Gaussian 09 GINC-KIMIK2078 CBGUSER 000280868 EM64L-G09RevD.01 24-Mar-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 254.22069999999985 0 1 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8422.inp" -scrdir="/scratch/" chk=000280868.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 000280868 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 5 9 26 3 5 8 4 22 23 6 24 25 7 7 10 11 9 14 15 12 16 13 27 13 17 28 18 29 19 30 20 31 21 32 19 33 34 21 35 36 1.4118 1.4051 0.9995 1.4834 1.3961 1.4352 1.5421 1.108 1.1122 1.5099 1.1097 1.1139 1.4556 1.3929 1.4372 1.4267 1.4407 1.4077 1.4101 1.4205 1.4334 1.3702 1.0879 1.4301 1.4323 1.0889 1.3839 1.0873 1.3831 1.0842 1.3715 1.0913 1.3714 1.0891 1.4203 1.0878 1.0893 1.4254 1.0887 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 3 3 5 2 2 2 4 4 22 3 3 3 6 6 24 1 1 2 4 4 7 5 5 6 2 2 9 1 1 8 6 6 12 7 7 13 10 10 13 11 11 12 8 8 18 9 9 19 10 10 20 12 12 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 26 26 5 8 8 4 22 23 22 23 23 6 24 25 24 25 25 2 7 7 7 10 10 6 11 11 9 14 14 8 15 15 12 16 16 13 27 27 13 17 17 12 28 28 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 107.884 125.8874 126.2021 121.1575 130.9602 107.8722 110.7873 111.0227 109.1439 109.6845 110.0279 106.065 114.8727 108.6719 109.0275 110.712 107.2618 105.9011 109.381 127.6382 122.9803 120.5711 119.9709 119.3941 117.2423 121.9453 120.7934 106.6568 134.3478 118.9953 108.2048 129.9454 121.8496 119.3064 122.4386 118.255 120.3534 119.168 120.4773 119.6843 119.598 120.7176 120.4665 120.8269 118.7062 118.8581 119.7161 121.4258 117.2339 120.9516 121.8145 121.0904 118.5272 120.3818 120.5887 118.5328 120.8785 121.4002 120.1184 118.4814 121.6629 119.8557 118.4814 120.3655 120.8976 118.7368 120.1014 121.0636 118.835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 26 26 5 5 26 26 5 5 5 8 8 8 3 3 8 8 3 3 5 5 2 2 2 22 22 22 23 23 23 3 3 24 24 25 25 1 1 2 2 4 4 10 10 4 4 7 7 5 5 6 6 2 2 14 14 2 2 9 9 1 1 8 8 6 6 16 16 6 6 12 12 7 7 27 27 10 10 17 17 10 10 13 13 8 8 29 29 9 9 30 30 10 10 31 31 12 12 32 32 14 14 33 33 16 16 35 35 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 9 9 9 9 3 3 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 2 7 2 7 8 15 8 15 4 22 23 4 22 23 1 7 1 7 9 14 9 14 6 24 25 6 24 25 6 24 25 7 10 7 10 7 10 6 11 6 11 5 11 5 11 12 16 12 16 13 27 13 27 1 15 1 15 18 29 18 29 19 30 19 30 13 17 13 17 20 31 20 31 12 28 12 28 11 28 11 28 21 32 21 32 19 33 19 33 18 34 18 34 21 35 21 35 20 36 20 36 15 34 15 34 17 36 17 36 -0.0032 179.7562 178.2135 -2.027 -0.1988 179.9478 -178.4084 1.7382 26.5131 148.6455 -94.7886 -154.7903 -32.658 83.9079 179.1702 -0.6027 0.2044 -179.5685 -179.1481 0.9681 -0.3201 179.7961 -40.2332 -164.855 80.1553 -163.1441 72.2341 -42.7556 80.5459 -44.0759 -159.0656 31.0659 -151.8603 154.6085 -28.3177 -90.2905 86.7833 168.2848 -13.2909 -11.9857 166.4386 -4.3318 177.2248 178.5777 0.1342 -176.8602 3.1774 0.2481 -179.7143 -178.8247 0.7611 -0.4555 179.1302 0.3196 -179.8127 -179.7754 0.0923 179.81 -0.204 -0.0628 179.9233 179.7722 -0.2032 -0.0638 179.9608 -0.3207 179.7194 179.6433 -0.3166 -179.7132 0.5681 0.324 -179.3947 0.3806 -179.8187 -179.1997 0.601 0.0058 -179.7992 179.9652 0.1602 0.0813 -179.9349 -179.8781 0.1057 0.0098 -179.997 -179.976 0.0171 0.0085 -179.9875 179.9837 -0.0123 -0.0904 179.9858 179.6231 -0.3007 0.1587 -179.9427 -179.8247 0.0739 0.0186 -179.9852 -179.9747 0.0215 -0.1559 179.9432 179.7695 -0.