24 1 23 24 10 12 10 12 10 12 11 13 11 13 11 13 1 8 22 1 8 22 1 8 22 25 26 27 25 26 27 25 26 27 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 18 35 18 35 19 36 19 36 18 37 18 37 19 38 19 38 16 39 16 39 17 40 17 40 14 39 14 39 15 40 15 40 4.5152 125.9188 -114.8781 128.3851 -110.2113 8.9918 -19.2227 -139.9786 102.4933 -143.4744 95.7696 -21.7584 61.1156 -60.8142 177.3152 -176.9146 61.1556 -60.715 -22.7773 -144.9344 97.4322 -139.5957 98.2471 -19.3862 97.8331 -24.324 -141.9573 25.8486 143.8424 -97.7415 147.9153 -94.0908 24.3253 -90.7036 27.2903 145.7064 2.9346 -178.1094 -111.6546 67.3014 124.4962 -56.5477 86.6626 -90.808 -159.2975 23.232 -39.1713 143.3582 11.9139 -106.7139 132.8695 133.7468 15.119 -105.2977 -109.0691 132.3031 11.8864 55.3674 176.2492 -63.0695 173.555 -65.5632 55.1181 -65.7168 55.165 175.8463 178.9667 -0.8601 0.0154 -179.8114 -178.9522 1.7064 0.0449 -179.2965 -178.607 1.6597 -1.0681 179.1986 178.5829 -0.5493 1.1015 -178.0306 -0.0786 179.917 179.7492 -0.2552 0.3534 -179.6616 -179.9119 0.0731 -0.0424 -179.9148 179.2983 -0.5741 -0.4231 179.7409 178.7164 -1.1196 0.081 -179.9877 -179.9146 0.0167 0.3404 -179.8335 -179.6446 0.1815 -0.0209 -179.9523 179.8515 -0.0799 -0.3065 179.8676 179.5289 -0.297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11336 LenP2D= 37208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00291 0.00350 0.00449 0.00505 0.00864 0.01376 0.01446 0.01750 0.01989 0.02047 0.02079 0.02088 0.02095 0.02102 0.02112 0.02116 0.02119 0.02121 0.02125 0.02126 0.02134 0.02147 0.02186 0.02205 0.02679 0.03624 0.04201 0.04826 0.05212 0.05480 0.05543 0.05589 0.05802 0.06063 0.06696 0.06883 0.07095 0.07235 0.07572 0.08099 0.08616 0.10193 0.12841 0.13327 0.15080 0.15817 0.15918 0.15942 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16021 0.16046 0.16066 0.16148 0.16264 0.16507 0.18323 0.19410 0.21968 0.21977 0.22001 0.22029 0.23734 0.24193 0.24449 0.25116 0.26566 0.28383 0.29032 0.29499 0.29666 0.30782 0.31536 0.32456 0.32585 0.32809 0.33016 0.33357 0.33421 0.33451 0.33475 0.33755 0.33913 0.34072 0.34142 0.34524 0.34853 0.34874 0.34957 0.34980 0.34999 0.35004 0.35080 0.35116 0.35714 0.36323 0.41546 0.41709 0.42330 0.42816 0.44615 0.44970 0.45467 0.45770 0.45897 0.45971 0.46261 0.47187 RFO step: Lambda=-3.21460018D-08. 1 2 0.00089836 0.00000040 0.00000023 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82863 2.79092 2.77372 2.97520 2.94643 2.91282 2.93903 2.94985 2.08505 2.08763 2.91353 2.11298 2.09109 2.11523 2.67883 2.68614 2.68564 2.68209 2.09004 2.09113 2.08530 2.08739 2.11681 2.08874 2.67387 2.06974 2.66868 2.07078 2.66547 2.07202 2.67150 2.06898 2.66835 2.07148 2.67144 2.07177 2.67397 2.07126 2.67043 2.07204 2.07069 2.07122 1.89718 2.01688 2.00964 1.75062 1.98763 1.92059 1.92414 1.96864 1.90930 1.86304 1.94953 1.91037 1.95231 1.90349 1.88464 1.82643 1.94706 1.91311 1.99351 1.89303 1.88897 1.82578 1.92685 1.96479 1.97069 1.90013 1.87706 2.14675 2.07868 2.05724 2.08794 2.13462 2.06015 1.93786 1.93334 1.92291 1.88163 1.88796 1.89879 1.92171 1.97366 1.92052 1.88408 1.87805 1.88282 2.11381 2.09475 2.07462 2.11467 2.08790 2.08047 2.11669 2.08400 2.08241 2.10959 2.07491 2.09781 2.09999 2.08825 2.09494 2.09909 2.08854 2.09551 2.09787 2.09020 2.09510 2.10394 2.08540 2.09381 2.08062 2.10140 2.10115 2.07886 2.10146 2.10286 0.29456 2.45874 -1.73251 2.58499 -1.53402 0.55791 -0.62168 -2.74659 1.43877 -2.91600 1.24228 -0.85556 0.97695 -1.13223 3.04423 -3.07043 1.10357 -1.00316 -0.48735 -2.62644 1.57045 -2.54193 1.60216 -0.48413 1.59036 -0.54873 -2.63502 0.66589 2.76172 -1.43815 2.76681 -1.42053 0.66278 -1.37642 0.71942 2.80273 -0.33876 2.83804 -2.29050 0.88631 1.81827 -1.28811 1.50059 -1.60721 -2.84372 0.33166 -0.69548 2.47990 0.14137 -1.99276 2.18231 2.27872 0.14459 -1.96352 -1.92095 2.22810 0.11999 0.99646 3.08660 -1.09475 3.06318 -1.12987 0.97197 -1.10965 0.98048 3.08233 -3.12262 0.01289 -0.01584 3.11967 3.12696 -0.00063 0.01878 -3.10881 -3.10923 0.05117 0.00001 -3.12278 3.11753 0.02073 0.00921 -3.08759 0.00338 3.14134 -3.13221 0.00576 -0.00749 -3.13934 3.11538 -0.01647 -0.00922 3.13756 3.11839 -0.01802 -0.01108 3.13920 3.08513 -0.04777 0.00665 -3.14031 -3.13130 0.00492 0.00571 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-0.00016 -0.00014 -0.00014 0.00097 0.00109 0.00119 0.00090 0.00102 0.00112 0.00090 0.00102 0.00112 -0.00029 -0.00039 -0.00030 -0.00016 -0.00026 -0.00018 -0.00020 -0.00030 -0.00021 -0.00046 0.00005 -0.00056 -0.00005 -0.00050 0.00001 0.00088 0.00098 0.00085 0.00095 0.00082 0.00092 -0.00125 -0.00116 -0.00124 -0.00144 -0.00135 -0.00144 -0.00155 -0.00146 -0.00154 0.00050 0.00060 0.00055 0.00046 0.00056 0.00050 0.00042 0.00052 0.00047 0.00024 0.00023 -0.00027 -0.00028 -0.00026 -0.00023 0.00022 0.00025 0.00012 0.00001 0.00003 -0.00009 -0.00009 -0.00024 0.00000 -0.00015 0.00012 0.00005 0.00013 0.00006 -0.00005 -0.00004 0.00007 0.00008 -0.00003 -0.00002 -0.00005 -0.00005 -0.00001 -0.00006 0.00012 0.00008 0.00008 -0.00001 0.00015 0.00006 0.00003 0.00004 0.00002 0.00003 -0.00012 -0.00003 -0.00013 -0.00004 0.00000 -0.00001 0.00004 0.00003 2.82862 2.79094 2.77379 2.97531 2.94662 2.91289 2.93888 2.94991 2.08506 2.08760 2.91346 2.11302 2.09106 2.11525 2.67878 2.68621 2.68564 2.68216 2.09004 2.09111 2.08533 2.08738 2.11679 2.08874 2.67393 2.06973 2.66872 2.07078 2.66545 2.07201 2.67143 2.06901 2.66832 2.07148 2.67142 2.07177 2.67399 2.07126 2.67047 2.07205 2.07069 2.07123 1.89704 2.01683 2.00955 1.75065 1.98772 1.92052 1.92415 1.96859 1.90930 1.86317 1.94935 1.91054 1.95224 1.90353 1.88457 1.82646 1.94699 1.91313 1.99345 1.89296 1.88911 1.82582 1.92667 1.96484 1.97084 1.90001 1.87712 2.14690 2.07855 2.05721 2.08802 2.13452 2.06017 1.93801 1.93350 1.92270 1.88155 1.88795 1.89877 1.92172 1.97364 1.92054 1.88407 1.87805 1.88283 2.11381 2.09475 2.07461 2.11464 2.08795 2.08045 2.11672 2.08394 2.08244 2.10959 2.07468 2.09806 2.10000 2.08823 2.09495 2.09910 2.08850 2.09554 2.09785 2.09023 2.09509 2.10394 2.08544 2.09377 2.08062 2.10142 2.10114 2.07888 2.10150 2.10281 0.29566 2.45975 -1.73136 2.58578 -1.53331 0.55877 -0.62220 -2.74722 1.43815 -2.91625 1.24192 -0.85590 0.97713 -1.13203 3.04443 -3.07059 1.10343 -1.00330 -0.48638 -2.62535 1.57164 -2.54103 1.60318 -0.48301 1.59126 -0.54771 -2.63391 0.66560 2.76134 -1.43845 2.76665 -1.42080 0.66260 -1.37661 0.71912 2.80252 -0.33923 2.83809 -2.29106 0.88626 1.81777 -1.28810 1.50147 -1.60624 -2.84287 0.33261 -0.69466 2.48082 0.14011 -1.99392 2.18107 2.27727 0.14323 -1.96496 -1.92251 2.22664 0.11845 0.99696 3.08720 -1.09420 3.06363 -1.12932 0.97247 -1.10923 0.98101 3.08280 -3.12239 0.01312 -0.01611 3.11940 3.12671 -0.00086 0.01900 -3.10857 -3.10910 0.05117 0.00004 -3.12287 3.11744 0.02049 0.00921 -3.08774 0.00350 3.14139 -3.13207 0.00582 -0.00753 -3.13938 3.11545 -0.01639 -0.00925 3.13753 3.11834 -0.01807 -0.01110 3.13914 3.08526 -0.04769 0.00673 -3.14033 -3.13115 0.00498 0.00574 -3.13597 3.13755 -0.00416 -0.00389 -3.14002 3.13250 -0.00363 0.00346 -3.13802 3.13636 -0.00511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004790 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.365511e-08 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 9 3 5 6 7 4 20 21 8 22 23 24 10 12 11 13 25 26 27 28 29 30 14 31 15 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 1.4968 1.4769 1.4678 1.5744 1.5592 1.5414 1.5553 1.561 1.1034 1.1047 1.5418 1.1181 1.1066 1.1193 1.4176 1.4214 1.4212 1.4193 1.106 1.1066 1.1035 1.1046 1.1202 1.1053 1.415 1.0953 1.4122 1.0958 1.4105 1.0965 1.4137 1.0949 1.412 1.0962 1.4137 1.0963 1.415 1.0961 1.4131 1.0965 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 5 3 3 3 5 5 6 2 2 2 4 4 20 1 1 1 3 3 8 1 1 1 2 2 23 2 2 10 2 2 11 4 4 4 25 25 26 1 1 1 28 28 29 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 9 9 5 6 7 6 7 7 4 20 21 20 21 21 3 8 22 8 22 22 2 23 24 23 24 24 10 12 12 11 13 13 25 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 18 37 37 19 38 38 16 39 39 17 40 40 108.7002 115.5587 115.144 100.3031 113.8828 110.0419 110.2452 112.7947 109.3947 106.7446 111.7 109.4561 111.8591 109.0617 107.9821 104.6465 111.5583 109.613 114.2198 108.4626 108.2301 104.6092 110.4003 112.5743 112.9121 108.8697 107.5475 122.9999 119.0995 117.8712 119.63 122.3047 118.038 111.031 110.7724 110.1748 107.8097 108.1719 108.7927 110.106 113.0823 110.038 107.9499 107.6043 107.8777 121.1122 120.0201 118.8668 121.1616 119.6278 119.2019 121.2776 119.4046 119.313 120.8705 118.8838 120.1957 120.3206 119.648 120.0311 120.2689 119.6647 120.0641 120.1991 119.7598 120.0404 120.5471 119.4844 119.9666 119.2108 120.4016 120.3868 119.1102 120.4047 120.4851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 20 20 20 21 21 21 1 1 1 3 3 3 22 22 22 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 6 6 31 31 7 7 32 32 6 6 33 33 7 7 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 8 22 3 8 22 2 23 24 2 23 24 28 29 30 28 29 30 4 20 21 4 20 21 4 20 21 1 23 24 1 23 24 1 23 24 10 12 10 12 10 12 11 13 11 13 11 13 1 8 22 1 8 22 1 8 22 25 26 27 25 26 27 25 26 27 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 18 35 18 35 19 36 19 36 18 37 18 37 19 38 19 38 16 39 16 39 17 40 17 40 14 39 14 39 15 40 15 16.8771 140.8752 -99.2658 148.1089 -87.893 31.966 -35.6196 -157.3677 82.4353 -167.0747 71.1772 -49.0198 55.9752 -64.8722 174.4215 -175.9229 63.2297 -57.4766 -27.923 -150.4839 89.9804 -145.642 91.7971 -27.7386 91.1208 -31.44 -150.9758 38.1526 158.2352 -82.3998 158.5268 -81.3906 37.9744 -78.8628 41.2198 160.5848 -19.4098 162.6079 -131.2359 50.7818 104.1791 -73.8032 85.9776 -92.0865 -162.9332 19.0027 -39.848 142.0879 8.0997 -114.177 125.0374 130.5608 8.2841 -112.5015 -110.0625 127.6608 6.8752 57.0932 176.8491 -62.7243 175.5071 -64.737 55.6896 -63.5783 56.1776 176.6042 -178.9132 0.7384 -0.9075 178.744 179.1619 -0.0361 1.0761 -178.1219 -178.1457 2.9316 0.0005 -178.9222 178.6213 1.1875 0.5278 -176.906 0.1934 179.9857 -179.4621 0.3301 -0.4291 -179.871 178.4982 -0.9437 -0.5281 179.7687 178.6706 -1.0326 -0.6351 179.8628 176.7652 -2.737 0.381 -179.9267 -179.4104 0.2819 0.3271 -179.68 179.7668 -0.2404 -0.2159 -179.9083 179.4864 -0.2059 0.1981 -179.7947 179.6979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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5.231812 1.413697 7.031996 2.437027 6.441868 0.000000 6.483984 4.400926 5.270038 6.569779 5.144586 2.860288 5.110396 7.823669 7.481474 2.452182 4.948928 2.449415 6.354457 1.412030 6.070836 1.415002 7.258800 0.000000 5.462050 4.414831 5.148833 5.666113 5.245156 5.133673 2.860188 5.505958 6.721372 5.931975 2.450584 5.465404 2.454824 6.889609 1.413665 6.491063 1.413130 7.146612 0.000000 3.255525 2.231764 1.103360 2.221854 3.354783 3.149848 2.637602 2.637868 4.592991 3.278772 3.044609 4.500024 3.547644 4.659376 4.136533 5.586890 4.524161 5.660075 4.776933 0.000000 3.084840 2.204051 1.104725 2.187118 2.893292 2.656930 3.465381 3.374256 4.150385 2.631445 4.104182 3.983414 4.475977 3.927570 5.425598 4.936382 5.714852 4.921038 6.122355 1.786175 0.000000 2.148113 3.293108 2.189161 1.118142 3.007174 4.368034 4.333977 2.169312 2.602598 4.790907 5.398110 5.446148 4.702091 6.082827 6.522120 6.608814 5.962622 6.888644 6.773834 2.900794 2.279434 0.000000 2.131903 2.235829 3.395734 3.359743 1.106556 3.009380 2.759973 4.425498 2.851918 4.370270 4.057157 3.001224 2.788870 5.378059 5.034058 4.333240 4.076260 5.370688 5.049726 4.229992 3.955185 4.014314 0.000000 2.168715 2.193820 2.817729 2.896209 1.119331 2.612145 3.523001 4.356219 2.726648 3.625260 4.687300 2.963183 4.055452 4.609846 5.939898 4.104445 5.452979 4.812944 6.267665 3.884240 2.877773 3.101801 1.795616 0.000000 2.763304 4.425101 3.560068 2.196409 4.160079 5.891171 4.654738 1.106002 3.072180 6.542146 5.714978 6.889893 4.343411 7.942535 6.384783 8.228359 5.198695 8.698952 6.168543 3.727583 4.257099 2.540676 4.787352 4.793342 0.000000 3.472229 4.206417 2.910069 2.193568 4.518757 5.492298 4.482190 1.106579 4.234960 5.784544 5.205755 6.731449 4.625214 7.170832 5.942229 7.953258 5.447960 8.151281 6.059410 2.659185 3.468751 2.488352 5.363366 5.076128 1.787853 0.000000 2.793184 3.498477 2.829264 2.183645 3.779593 4.975043 3.270319 1.103495 3.799073 5.622307 4.123472 6.010726 3.020972 7.030113 4.665273 7.342371 3.732645 7.791453 4.506687 2.632318 3.806999 3.091859 4.339509 4.657034 1.789468 1.796932 0.000000 2.118781 4.514213 4.203708 2.747444 3.428660 5.815769 5.108628 3.043916 1.104597 6.740841 6.467964 6.435404 4.712083 8.005181 7.312350 7.744669 5.818647 8.453851 7.042108 4.920770 4.699930 2.767708 3.804964 3.768445 2.458984 3.927517 3.616033 0.000000 2.167578 4.119158 3.947615 2.867077 2.834052 5.055339 5.171564 3.905200 1.120167 5.904850 6.514361 5.559924 5.170244 7.006528 7.600867 6.713141 6.486182 7.367074 7.597596 4.927707 4.082476 2.542225 3.348979 2.616468 3.725125 4.657583 4.579053 1.799323 0.000000 2.118472 4.184602 4.491943 3.450304 2.737479 5.270153 4.784003 4.185543 1.105315 6.421934 6.204161 5.507393 4.352643 7.538308 7.067897 6.769729 5.512357 7.695416 6.782212 5.373323 4.981536 3.675420 2.660163 3.005763 3.907327 5.191216 4.477487 1.783361 1.799078 0.000000 4.779692 2.826140 2.625102 4.130513 4.065288 2.182356 3.724653 5.130415 5.990902 1.095259 3.663024 3.431922 5.092185 2.167493 4.978308 3.911996 6.108639 3.435276 6.071700 2.678845 2.128625 4.404199 4.869223 4.020851 6.138720 5.134794 5.237945 6.663979 5.956973 6.638322 0.000000 4.980123 2.761474 3.410259 4.744868 4.248503 2.605927 2.181820 5.267912 6.422058 2.775960 1.095811 3.352329 3.432197 3.627074 2.169136 4.087394 3.908601 4.211741 3.437014 3.057326 3.890973 5.583184 4.553200 4.830556 6.277185 5.536138 4.761656 7.032789 6.861327 6.788646 2.913718 0.000000 4.203591 2.737562 4.250870 4.980649 2.772719 2.180178 3.138098 6.145655 5.091276 3.428254 3.739151 1.096468 3.801615 3.909871 4.753470 2.169360 4.795565 3.437765 5.213522 4.903896 4.523501 5.595411 2.370326 2.889992 6.773332 6.884434 5.945340 6.092338 5.326874 4.949783 4.344252 3.835041 0.000000 2.384118 2.802110 3.525905 3.245204 2.567405 4.128510 2.171248 3.455755 3.380017 5.340428 3.426146 4.511514 1.094856 6.559660 3.913404 5.899967 2.180411 6.803958 3.445640 3.858266 4.528120 4.267956 2.318442 3.672816 3.781348 4.455717 2.865723 3.766242 4.346797 3.348215 5.529659 4.336666 3.981517 0.000000 6.869934 4.775978 5.015372 6.467137 5.825525 3.453608 5.576666 7.585221 7.959055 2.176742 5.231813 3.909760 6.977490 1.096181 6.395855 3.434951 7.887604 2.178241 7.646875 5.144565 4.414043 6.639050 6.398414 5.512187 8.563198 7.612651 7.665140 8.782407 7.773835 8.449700 2.485976 4.255184 5.005956 7.487379 0.000000 6.505704 4.747918 5.382157 6.391662 6.018143 4.926454 3.455532 6.421926 7.920972 5.252601 2.174579 5.338012 3.915717 5.936362 1.096332 6.013818 3.433942 6.296223 2.180192 4.807278 6.107138 7.396437 6.034647 6.842231 7.318765 6.707311 5.565011 8.360193 8.606328 8.140696 5.340845 2.489492 5.475554 5.009634 6.482820 0.000000 6.483407 4.728572 6.030668 7.042175 5.010446 3.455853 5.212616 8.309417 7.304326 3.912969 5.297887 2.173857 6.109231 