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 63321 LenC2= 10699 LenP2D= 34964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00959 0.01302 0.01397 0.01428 0.01670 0.01678 0.01698 0.01712 0.01728 0.01740 0.01756 0.01787 0.01933 0.01944 0.01976 0.02021 0.02030 0.02045 0.02063 0.02077 0.02104 0.02135 0.02155 0.02168 0.02193 0.02199 0.02279 0.02995 0.03595 0.04396 0.05551 0.06023 0.08987 0.09074 0.09780 0.11741 0.13725 0.15910 0.15990 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.16059 0.16123 0.20714 0.21952 0.22007 0.22145 0.22454 0.22666 0.22725 0.23860 0.24077 0.24545 0.24705 0.24913 0.25047 0.26085 0.27493 0.31019 0.32202 0.32423 0.32646 0.32830 0.33051 0.34753 0.34818 0.34899 0.34929 0.34951 0.34967 0.34994 0.35072 0.35099 0.35235 0.35628 0.36319 0.36889 0.37705 0.38565 0.38977 0.39618 0.40934 0.41109 0.41561 0.42033 0.42330 0.42931 0.43403 0.44261 0.44927 0.46643 0.47181 0.48334 0.48662 0.49743 0.49921 0.50468 RFO step: Lambda=-7.89375949D-08. 1 2 0.00023254 0.00000008 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.66014 2.64620 1.92200 2.84889 2.64532 2.72582 2.93678 2.09020 2.09949 2.89411 2.08466 2.10062 2.75718 2.68113 2.72360 2.71323 2.73389 2.68641 2.66648 2.74960 2.71991 2.62771 2.07246 2.70757 2.70783 2.07168 2.66075 2.07084 2.66583 2.07090 2.63932 2.06750 2.63787 2.07260 2.69721 2.07062 2.07071 2.70287 2.07068 2.06998 1.90212 2.19081 2.18698 2.08604 2.31812 1.87710 1.91981 1.94586 1.91929 1.90436 1.91496 1.85853 1.99615 1.89647 1.89004 1.93631 1.88030 1.85910 1.90398 2.21256 2.16548 2.06971 2.12797 2.08326 2.04947 2.13133 2.10235 1.86584 2.34338 2.07396 1.87564 2.27346 2.13408 2.08603 2.14666 2.05042 2.10781 2.08946 2.08567 2.08223 2.09045 2.11051 2.10462 2.10333 2.07524 2.07734 2.10407 2.10177 2.05135 2.12340 2.10843 2.12008 2.08938 2.07372 2.11292 2.06958 2.10069 2.11422 2.09003 2.07894 2.11537 2.08464 2.08318 2.10510 2.09142 2.08667 2.08734 2.10318 2.09266 0.00606 3.09727 3.06426 -0.12772 -0.01239 3.12775 -3.07082 0.06933 0.52425 2.63923 -1.58666 -2.69322 -0.57824 1.47905 3.08605 -0.00682 0.00281 -3.09006 -3.08260 0.06344 -0.01025 3.13579 -0.79840 -2.97223 1.29821 -2.93806 1.17129 -0.84145 1.31512 -0.85872 -2.87146 0.59817 -2.61581 2.75070 -0.46329 -1.50386 1.56534 2.94761 -0.20290 -0.25147 2.88120 -0.06581 3.08455 -3.13690 0.01345 -3.07954 0.04818 -0.01089 3.11683 -3.14038 -0.02223 -0.00797 3.11018 0.01390 -3.12639 -3.13134 0.01156 3.12959 -0.01099 -0.00714 3.13546 3.13488 -0.00231 -0.00835 3.13766 0.00288 3.14102 -3.12559 0.01255 -3.13672 0.00115 -0.00874 3.12913 -0.00026 3.13794 -3.11847 0.01973 0.00271 -3.13554 -3.13539 0.00954 -0.00780 3.13604 3.13028 -0.00907 0.00014 -3.14076 3.14073 -0.00017 0.00101 -3.13886 3.13823 -0.00163 -0.00009 -3.14104 -3.13800 0.00424 -0.00127 -3.14091 3.13804 -0.00160 0.00308 -3.14024 -3.13920 0.00067 0.00531 -3.13823 -3.13693 0.00272 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00006 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00005 -0.00010 0.00005 -0.00002 -0.00006 0.00007 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00005 0.00001 0.00000 -0.00006 0.00006 0.00005 0.00003 -0.00008 -0.00004 0.00006 -0.00002 0.00004 0.00001 -0.00005 -0.00003 0.00008 -0.00005 0.00034 0.00008 -0.00085 -0.00112 -0.00045 -0.00006 0.00075 0.00113 -0.00009 -0.00027 -0.00008 0.00001 -0.00017 0.00001 -0.00002 0.00023 -0.00010 0.00016 -0.00026 -0.00044 -0.00017 -0.00035 0.00007 0.00012 -0.00003 0.00024 0.00029 0.00014 0.00018 0.00023 0.00008 -0.00016 0.00022 -0.00017 0.00021 -0.00010 0.00028 -0.00003 -0.00010 -0.00033 -0.00040 0.00030 0.00036 -0.00007 -0.00001 -0.00037 -0.00014 0.00001 0.00024 0.00007 -0.00034 0.00001 -0.00040 0.00038 0.00003 0.00052 0.00018 0.00007 0.00013 -0.00013 -0.00006 -0.00055 -0.00034 -0.00012 0.00009 -0.00001 0.00010 -0.00023 -0.00012 -0.00001 -0.00021 0.00021 0.00001 0.00000 -0.00019 0.00041 0.00022 0.00001 0.00019 -0.00010 0.00008 0.00001 -0.00005 0.00012 0.00005 0.00003 0.00006 -0.00004 0.00000 0.00002 0.00004 -0.00020 -0.00017 -0.00020 -0.00013 0.00000 0.00007 0.00001 -0.00005 0.00008 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00008 0.00014 0.00002 0.00008 -0.00004 -0.00002 0.00007 0.00005 -0.00003 0.00008 0.00004 0.00003 -0.00006 0.00000 0.00005 -0.00004 0.00005 0.00001 -0.00006 0.00006 -0.00011 0.00009 0.00005 -0.00016 0.00003 0.00004 0.00002 0.00007 0.00008 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00011 0.00002 0.00002 0.00011 0.00003 0.00001 0.00000 -0.00006 -0.00005 0.00022 -0.00015 -0.00003 0.00003 -0.00022 0.00022 -0.00005 0.00001 0.00001 0.00009 0.00000 0.00007 -0.00005 -0.00011 0.00000 0.00001 0.00009 -0.00012 0.00011 0.00001 -0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00001 0.00002 -0.00008 0.00006 0.00006 -0.00014 0.00009 -0.00005 -0.00016 0.00020 0.00009 0.00001 -0.00010 -0.00010 0.00017 -0.00007 -0.00006 -0.00004 0.00010 -0.00003 -0.00007 0.00010 -0.00008 -0.00004 0.00013 -0.00003 -0.00013 0.00017 0.00004 0.00012 -0.00015 -0.00002 0.00013 -0.00011 0.00004 0.00014 -0.00018 -0.00002 0.00020 -0.00018 0.00076 0.00038 -0.00054 -0.00092 -0.00066 -0.00011 0.00064 0.00119 -0.00053 -0.00073 -0.00070 0.00028 0.00008 0.00011 0.00007 0.00043 -0.00055 -0.00019 -0.00061 -0.00100 0.00014 -0.00025 0.00053 0.00053 0.00050 0.00082 0.00082 0.00079 0.00083 0.00083 0.00080 -0.00033 -0.00010 -0.00031 -0.00008 -0.00039 -0.00016 0.00018 0.00013 -0.00025 -0.00030 0.00020 0.00025 -0.00002 0.00003 -0.00022 -0.00004 0.00002 0.00020 -0.00001 -0.00030 -0.00006 -0.00035 0.00031 -0.00018 0.00063 0.00014 0.00027 0.00028 -0.00015 -0.00015 -0.00065 -0.00042 -0.00004 0.00019 -0.00003 0.00006 -0.00020 -0.00011 0.00000 -0.00014 0.00017 0.00004 0.00005 -0.00008 0.00034 0.00021 0.00000 0.00012 -0.00009 0.00003 0.00001 -0.00006 0.00010 0.00003 0.00007 0.00006 0.00006 0.00006 -0.00005 0.00005 -0.00028 -0.00018 -0.00014 -0.00006 0.00000 0.00007 0.00003 -0.00001 0.00010 0.00007 0.00004 -0.00006 0.00004 -0.00006 0.00004 0.00007 -0.00004 -0.00001 2.66010 2.64618 1.92207 2.84894 2.64528 2.72590 2.93682 2.09023 2.09943 2.89412 2.08471 2.10058 2.75723 2.68114 2.72354 2.71329 2.73377 2.68650 2.66652 2.74943 2.71994 2.62775 2.07248 2.70764 2.70791 2.07168 2.66073 2.07086 2.66579 2.07095 2.63930 2.06752 2.63785 2.07263 2.69733 2.07064 2.07073 2.70298 2.07071 2.07000 1.90212 2.19076 2.18693 2.08626 2.31797 1.87707 1.91983 1.94565 1.91951 1.90431 1.91497 1.85854 1.99624 1.89647 1.89011 1.93626 1.88019 1.85910 1.90399 2.21265 2.16536 2.06982 2.12798 2.08316 2.04947 2.13124 2.10245 1.86583 2.34337 2.07397 1.87566 2.27339 2.13414 2.08609 2.14652 2.05050 2.10777 2.08931 2.08587 2.08232 2.09046 2.11040 2.10452 2.10349 2.07517 2.07728 2.10403 2.10187 2.05131 2.12332 2.10854 2.12000 2.08933 2.07385 2.11288 2.06945 2.10085 2.11426 2.09014 2.07878 2.11534 2.08477 2.08307 2.10514 2.09155 2.08649 2.08732 2.10338 2.09248 0.00682 3.09764 3.06372 -0.12865 -0.01305 3.12764 -3.07017 0.07052 0.52371 2.63850 -1.58737 -2.69295 -0.57816 1.47916 3.08611 -0.00639 0.00226 -3.09024 -3.08321 0.06244 -0.01011 3.13554 -0.79787 -2.97170 1.29871 -2.93724 1.17211 -0.84066 1.31594 -0.85789 -2.87066 0.59785 -2.61591 2.75039 -0.46337 -1.50425 1.56517 2.94780 -0.20276 -0.25172 2.88090 -0.06560 3.08480 -3.13693 0.01348 -3.07976 0.04813 -0.01087 3.11702 -3.14039 -0.02252 -0.00804 3.10983 0.01421 -3.12657 -3.13070 0.01170 3.12987 -0.01072 -0.00729 3.13531 3.13422 -0.00273 -0.00838 3.13785 0.00285 3.14108 -3.12578 0.01245 -3.13673 0.00101 -0.00857 3.12916 -0.00022 3.13786 -3.11813 0.01994 0.00271 -3.13542 -3.13548 0.00958 -0.00779 3.13598 3.13038 -0.00903 0.00021 -3.14070 3.14080 -0.00012 0.00096 -3.13881 3.13795 -0.00181 -0.00023 -3.14110 -3.13800 0.00431 -0.00124 -3.14091 3.13814 -0.00153 0.00312 -3.14030 -3.13915 0.00061 0.00534 -3.13816 -3.13697 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.001355 0.000233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 5 9 26 3 5 8 4 22 23 6 24 25 7 7 10 11 9 14 15 12 16 13 27 13 17 28 18 29 19 30 20 31 21 32 19 33 34 21 35 36 1.4077 1.4003 1.0171 1.5076 1.3998 1.4424 1.5541 1.1061 1.111 1.5315 1.1032 1.1116 1.459 1.4188 1.4413 1.4358 1.4467 1.4216 1.411 1.455 1.4393 1.3905 1.0967 1.4328 1.4329 1.0963 1.408 1.0958 1.4107 1.0959 1.3967 1.0941 1.3959 1.0968 1.4273 1.0957 1.0958 1.4303 