3.434435 6.237140 1.096064 6.932708 2.180920 6.999306 6.588553 5.951482 7.481701 4.781595 4.747234 9.031896 8.890968 8.170952 8.356140 7.297972 7.197625 5.008025 4.944061 2.491429 6.436283 4.345163 6.610069 0.000000 4.834778 4.778863 5.485890 5.408953 4.975391 5.872105 3.451326 5.095561 5.752123 6.962775 3.909462 6.110295 2.174092 8.067282 3.433510 7.340637 1.096479 8.242220 2.178784 5.391277 6.559625 6.498166 4.570845 6.078893 5.386908 5.906633 4.118436 5.908323 6.788065 5.603348 7.132103 5.005059 5.545817 2.504459 8.946716 4.344800 7.753191 0.000000 7.555861 5.496621 6.334970 7.641235 6.201380 3.956047 6.165846 8.903771 8.508499 3.446851 5.911594 3.443845 7.397251 2.181861 6.947218 2.184382 8.244568 1.095762 8.056214 6.696573 5.925916 7.914841 6.384151 5.809411 9.782335 9.201722 8.877971 9.497912 8.342159 8.694190 4.339411 5.126469 4.343027 7.863835 2.515162 7.063474 2.517983 9.225180 0.000000 6.471030 5.510825 6.204144 6.673553 6.309408 6.192027 3.956232 6.374850 7.678839 6.946117 3.445384 6.459433 3.449336 7.840707 2.183603 7.412027 2.183978 8.060379 1.096045 5.765635 7.182475 7.785436 6.056519 7.342568 6.976661 6.887445 5.323426 7.932861 8.598178 7.693169 7.072413 4.342240 6.176541 4.353010 8.561832 2.517611 7.853361 2.516865 8.918264 0.000000 0.4671505 0.3268450 0.2375425 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11319 LenP2D= 36989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.873479335133 -751.995703563593 -0.122224228461 -752.189762548986 -0.194058985393 -752.189008638740 0.000753910246 -752.193413473777 -0.004404835037 -752.193787892087 -0.000374418310 -752.193808805274 -0.000020913187 -752.193811786991 -0.000002981717 -752.193788379748 0.000023407242 -752.193788542739 -0.000000162990 -752.193788665102 -0.000000122363 -752.193788933950 -0.000000268848 -752.193788939930 -0.000000005980 -752.193788940369 -0.000000000439 -752.193788940456 -0.000000000087 -752.193788940449 0.000000000007 -752.193788940 16 7.488499703881e+02 -4.588917236352e+03 1.666583391631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80069505e-01 -3.56337478e-01 -1.76663372e-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 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 -0.017387899 -0.011695640 -0.005264779 -0.000262893 -0.002952708 0.002436053 -0.002431180 -0.005513917 -0.007407210 0.008091781 0.002039738 -0.001447359 0.010034570 0.001599345 0.006075222 0.007553868 -0.000781081 -0.002522337 -0.002568788 -0.005673699 0.003306839 0.004419072 0.000845673 -0.000448062 0.014876786 0.010561480 0.007059535 0.001575840 -0.003260301 -0.006471549 -0.004406322 -0.000071494 -0.004395932 0.002445660 0.001848433 0.004532806 0.005444064 -0.006034684 0.005726033 -0.005793543 -0.003812844 -0.007411003 -0.003668243 0.007088530 -0.004910672 -0.003612261 0.003596262 0.008421807 0.007942286 0.001159284 0.005021862 -0.010591530 0.000698364 0.000564302 0.003886877 0.009549944 0.001011079 0.000713570 0.000181139 0.000757817 0.003480227 -0.002007246 0.002701130 -0.000001674 0.001620052 0.005068938 -0.004555921 0.001153856 -0.000349349 -0.000447525 -0.003392770 -0.003267277 0.003706727 -0.005012468 0.001553823 0.001617881 0.000361847 -0.009544553 -0.002014254 0.002610756 0.000961250 0.001169935 -0.001759804 -0.000716902 -0.008664258 -0.002753852 -0.004987336 -0.000599068 -0.000797910 0.002073886 -0.002546437 0.000480813 -0.001598346 -0.003549321 -0.000894916 -0.001342479 0.002665976 0.001807312 0.002762513 0.000045399 -0.002010886 0.000642079 -0.003110889 -0.001660079 -0.003818991 -0.002420099 0.004216901 -0.002364419 -0.002061906 0.001965636 0.004021545 0.004404601 0.000774807 0.002782226 -0.005655478 0.000401052 0.000114582 0.002274368 0.005525071 0.000673231 0.017387899 0.004749998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.206676757462 -752.206701713378 -0.000024955916 -752.206701720941 -0.000000007563 -752.206701798991 -0.000000078050 -752.206701831889 -0.000000032897 -752.206701834329 -0.000000002440 -752.206701834370 -0.000000000041 -752.206701834417 -0.000000000047 -752.206701834 8 7.481299732930e+02 -4.561403929836e+03 1.653282154236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15937 0.83090 0.82782 0.74319 1.02388 1.08172 0.91522 0.20715 0.23710 0.08849 1.17434 0.81371 0.71758 0.62689 0.86460 0.86359 0.85756 -0.01327 -0.01267 0.00439 1.17430 0.81405 0.71929 0.69625 0.88575 0.89385 0.87945 0.15140 0.17904 0.17695 1.17442 0.81409 0.73258 0.55619 0.87955 0.91500 0.77334 0.03060 0.13093 0.00388 1.17436 0.81408 0.72943 0.67337 0.81451 0.89599 0.91283 0.11256 0.19834 0.18507 1.17442 0.81380 0.75115 0.46370 0.89494 0.76207 0.91610 -0.12824 0.21052 -0.23124 1.17444 0.81383 0.75326 0.43374 0.86567 0.88567 0.81535 -0.05598 -0.14769 0.06926 1.17426 0.81426 0.72820 0.69292 0.87682 0.92130 0.90722 0.15458 0.24179 0.21313 1.17428 0.81433 0.73435 0.69071 0.92632 0.84080 0.91491 0.20332 0.14452 0.20089 1.17437 0.81400 0.74929 0.56244 0.91978 0.76970 0.92914 0.02970 0.26106 0.21500 1.17438 0.81398 0.75133 0.55038 