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 5 5 9 3 3 5 2 2 2 4 4 22 3 3 3 6 6 24 1 1 2 4 4 7 5 5 6 2 2 9 1 1 8 6 6 12 7 7 13 10 10 13 11 11 12 8 8 18 9 9 19 10 10 20 12 12 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 26 26 5 8 8 4 22 23 22 23 23 6 24 25 24 25 25 2 7 7 7 10 10 6 11 11 9 14 14 8 15 15 12 16 16 13 27 27 13 17 17 12 28 28 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 108.9832 125.5243 125.3045 119.5214 132.8183 107.5499 109.9968 111.4898 109.9673 109.1118 109.7191 106.486 114.371 108.66 108.2913 110.9425 107.7332 106.5184 109.0902 126.7704 124.0729 118.5854 121.9239 119.3623 117.4261 122.1163 120.4556 106.9046 134.2659 118.8291 107.4661 130.2599 122.274 119.5206 122.9946 117.4803 120.7689 119.7173 119.5003 119.3029 119.7738 120.923 120.5858 120.5117 118.9023 119.0231 120.5542 120.4227 117.5335 121.6617 120.8044 121.4715 119.7125 118.8156 121.0612 118.5781 120.3606 121.136 119.7496 119.1143 121.2015 119.4411 119.3574 120.6134 119.8293 119.5573 119.596 120.5033 119.9006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 26 26 5 5 26 26 5 5 5 8 8 8 3 3 8 8 3 3 5 5 2 2 2 22 22 22 23 23 23 3 3 24 24 25 25 1 1 2 2 4 4 10 10 4 4 7 7 5 5 6 6 2 2 14 14 2 2 9 9 1 1 8 8 6 6 16 16 6 6 12 12 7 7 27 27 10 10 17 17 10 10 13 13 8 8 29 29 9 9 30 30 10 10 31 31 12 12 32 32 14 14 33 33 16 16 35 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 9 9 9 9 3 3 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 2 7 2 7 8 15 8 15 4 22 23 4 22 23 1 7 1 7 9 14 9 14 6 24 25 6 24 25 6 24 25 7 10 7 10 7 10 6 11 6 11 5 11 5 11 12 16 12 16 13 27 13 27 1 15 1 15 18 29 18 29 19 30 19 30 13 17 13 17 20 31 20 31 12 28 12 28 11 28 11 28 21 32 21 32 19 33 19 33 18 34 18 34 21 35 21 35 20 36 20 36 15 34 15 34 17 36 17 0.3474 177.4603 175.5692 -7.3179 -0.7101 179.207 -175.9449 3.9722 30.0372 151.2167 -90.9091 -154.3104 -33.1309 84.7433 176.8175 -0.3906 0.1609 -177.0472 -176.6202 3.6348 -0.5874 179.6676 -45.7447 -170.2963 74.3822 -168.3384 67.11 -48.2114 75.3506 -49.2011 -164.5225 34.2728 -149.875 157.6033 -26.5446 -86.1649 89.6872 168.8859 -11.6253 -14.4083 165.0806 -3.7705 176.7317 -179.7313 0.7709 -176.4445 2.7603 -0.6237 178.5811 -179.9306 -1.2734 -0.4569 178.2003 0.7961 -179.1291 -179.4123 0.6624 179.3125 -0.63 -0.4089 179.6486 179.6152 -0.1321 -0.4783 179.7744 0.1653 179.9674 -179.083 0.7191 -179.7211 0.0658 -0.501 179.2858 -0.015 179.7907 -178.675 1.1306 0.1553 -179.6534 -179.6444 0.5468 -0.4469 179.6818 179.3519 -0.5194 0.0082 -179.9525 179.9508 -0.0099 0.0578 -179.8432 179.8073 -0.0937 -0.0053 -179.9683 -179.794 0.243 -0.0726 -179.9607 179.7964 -0.0917 0.1765 -179.9224 -179.8626 0.0385 0.3041 -179.8071 -179.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291428 0.000000 3.700582 1.483407 0.000000 4.205332 2.490420 1.542080 0.000000 1.411820 1.396136 2.508540 2.828871 0.000000 3.772175 2.865071 2.572235 1.509884 2.432134 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0.32500 0.86322 0.90114 0.82531 -0.06149 0.00954 0.20369 1.17430 0.81371 0.74976 0.47642 0.92590 0.92140 0.78154 -0.08267 -0.17036 0.22063 1.17431 0.81396 0.74751 0.53312 0.94205 0.92189 0.77879 0.16116 0.12134 0.25721 1.17431 0.81378 0.75524 0.43222 0.92664 0.92241 0.77607 -0.11035 -0.30025 0.20076 1.17433 0.81394 0.74896 0.56905 0.93684 0.93088 0.76594 0.17442 0.14665 0.24415 1.17432 0.81400 0.74944 0.53859 0.92346 0.94054 0.77570 0.06632 0.20112 0.24736 1.17429 0.81411 0.74639 0.51757 0.91163 0.94027 0.80010 0.03617 0.17472 0.25767 1.17433 0.81395 0.75157 0.53241 0.93571 0.93362 0.76544 0.05397 0.17065 0.24457 1.17435 0.81395 0.75339 0.53824 0.91977 0.94816 0.76097 0.08535 0.19322 0.24873 1.17436 0.81413 0.75178 0.51287 0.93403 0.91384 0.77874 0.09610 0.03042 0.25092 1.17437 0.81414 0.75363 0.52057 0.93621 0.91215 0.77373 0.10655 -0.01576 0.24712 1.17437 0.81407 0.75329 0.52823 0.93889 0.92764 0.75737 0.04710 0.08842 0.24363 