0.88680 0.91006 0.81974 0.21220 0.02261 0.24880 1.17437 0.81400 0.75096 0.55751 0.92429 0.76498 0.92697 0.04416 0.22281 0.17825 1.17438 0.81397 0.75165 0.57157 0.86411 0.94050 0.81228 0.15558 0.07865 0.23518 1.17441 0.81410 0.75313 0.53584 0.91845 0.75696 0.92855 0.04574 0.24265 0.07865 1.17441 0.81412 0.75392 0.53089 0.86423 0.92431 0.81675 0.07777 0.10469 0.17974 1.17441 0.81411 0.75379 0.53813 0.91955 0.75654 0.92904 0.02453 0.24615 0.09559 1.17441 0.81410 0.75303 0.53446 0.87644 0.91077 0.81799 0.19412 -0.02637 0.20183 1.17442 0.81416 0.75429 0.54038 0.93502 0.76110 0.90782 0.13885 0.24344 -0.02546 1.17442 0.81416 0.75415 0.53815 0.86365 0.92642 0.81384 0.09043 0.12127 0.15120 0.51420 0.24611 0.51620 0.25771 0.51721 0.28337 0.51708 0.24874 0.51149 0.27909 0.51157 0.28285 0.51007 0.28563 0.50977 0.24161 0.51368 0.26300 0.50881 0.29823 0.51322 0.26150 0.51903 0.23514 0.51684 0.23352 0.51672 0.25709 0.51133 0.20027 0.51650 0.25968 0.51668 0.26230 0.51637 0.25969 0.51685 0.26143 0.51603 0.25653 0.51639 0.25923 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 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 -0.114848 0.103288 -0.570318 -0.010580 -0.510550 0.372796 0.392448 -0.724489 -0.644409 -0.424491 -0.390273 -0.358305 -0.397867 -0.248488 -0.240823 -0.251847 -0.250778 -0.244009 -0.247690 0.239687 0.226082 0.199423 0.234181 0.209421 0.205582 0.204305 0.248617 0.223325 0.192962 0.225282 0.245824 0.249635 0.226184 0.288407 0.223817 0.221016 0.223941 0.221716 0.227445 0.224379 0.00000 -1.15189160e-01 -4.79855201e-01 -9.94427906e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2928 -1.2197 -0.2528 1.2795 -108.9537 -110.6757 -108.3349 -2.6328 2.8299 -0.6150 0.3677 -1.3542 0.9865 -2.6328 2.8299 -0.6150 -51.9756 37.2959 5.6185 21.0618 12.2765 10.4933 -17.3263 -0.1317 -1.5696 2.5280 -3428.1333 -2299.3290 -827.8092 37.5481 -4.2276 89.3849 -65.3464 -35.1746 -40.1257 -1024.3476 -702.1294 -564.8838 18.3130 14.2706 14.8715 0 -752.2067018 8.453E-9 1.17E-5 0.2734009,-1.0068478,0.7334469,-1.9574348,2.1039935,-0.4572206 C01 [X(C18H21N1)] -0.1151892 -0.4798552 -0.0994428 @ 0.000010375 0.000018977 0.000002358 0.000010207 0.000031058 0.000001043 -0.000005050 -0.000013693 -0.000001273 0.000028218 0.000004746 0.000015077 0.000015602 0.000002452 0.000006758 -0.000017867 -0.000022353 -0.000042932 -0.000012077 -0.000032448 -0.000006488 -0.000022734 -0.000018778 -0.000003703 -0.000004568 -0.000005803 0.000000750 0.000013735 0.000012800 0.000003538 -0.000014294 -0.000000080 0.000003845 -0.000017680 0.000009781 0.000016310 0.000019615 0.000020734 0.000014594 -0.000020847 0.000004115 0.000002549 0.000003858 0.000005317 0.000006267 0.000010755 0.000000169 0.000002640 -0.000003079 -0.000020670 0.000011571 0.000003355 -0.000008436 -0.000025774 -0.000009593 0.000005803 0.000002003 0.000007416 0.000006982 0.000003049 0.000019150 0.000011471 -0.000016836 -0.000007794 -0.000002428 -0.000002831 0.000008251 -0.000016309 0.000001133 -0.000015942 0.000000769 -0.000007054 0.000012497 0.000006447 -0.000003595 0.000018354 0.000009158 0.000007491 -0.000003990 0.000007994 0.000013875 0.000000169 -0.000001788 0.000003017 0.000002528 0.000001664 -0.000003863 -0.000002211 -0.000004076 0.000002346 0.000000093 0.000005517 -0.000000204 0.000001667 0.000000978 -0.000001985 -0.000002093 -0.000004676 -0.000010054 -0.000013387 -0.000016010 0.000002475 0.000003590 0.000002559 -0.000009392 -0.000000152 0.000000756 0.000005773 -0.000009849 -0.000004995 -0.000009807 -0.000003804 0.000003600 0.000009891 -0.000001378 -0.000000647 -0.000009039 -0.000001050 -0.000000656 0.000016476 230.19929999999988 AuxInfo=1/0/N:8,9,18,19,14,16,15,17,10,12,11,13,3,5,4,6,7,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:40NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247962 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:8,9,18,19,14,16,15,17,10,12,11,13,3,5,4,6,7,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:40NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27243.inp" -scrdir="/scratch/" chk=000247962-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247962 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000060 0.088606 0.027430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.7850715250 232 540 232 68 68 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 40 40 40 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 0 230.19929999999988 AuxInfo=1/0/N:8,9,18,19,14,16,15,17,10,12,11,13,3,5,4,6,7,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:40NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402893 0.000000 2.420510 1.574409 0.000000 1.496847 2.516263 1.560991 0.000000 1.476893 1.559185 2.405811 2.416469 0.000000 3.749281 1.541396 2.611460 3.835661 2.543667 0.000000 3.119143 1.555266 2.564361 3.315663 2.594014 2.527233 0.000000 2.512689 3.604647 2.605455 1.541774 3.682555 5.035263 3.836029 0.000000 1.467792 3.764151 3.715492 2.508134 2.485513 4.938337 4.528427 3.307822 0.000000 4.752835 2.601065 2.994185 4.443646 3.739756 1.417577 3.525404 5.587733 5.933498 0.000000 4.483736 2.573742 3.359037 4.423560 3.895905 2.924654 1.421179 4.786580 5.920284 3.509806 0.000000 4.443104 2.554899 3.907066 4.912596 3.011682 1.421445 3.199388 6.140767 5.446915 2.431871 3.563602 0.000000 3.078025 2.606265 3.449265 3.611551 2.959446 3.780116 1.419299 3.783483 4.291427 4.902164 2.435250 4.205314 0.000000 6.038113 3.898660 4.398866 5.817056 4.889426 2.466671 4.714262 6.998524 7.131257 1.414950 4.499004 2.813637 6.081021 0.000000 5.483232 3.883936 4.598203 5.478288 5.047906 4.294988 2.468021 5.534082 6.875461 4.855948 1.412206 4.737254 2.819429 5.721121 0.000000 5.793023 3.865714 5.063673 6.180155 4.352927 2.468182 4.473756 7.445357 6.726403 2.816951 4.541486 1.410508 5.531287 2.438489 5.621145 0.000000 4.408951 3.904514 4.667409 4.849803 4.363599 4.915259 2.464137 4.699341 5.535191 5.940295 2.813022 5.231811 1.413697 7.031996 2.437027 6.441869 0.000000 6.483984 4.400926 5.270038 6.569780 5.144586 2.860288 5.110396 7.823670 7.481475 2.452182 4.948928 2.449415 6.354458 1.412030 6.070836 1.415002 7.258800 0.000000 5.462050 4.414831 5.148833 5.666113 5.245156 5.133673 2.860188 5.505958 6.721372 5.931975 2.450584 5.465404 2.454824 6.889610 1.413665 6.491064 1.413130 7.146612 0.000000 3.255525 2.231764 1.103360 2.221854 3.354783 3.149848 2.637603 2.637868 4.592990 3.278773 3.044609 4.500025 3.547644 4.659377 4.136534 5.586890 4.524162 5.660075 4.776933 0.000000 3.084840 2.204052 1.104726 2.187118 2.893292 2.656930 3.465381 3.374257 4.150385 2.631445 4.104182 3.983414 4.475977 3.927570 5.425599 4.936383 5.714852 4.921038 6.122356 1.786176 0.000000 2.148113 3.293108 2.189161 1.118142 3.007174 4.368034 4.333977 2.169312 2.602597 4.790907 5.398110 5.446148 4.702091 6.082827 6.522120 6.608814 5.962623 6.888644 6.773834 2.900794 2.279434 0.000000 2.131903 2.235828 3.395733 3.359743 1.106555 3.009379 2.759973 4.425498 2.851918 4.370270 4.057156 3.001224 2.788870 5.378058 5.034058 4.333241 4.076259 5.370688 5.049726 4.229992 3.955184 4.014314 0.000000 2.168715 2.193820 2.817728 2.896208 1.119331 2.612145 3.523000 4.356219 2.726648 3.625260 4.687300 2.963183 4.055452 4.609846 5.939898 4.104446 5.452979 4.812945 6.267665 3.884240 2.877772 3.101800 1.795616 0.000000 2.763304 4.425101 3.560067 2.196409 4.160079 5.891171 4.654738 1.106002 3.072179 6.542146 5.714977 6.889893 4.343410 7.942535 6.384783 8.228359 5.198695 8.698952 6.168542 3.727582 4.257099 2.540677 4.787351 4.793341 0.000000 3.472228 4.206417 2.910069 2.193567 4.518757 5.492298 4.482190 1.106579 4.234959 5.784545 5.205755 6.731450 4.625214 7.170832 5.942229 7.953259 5.447960 8.151282 6.059410 2.659185 3.468751 2.488352 5.363365 5.076128 1.787853 0.000000 2.793183 3.498478 2.829264 2.183645 3.779593 4.975044 3.270319 1.103494 3.799072 5.622308 4.123473 6.010726 3.020972 7.030114 4.665274 7.342371 3.732646 7.791453 4.506688 2.632318 3.807000 3.091859 4.339509 4.657034 1.789467 1.796931 0.000000 2.118780 4.514212 4.203707 2.747444 3.428660 5.815769 5.108628 3.043916 1.104596 6.740841 6.467963 6.435404 4.712083 8.005181 7.312350 7.744669 5.818647 8.453851 7.042107 4.920770 4.699930 2.767708 3.804964 3.768445 2.458984 3.927517 3.616032 0.000000 2.167579 4.119158 3.947614 2.867078 2.834052 5.055339 5.171565 3.905201 1.120168 5.904850 6.514362 5.559925 5.170245 7.006528 7.600867 6.713142 6.486182 7.367074 7.597596 4.927707 4.082477 2.542225 3.348979 2.616468 3.725126 4.657583 4.579053 1.799323 0.000000 2.118472 4.184601 4.491942 3.450304 2.737479 5.270153 4.784002 4.185543 1.105316 6.421934 6.204160 5.507392 4.352643 7.538308 7.067897 6.769729 5.512357 7.695415 6.782212 5.373323 4.981536 3.675419 2.660163 3.005763 3.907327 5.191216 4.477486 1.783360 1.799078 0.000000 4.779692 2.826140 2.625102 4.130513 4.065287 2.182356 3.724653 5.130415 5.990902 1.095260 3.663023 3.431923 5.092185 2.167494 4.978308 3.911997 6.108639 3.435276 6.071700 2.678844 2.128624 4.404199 4.869223 4.020851 6.138720 5.134794 5.237945 6.663979 5.956973 6.638321 0.000000 4.980123 2.761475 3.410259 4.744869 4.248503 2.605927 2.181820 5.267913 6.422058 2.775960 1.095811 3.352329 3.432197 3.627075 2.169136 4.087395 3.908601 4.211741 3.437014 3.057326 3.890974 5.583184 4.553200 4.830556 6.277185 5.536138 4.761657 7.032789 6.861328 6.788646 2.913718 0.000000 4.203591 2.737562 4.250870 4.980649 2.772719 2.180178 3.138099 6.145655 5.091276 3.428254 3.739151 1.096468 3.801616 3.909872 4.753470 2.169361 4.795565 3.437766 5.213523 4.903897 4.523502 5.595411 2.370326 2.889992 6.773332 6.884434 5.945340 6.092338 5.326874 4.949782 4.344253 3.835042 0.000000 2.384118 2.802110 3.525904 3.245204 2.567405 4.128510 2.171248 3.455755 3.380017 5.340428 3.426146 4.511514 1.094856 6.559660 3.913403 5.899967 2.180411 6.803958 3.445639 3.858266 4.528120 4.267956 2.318442 3.672816 3.781347 4.455717 2.865723 3.766242 4.346797 3.348215 5.529659 4.336666 3.981516 0.000000 6.869934 4.775979 5.015372 6.467137 5.825525 3.453609 5.576667 7.585221 7.959055 2.176742 