1.17437 0.81411 0.75320 0.52784 0.94630 0.91780 0.76204 0.14984 -0.03677 0.24237 0.51204 0.26605 0.51019 0.26422 0.51451 0.27247 0.50804 0.25433 0.50199 0.19409 0.52255 0.25996 0.51951 0.24000 0.52017 0.24194 0.52047 0.24277 0.52009 0.25657 0.51984 0.23627 0.52011 0.25635 0.51926 0.25673 0.51950 0.24992 0.51943 0.24901 0.9012 -0.8822 -0.2441 1.2845 -113.9154 -101.9288 -129.6366 3.0579 0.7464 0.7851 1.2448 13.2315 -14.4763 3.0579 0.7464 0.7851 40.5933 -24.2633 0.9605 -4.2865 -9.4860 -0.4048 1.0275 1.2513 -1.0143 -9.7780 -7827.9731 -1259.1715 -176.1417 17.1063 19.0420 15.3745 0.9734 -4.4347 -1.5557 -1486.2423 -1651.7878 -282.3667 9.1200 7.4802 -0.9186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286939 0.000000 3.708292 1.507567 0.000000 4.200186 2.508045 1.554078 0.000000 1.407686 1.399842 2.512383 2.825378 0.000000 3.791755 2.914318 2.593237 1.531498 2.459417 0.000000 2.563064 2.525246 2.961929 2.537276 1.459037 1.418794 0.000000 2.295628 1.442443 2.703593 3.892795 2.293015 4.320952 3.702182 0.000000 1.400308 2.321034 3.812360 4.712034 2.285796 4.714137 3.701407 1.446710 0.000000 5.019568 4.351145 3.887104 2.599452 3.786106 1.441269 2.468917 5.755806 6.069756 0.000000 3.075446 3.819433 4.373607 3.867084 2.533313 2.477804 1.435781 4.797931 4.428533 2.853355 0.000000 5.291386 5.212746 5.056377 3.922671 4.312847 2.502193 2.854076 6.514630 6.532825 1.455025 2.452331 0.000000 4.461711 4.972643 5.226603 4.395642 3.801377 2.866440 2.457180 6.084981 5.808412 2.492112 1.390524 1.432785 0.000000 3.630060 2.638957 3.461121 4.837357 3.700870 5.538767 5.075689 1.421589 2.469269 6.974694 6.211042 7.841083 7.482456 0.000000 2.550637 3.671921 5.123085 6.095212 3.670327 6.113692 5.043884 2.502808 1.411039 7.450862 5.603379 7.832601 6.992915 2.886158 0.000000 6.303530 5.283778 4.461181 3.036922 4.990704 2.531443 3.808092 6.721971 7.236170 1.439317 4.291010 2.474163 3.786420 7.805219 8.637994 0.000000 6.701848 6.613650 6.333144 5.096945 5.745650 3.809895 4.286966 7.937221 7.961022 2.498203 3.763266 1.432920 2.493235 9.248796 9.248761 2.830982 0.000000 4.182031 3.848071 4.840012 6.171519 4.658223 6.751008 6.103768 2.438362 2.802550 8.189044 7.079656 8.938726 8.420551 1.408009 2.472535 9.105286 10.365571 0.000000 3.766939 4.246323 5.521053 6.699909 4.646358 6.992307 6.090983 2.835808 2.412761 8.394215 6.824712 8.935480 8.210296 2.469405 1.410695 9.470145 10.366035 1.427304 0.000000 7.490365 6.640230 5.846811 4.433292 6.237557 3.805573 4.942286 8.076211 8.511730 2.474130 5.121500 2.841663 4.274393 9.187824 9.902446 1.396669 2.442622 10.476357 10.793902 0.000000 7.670101 7.223324 6.668357 5.308708 6.564522 4.317362 5.143981 8.621633 8.839281 2.876471 4.915051 2.462890 3.772086 9.847255 10.183980 2.455812 1.395899 11.058191 11.208441 1.430297 0.000000 4.437207 2.172075 1.106085 2.182703 3.393191 3.519573 3.974703 2.953856 4.264016 4.741804 5.405417 6.003646 6.252118 3.289428 5.439547 5.104336 7.231808 4.686272 5.589362 6.485321 7.442762 0.000000 4.192839 2.156615 1.111002 2.194222 3.042046 2.976601 3.359045 3.198296 4.288442 4.101764 4.643712 5.217134 5.416116 3.835119 5.555377 4.613707 6.429975 5.186573 5.907138 5.931107 6.736171 1.776289 0.000000 5.252773 3.447775 2.174659 1.103153 3.861390 2.184072 3.430932 4.796655 5.725977 2.743707 4.643772 4.181545 4.935104 5.593338 7.101506 2.656747 5.142357 6.975544 7.624211 3.994347 5.079185 2.546384 2.442285 0.000000 4.397392 2.857435 2.176044 1.111599 3.161777 2.148999 2.998951 4.076385 4.851257 3.087361 4.280764 4.356538 4.816366 4.957671 6.168609 3.419537 5.483728 6.232694 6.745792 4.755625 5.654307 2.422142 3.086060 1.774798 0.000000 1.017077 3.263886 4.624433 4.920078 2.163290 4.257345 2.894944 3.278131 2.154411 5.306123 2.925567 5.310461 4.268928 4.556014 2.911208 6.671472 6.657374 4.936228 4.276965 7.748743 7.749852 5.397974 5.088561 5.972504 5.077361 0.000000 2.777466 4.145342 