5.231813 3.909761 6.977491 1.096181 6.395855 3.434951 7.887605 2.178241 7.646876 5.144565 4.414043 6.639050 6.398414 5.512188 8.563197 7.612652 7.665140 8.782407 7.773835 8.449699 2.485977 4.255184 5.005957 7.487379 0.000000 6.505704 4.747918 5.382158 6.391663 6.018143 4.926455 3.455532 6.421927 7.920972 5.252602 2.174579 5.338013 3.915717 5.936363 1.096332 6.013819 3.433942 6.296223 2.180192 4.807278 6.107138 7.396438 6.034647 6.842231 7.318765 6.707311 5.565012 8.360193 8.606329 8.140696 5.340845 2.489493 5.475555 5.009634 6.482821 0.000000 6.483408 4.728572 6.030668 7.042176 5.010445 3.455853 5.212616 8.309418 7.304326 3.912969 5.297888 2.173857 6.109232 3.434435 6.237140 1.096064 6.932708 2.180921 6.999307 6.588553 5.951481 7.481700 4.781594 4.747235 9.031896 8.890968 8.170952 8.356139 7.297972 7.197625 5.008026 4.944061 2.491429 6.436283 4.345164 6.610070 0.000000 4.834777 4.778863 5.485889 5.408953 4.975391 5.872105 3.451326 5.095560 5.752122 6.962775 3.909463 6.110295 2.174091 8.067282 3.433511 7.340637 1.096479 8.242220 2.178785 5.391277 6.559625 6.498166 4.570844 6.078892 5.386907 5.906633 4.118436 5.908322 6.788065 5.603348 7.132102 5.005059 5.545817 2.504458 8.946716 4.344800 7.753191 0.000000 7.555861 5.496621 6.334971 7.641235 6.201380 3.956047 6.165846 8.903772 8.508498 3.446850 5.911594 3.443844 7.397251 2.181861 6.947217 2.184381 8.244567 1.095761 8.056214 6.696573 5.925916 7.914841 6.384150 5.809411 9.782335 9.201723 8.877971 9.497912 8.342158 8.694190 4.339412 5.126469 4.343027 7.863835 2.515162 7.063474 2.517983 9.225180 0.000000 6.471029 5.510825 6.204144 6.673553 6.309407 6.192026 3.956232 6.374849 7.678838 6.946117 3.445384 6.459433 3.449336 7.840707 2.183602 7.412027 2.183978 8.060379 1.096044 5.765635 7.182475 7.785436 6.056519 7.342567 6.976660 6.887445 5.323426 7.932860 8.598178 7.693168 7.072412 4.342239 6.176541 4.353009 8.561832 2.517610 7.853361 2.516864 8.918264 0.000000 C18H21N 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 0 230.19929999999988 AuxInfo=1/0/N:8,9,18,19,14,16,15,17,10,12,11,13,3,5,4,6,7,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:40NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4671505 0.3268450 0.2375425 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= 12246 NPrTT= 61887 LenC2= 11319 LenP2D= 36989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.902639975556 -752.016227834543 -0.113587858987 -752.200872920116 -0.184645085573 -752.200474651307 0.000398268809 -752.206281671991 -0.005807020683 -752.206499408811 -0.000217736821 -752.206523146884 -0.000023738073 -752.206526581833 -0.000003434948 -752.206652355025 -0.000125773192 -752.206652532854 -0.000000177829 -752.206652565765 -0.000000032911 -752.206652734338 -0.000000168573 -752.206652743651 -0.000000009313 -752.206652744164 -0.000000000513 -752.206652744179 -0.000000000015 -752.206652744231 -0.000000000052 -752.206652744 16 7.481302651155e+02 -4.561404109638e+03 1.653282120253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606130. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.43D+02 6.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 6.37D+01 1.17D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.64D-01 4.11D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.75D-05 6.33D-04. 64 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.89D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.38D-12 9.68D-08. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.25D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.105 -6.114 186.134 12.274 -1.421 163.054 383.919 -13.041 312.451 47.003 -7.365 326.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3862.300S 2018-01-28T04:51:05.000+01:00 -13.98272 -9.92392 -9.92263 -9.91568 -9.91293 -9.90976 -9.90554 -9.90480 -9.90397 -9.90353 -9.90181 -9.90041 -9.89554 -9.89512 -9.89459 -9.89240 -9.89136 -9.88750 -9.87390 -0.84565 -0.78025 -0.76351 -0.72606 -0.68996 -0.67181 -0.66604 -0.66096 -0.65165 -0.61159 -0.59096 -0.55168 -0.54258 -0.53494 -0.52831 -0.49521 -0.49391 -0.46474 -0.45282 -0.42797 -0.41501 -0.40499 -0.39924 -0.39638 -0.39156 -0.38445 -0.37204 -0.36989 -0.36554 -0.35859 -0.35494 -0.34552 -0.33616 -0.32591 -0.31882 -0.31639 -0.30711 -0.30266 -0.29965 -0.29947 -0.28912 -0.28058 -0.27678 -0.27196 -0.22420 -0.22157 -0.21419 -0.20479 -0.15635 -0.03772 -0.03701 -0.02807 -0.02184 0.07190 0.08347 0.08950 0.09477 0.10050 0.10395 0.10669 0.11611 0.11968 0.12305 0.13053 0.13094 0.13523 0.14133 0.14242 0.14785 0.15344 0.15669 0.15897 0.16310 0.17024 0.17510 0.18315 0.19244 0.19620 0.20107 0.21052 0.21454 0.22081 0.22530 0.22861 0.23208 0.23932 0.25264 0.25310 0.25954 0.26837 0.27676 0.27907 0.28220 0.28638 0.29033 0.29703 0.30487 0.31231 0.31570 0.32309 0.33187 0.34151 0.35346 0.35843 0.36430 0.36508 0.36907 0.37618 0.37668 0.38370 0.38462 0.38893 0.40008 0.40597 0.40973 0.41560 0.41872 0.42228 0.42550 0.43080 0.43824 0.44461 0.45576 0.46222 0.47243 0.47908 0.48670 0.49401 0.50620 0.50839 0.51646 0.53709 0.54263 0.56354 