4.992109 4.733139 2.769751 3.466117 2.196669 4.836123 4.155554 3.949857 1.096697 3.443840 2.153646 6.239441 5.138540 5.387523 4.644606 6.916048 6.453121 6.189322 5.884627 6.004534 5.252022 5.589181 5.103799 2.314282 0.000000 5.139373 5.941854 6.288318 5.491829 4.694338 3.962699 3.454783 6.959456 6.522400 3.481513 2.164102 2.184732 1.096288 8.370096 7.597821 4.656624 2.712440 9.219720 8.883370 4.901033 4.103977 7.325023 6.441814 6.014558 5.887692 4.760249 2.487260 0.000000 4.487762 2.986826 3.318543 4.760921 4.270140 5.713392 5.511361 2.192178 3.471493 7.112277 6.768449 8.130060 7.951292 1.095841 3.981943 7.764600 9.494353 2.178528 3.462573 9.156398 9.951321 2.851240 3.609235 5.340213 4.893676 5.464232 6.941263 8.905066 0.000000 2.894411 4.512721 6.006691 6.842188 4.219578 6.661492 5.455380 3.501276 2.194379 7.912105 5.755477 8.110978 7.119432 3.982007 1.095872 9.181814 9.489540 3.467844 2.185034 10.380385 10.526112 6.412822 6.435165 7.883638 6.900104 2.867356 5.108086 7.584787 5.077764 0.000000 6.511280 5.138635 4.077534 2.682849 5.134753 2.778511 4.185607 6.556297 7.268261 2.197646 4.956622 3.472852 4.681394 7.492594 8.671631 1.094074 3.924752 8.845122 9.362954 2.149583 3.439358 4.521915 4.251132 1.992011 3.005113 7.018079 6.039366 5.626624 7.311404 9.322950 0.000000 7.148596 7.353605 7.222746 6.060123 6.352929 4.681106 4.910425 8.606875 8.473933 3.484025 4.092501 2.181682 2.706975 9.961963 9.690482 3.927723 1.096775 11.003913 10.883900 3.442978 2.167739 8.166718 7.304211 6.182869 6.437639 6.958726 4.785314 2.462720 10.289908 9.818327 5.021523 0.000000 5.276880 4.784278 5.602208 6.987062 5.701156 7.693432 7.132208 3.434007 3.898013 9.132301 8.149470 9.946738 9.478430 2.171220 3.453305 9.972589 11.366559 1.095723 2.181669 11.357019 12.006167 5.286340 5.892669 7.710008 7.025211 6.026969 8.005223 10.294555 2.506635 4.357950 9.633634 12.035189 0.000000 4.696901 5.340337 6.611995 7.790968 5.682911 8.060255 7.111583 3.931364 3.410629 9.451038 7.758024 9.939948 9.148322 3.452019 2.170344 10.548832 11.365546 2.184363 1.095775 11.864254 12.245778 6.646207 6.978436 8.717402 7.809267 5.067890 7.296057 9.761693 4.354208 2.510539 10.453407 11.840912 2.497642 0.000000 8.444576 7.416396 6.472858 5.066289 7.148684 4.690626 5.920519 8.854978 9.397711 3.463741 6.193217 3.937400 5.370118 9.883333 10.798575 2.161915 3.431098 11.211376 11.621687 1.095758 2.189217 6.984264 6.530220 4.442414 5.327449 8.756499 7.268885 5.978511 9.752512 11.327858 2.469070 4.344372 12.042127 12.702899 0.000000 8.721283 8.317961 7.743269 6.376095 7.644108 5.412740 6.213229 9.715333 9.912893 3.971781 5.889133 3.457891 4.659028 10.941344 11.247161 3.442737 2.168101 12.152300 12.290066 2.192633 1.095387 8.497903 7.781515 6.086107 6.695478 8.755658 6.806491 4.805545 11.035696 11.559299 4.333554 2.506260 13.100801 13.321986 2.516878 0.000000 1.0638709 0.1568016 0.1375376 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 63321 LenC2= 10671 LenP2D= 34804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -824.497433917424 -824.604655754056 -0.107221836633 -824.724085097328 -0.119429343272 -824.731303069653 -0.007217972325 -824.793753298935 -0.062450229282 -824.794411725178 -0.000658426242 -824.794589239288 -0.000177514110 -824.794613901364 -0.000024662077 -824.794799817364 -0.000185916000 -824.794812527249 -0.000012709885 -824.794803278358 0.000009248890 -824.794814847857 -0.000011569498 -824.794815170741 -0.000000322884 -824.794815172691 -0.000000001950 -824.794815172723 -0.000000000032 -824.794815172740 -0.000000000017 -824.794815172772 -0.000000000032 -824.794815173 17 8.212485869191e+02 -4.867293472787e+03 1.745291262003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. 3.54546780e-01 -3.47072832e-01 -9.60175189e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003023865 0.024097660 0.004836508 -0.006724500 -0.007256473 -0.004482540 0.001575582 0.010548284 0.005907363 0.000023842 0.011130966 -0.004023503 -0.001618752 -0.000776933 -0.003081720 0.014367012 0.009551852 0.002175633 -0.014123822 -0.008532989 0.002293784 0.008205273 -0.009880553 -0.000618236 0.001486500 -0.006375312 -0.000231628 -0.009271954 0.011806163 -0.000592245 -0.011084009 -0.000239302 -0.001401320 0.010012104 -0.016639247 0.001498032 0.013941620 -0.002295044 -0.000016363 0.009745540 0.009026844 0.001423013 0.018347809 -0.007641249 -0.000886898 -0.017157495 0.004651862 -0.000984663 -0.011505108 -0.012757318 0.001005281 -0.014859577 -0.002077132 -0.000602751 -0.017171117 0.007828623 0.000666357 0.016204502 0.000466002 0.000084704 0.013341691 0.011702717 -0.000957892 0.001157756 -0.000306704 0.000561168 0.001197994 0.001144287 -0.000370503 -0.003856062 -0.002664748 -0.001525999 -0.000886737 0.000509705 0.001067418 0.001973586 -0.015557964 -0.002773034 -0.002460171 -0.005305476 0.001064143 0.002214073 -0.004393118 0.000472280 -0.000731568 0.006031761 0.000863237 -0.002178614 -0.007674385 -0.001010913 0.002474279 0.002059672 -0.000867452 0.002100615 -0.004598057 0.000504031 -0.004234395 0.003501934 0.000369065 -0.004094625 -0.002115356 -0.000331577 0.001963357 0.004421929 -0.000247729 0.004649234 -0.001392900 0.000214947 0.024097660 0.007252765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.801606463112 -824.801611570760 -0.000005107648 -824.801611525045 0.000000045715 -824.801611583305 -0.000000058260 -824.801611584916 -0.000000001612 -824.801611585544 -0.000000000628 -824.801611585609 -0.000000000065 -824.801611585596 0.000000000013 -824.801611586 8 8.204818967471e+02 -4.842604797069e+03 1.733386607097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.040185 -9.936662 -9.934137 -9.920697 -9.917723 -9.917339 -9.916232 -9.910730 -9.907591 -9.907386 -9.906731 -9.906330 -9.905268 -9.903326 -9.902925 -9.902149 -9.901143 -9.898122 -9.897671 -9.895606 -9.893973 -0.896248 -0.799043 -0.762747 -0.758457 -0.734495 -0.707677 -0.687523 -0.679359 -0.661660 -0.650292 -0.640386 -0.587065 -0.571663 -0.562545 -0.545463 -0.526841 -0.524085 -0.492125 -0.485424 -0.462479 -0.455198 -0.442054 -0.428538 -0.411986 -0.402794 -0.393470 -0.389206 -0.383036 -0.379016 -0.374749 -0.369793 -0.365167 -0.357967 -0.349475 -0.346010 -0.327022 -0.321105 -0.316815 -0.308195 -0.304280 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24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.476108 0.177998 -0.551736 -0.568961 0.027756 0.201476 0.296827 0.172568 0.186649 0.189383 -0.451332 0.409169 -0.505157 -0.430858 -0.372918 -0.376211 -0.436136 -0.257200 -0.222725 -0.273010 -0.251110 0.221910 0.225588 0.213022 0.237626 0.303920 0.217486 0.240491 0.237893 0.236759 0.223345 0.243897 0.223547 0.224008 0.230587 0.231560 0.00000 -9.91734 -9.91623 -9.91073 -9.90759 -9.90739 -9.90673 -9.90633 -9.90527 -9.90333 -9.90292 -9.90215 -9.90114 -9.89812 -9.89767 -9.89561 -9.89397 -0.89625 -0.79904 -0.76275 -0.75846 -0.73449 -0.70768 -0.68752 -0.67936 -0.66166 -0.65029 -0.64039 -0.58707 -0.57166 -0.56255 -0.54546 -0.52684 -0.52409 -0.49213 -0.48542 -0.46248 -0.45520 -0.44205 -0.42854 -0.41199 -0.40279 -0.39347 -0.38921 -0.38304 -0.37902 -0.37475 -0.36979 -0.36517 -0.35797 -0.34948 -0.34601 -0.32702 -0.32110 -0.31681 -0.30820 -0.30428 -0.29702 -0.28602 -0.28330 -0.28041 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.04019 -9.93666 -9.93414 -9.92070 -9.91772 -9.91734 -9.91623 -9.91073 -9.90759 -9.90739 -9.90673 -9.90633 -9.90527 -9.90333 -9.90292 -9.90215 -9.90114 -9.89812 -9.89767 -9.89561 -9.89397 -0.89625 -0.79904 -0.76275 -0.75846 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15910 0.83114 0.82067 0.74503 0.96845 0.99616 1.16064 0.15141 0.18686 0.45850 1.17426 0.81383 0.74103 0.41855 0.89942 0.89785 0.82579 -0.12962 -0.03037 0.21510 1.17424 0.81420 0.71830 0.66751 0.86371 0.89965 0.91662 0.11599 0.17406 0.19499 1.17424 0.81417 