0.57664 0.58227 0.60158 0.61136 0.62044 0.62734 0.63121 0.64519 0.65027 0.65487 0.67241 0.68705 0.69727 0.72227 0.73326 0.74809 0.79046 0.80408 0.86132 0.87077 0.88372 0.91037 0.92089 0.92227 0.93062 0.94731 0.95268 0.97071 0.98111 0.98621 1.00176 1.03003 1.03459 1.04680 1.05548 1.06684 1.07957 1.08853 1.11456 1.11516 1.14081 1.14614 1.15187 1.16020 1.16895 1.20640 1.22504 1.22880 1.25591 1.26645 1.30501 1.32540 1.34204 1.37100 1.41759 1.43062 1.50276 1.54410 1.57061 1.61006 22.31335 22.40738 22.52630 22.55898 22.56124 22.57581 22.57980 22.59435 22.63282 22.64436 22.66727 22.67583 22.69002 22.70578 22.72231 22.77829 22.78676 22.80245 31.55776 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 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 -0.114953 0.104073 -0.570548 -0.010154 -0.510691 0.372796 0.392371 -0.724691 -0.644528 -0.424595 -0.390360 -0.358333 -0.397890 -0.248467 -0.240788 -0.251871 -0.250810 -0.244062 -0.247727 0.239684 0.226084 0.199377 0.234179 0.209435 0.205619 0.204322 0.248613 0.223372 0.192924 0.225284 0.245823 0.249642 0.226169 0.288372 0.223801 0.220990 0.223959 0.221731 0.227467 0.224382 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 N C C C C C C C C C C C C C C C C C C -0.114953 0.104073 -0.104781 0.189223 -0.067077 0.372796 0.392371 -0.066137 -0.002947 -0.178772 -0.140718 -0.132164 -0.109518 -0.024666 -0.019798 -0.027912 -0.029079 -0.016595 -0.023345 0.00000 5.37777971e-02 -4.95088067e-01 7.27065004e-02 2.25104575e+02 -6.11382655e+00 1.86134107e+02 1.22742280e+01 -1.42143270e+00 1.63053774e+02 -12.5746 -5.1602 -0.0002 0.0002 0.0005 3.9335 23.1550 38.5194 57.0589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2597 38.4989 57.0090 67.5784 85.8738 125.3738 137.0472 204.2286 214.1289 239.6336 241.3377 256.2592 276.4628 292.0349 314.8829 327.0888 342.6277 401.6618 403.7358 434.9581 453.9593 496.3660 538.2117 583.3318 602.8920 617.0446 621.0827 653.6452 705.1335 707.3720 713.7781 753.0737 766.7957 784.1768 847.8885 852.0842 857.7594 893.7761 903.8305 919.6581 926.9329 957.6865 975.3309 979.2616 990.4405 991.1446 993.7249 995.9758 1005.6591 1014.2914 1028.4278 1030.6989 1040.7112 1068.6185 1085.5169 1093.2427 1111.0202 1116.8117 1123.6380 1161.5311 1170.5372 1172.6319 1188.1721 1193.6014 1196.7493 1202.9419 1212.5783 1233.9935 1266.7516 1286.4261 1314.5579 1320.4434 1323.8987 1341.5872 1350.9014 1373.8625 1376.2662 1381.0546 1431.5737 1433.2403 1434.9141 1466.1454 1468.8474 1471.8998 1476.6829 1477.6357 1480.4419 1485.1951 1492.4303 1585.5527 1588.3439 1607.5467 1613.0600 2849.3962 2857.4708 2870.4931 2977.0514 3007.4230 3010.0740 3017.6212 3065.2543 3072.9672 3074.1631 3092.7005 3116.6572 3119.3650 3124.4429 3124.8513 3137.8572 3138.3984 3144.7488 3146.5890 3158.9241 3162.3936 3.5444 3.6857 3.5631 4.0656 3.5373 3.4609 3.0213 1.4060 1.9406 2.9480 1.1136 3.7196 3.4458 3.8511 3.5181 2.2929 2.6775 2.8237 2.8745 2.6501 3.0165 3.4969 3.1295 3.3614 4.3309 6.3749 5.7082 5.5918 1.6776 1.7603 4.0823 2.6940 1.8630 2.1205 3.3629 1.2815 1.2506 2.1820 1.6031 1.4835 1.4862 2.9313 1.3953 1.6223 2.8465 2.6441 1.4545 1.8601 2.0372 2.3105 2.1592 2.0851 1.6748 1.9067 1.6138 1.7942 1.3968 1.9690 2.3722 1.8906 1.0520 1.0747 2.0320 1.3304 1.1280 1.8414 1.9748 3.1107 1.7754 1.3739 1.4575 1.3812 1.4234 1.3807 1.4097 6.4630 6.7691 1.2501 1.6927 2.0860 1.4898 1.0541 1.0667 1.0979 1.0605 1.1647 1.8728 1.9408 1.0962 6.0456 5.9806 5.9589 6.0390 1.0593 1.0750 1.0766 1.0358 1.0714 1.0779 1.0722 1.0994 1.1005 1.1031 1.1000 1.0842 1.0844 1.0874 1.0875 1.0921 1.0920 1.0957 1.0956 1.1015 1.1014 0.0009 0.0032 0.0068 0.0109 0.0154 0.0321 0.0334 0.0346 0.0524 0.0997 0.0382 0.1439 0.1552 0.1935 0.2055 0.1445 0.1852 0.2684 0.2761 0.2954 0.3663 0.5076 0.5341 0.6739 0.9275 1.4301 1.2973 1.4076 0.4915 0.5190 1.2254 0.9002 0.6454 0.7683 1.4244 0.5482 0.5421 1.0270 0.7716 0.7392 0.7523 1.5840 0.7820 0.9166 1.6452 1.5304 0.8462 1.0871 1.2139 1.4005 1.3455 1.3051 1.0688 1.2829 1.1204 1.2634 1.0158 1.4470 1.7646 1.5028 0.8492 0.8707 1.6902 1.1168 0.9519 1.5699 1.7108 2.7908 1.6785 1.3396 1.4840 1.4189 1.4699 1.4642 1.5158 7.1874 7.5542 1.4048 2.0439 2.5247 1.8073 1.3350 1.3560 1.4014 1.3625 1.4983 2.4184 2.5223 1.4385 8.9548 8.8897 9.0729 9.2580 5.0673 5.1716 5.2263 5.4090 5.7093 5.7542 5.7524 6.0863 6.1231 6.1420 6.1988 6.2047 6.2166 6.2546 6.2563 6.3354 6.3368 6.3841 6.3913 6.4759 6.4900 0.0608 0.0240 0.1097 0.1392 0.5877 0.6329 0.7166 0.4504 0.9970 0.4215 0.2378 4.2457 0.3315 0.7793 0.6018 2.3281 0.5899 0.2663 0.1348 1.8057 0.1425 7.4544 10.0108 12.6451 2.9357 0.0233 0.9488 10.6241 56.0518 51.1990 8.1254 5.2436 43.9169 26.8637 4.4782 0.2751 0.7844 5.3923 0.7652 0.7791 3.0056 11.1221 0.3139 1.1852 0.5910 0.1883 0.0638 1.6285 2.2695 3.9399 1.9598 18.7354 23.1321 17.0719 1.1531 2.8865 8.0851 2.5510 8.8961 14.5236 0.0483 1.2540 11.9588 9.0517 3.0013 4.5762 15.4354 3.8378 10.8076 16.0236 4.1144 0.6660 3.8681 5.8318 9.8708 3.6146 0.2383 17.5305 3.9030 10.1538 1.0051 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