0.71891 0.67300 0.87988 0.88426 0.91271 0.14178 0.16389 0.20489 1.17428 0.81378 0.74956 0.40505 0.89352 0.86499 0.84351 -0.05970 0.04962 0.22501 1.17436 0.81370 0.74830 0.46495 0.91228 0.89870 0.76724 -0.11174 -0.05933 0.20014 1.17430 0.81377 0.74822 0.47236 0.90577 0.92537 0.79268 -0.09103 -0.23243 0.20925 1.17429 0.81381 0.74735 0.46804 0.92284 0.89498 0.81125 -0.09072 -0.13337 0.22145 1.17433 0.81389 0.75916 0.32468 0.86142 0.90251 0.82546 -0.06476 0.00372 0.20407 1.17434 0.81374 0.74817 0.50479 0.91958 0.90976 0.77791 -0.09595 -0.18075 0.22194 1.17434 0.81399 0.74651 0.55022 0.93262 0.91542 0.77541 0.16203 0.11693 0.26077 1.17435 0.81381 0.75452 0.44779 0.92264 0.91145 0.77281 -0.11666 -0.29789 0.20331 1.17436 0.81396 0.74850 0.58187 0.92819 0.92678 0.76288 0.17650 0.14202 0.24770 1.17436 0.81403 0.74854 0.55928 0.91182 0.93291 0.77092 0.06531 0.19957 0.25161 1.17432 0.81414 0.74466 0.53571 0.90432 0.93047 0.79853 0.03028 0.17302 0.26169 1.17436 0.81398 0.75081 0.55236 0.92411 0.92980 0.76230 0.06448 0.17416 0.24964 1.17438 0.81398 0.75231 0.55781 0.91447 0.93927 0.75855 0.07854 0.19301 0.25255 1.17440 0.81416 0.75161 0.52438 0.92497 0.90729 0.77495 0.09834 0.02879 0.25440 1.17441 0.81417 0.75342 0.53371 0.92698 0.90498 0.76916 0.10412 -0.00687 0.25071 1.17441 0.81410 0.75359 0.53499 0.92804 0.92228 0.75429 0.04874 0.08101 0.24709 1.17440 0.81414 0.75311 0.53900 0.94009 0.90913 0.75812 0.14532 -0.02603 0.24523 0.51251 0.26722 0.51020 0.26340 0.51639 0.26718 0.50838 0.25637 0.49402 0.19841 0.51843 0.26896 0.51605 0.24721 0.51625 0.25088 0.51527 0.25451 0.51839 0.25644 0.51636 0.24339 0.51635 0.26420 0.51612 0.26350 0.51629 0.25791 0.51609 0.25547 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.477956 0.174184 -0.539265 -0.567724 0.040378 0.191395 0.281746 0.170079 0.195515 0.206479 -0.448244 0.413876 -0.502766 -0.428361 -0.367149 -0.396012 -0.434876 -0.253306 -0.224780 -0.258548 -0.252518 0.220268 0.226404 0.216428 0.235251 0.307570 0.212611 0.236739 0.232865 0.230218 0.225171 0.240249 0.219450 0.220378 0.225802 0.228448 0.00000 3.62597244e-01 -3.45814048e-01 -1.15801655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9216 -0.8790 -0.2943 1.3071 -113.8882 -101.8446 -130.1672 2.9195 0.7252 0.9107 1.4118 13.4554 -14.8672 2.9195 0.7252 0.9107 42.0309 -24.3121 1.0526 -3.5106 -10.2008 -0.5467 0.7230 0.5557 -1.4563 -12.2489 -7956.6955 -1268.8584 -182.8736 13.0374 11.9827 13.4673 1.5687 -7.9095 -0.3681 -1509.7732 -1691.6827 -285.6684 8.6084 6.4081 -0.6363 0 -824.8016116 5.047E-9 2.631E-5 1.0496382,10.0037703,-11.0534086,2.1705529,0.5391453,0.6770762 C01 [X(C20H15N1)] 0.3625972 -0.345814 -0.1158017 @ -0.000005010 0.000043796 0.000107331 0.000049092 -0.000026638 0.000048253 -0.000007067 0.000020868 0.000065953 -0.000015188 0.000007669 -0.000031147 -0.000050178 -0.000034222 -0.000087893 0.000050392 0.000037630 -0.000013289 0.000022511 -0.000000558 0.000013174 -0.000011029 -0.000043878 -0.000049957 0.000014511 0.000046402 -0.000040238 -0.000008434 -0.000057839 -0.000005951 -0.000013828 -0.000009599 -0.000008278 -0.000028344 0.000055401 -0.000000627 0.000018083 -0.000034578 0.000005261 -0.000022304 0.000025424 0.000015720 0.000004274 0.000006443 0.000003089 -0.000033350 0.000015249 0.000007291 0.000012849 0.000006697 -0.000001130 0.000028810 0.000025175 0.000007276 -0.000005717 -0.000038900 -0.000002019 -0.000025203 0.000004352 -0.000008296 0.000018368 -0.000028922 0.000004418 -0.000007493 -0.000004812 -0.000027265 0.000003634 0.000014474 -0.000027212 0.000017824 0.000007011 0.000010209 0.000013514 -0.000013914 0.000008296 0.000005676 -0.000032516 -0.000018242 -0.000022111 0.000003690 0.000021146 0.000011607 0.000004312 0.000007460 0.000003954 0.000009713 -0.000003633 0.000002260 -0.000020862 0.000006512 -0.000009378 0.000007192 -0.000009675 -0.000012559 -0.000015396 0.000008586 -0.000014868 -0.000005390 -0.000003892 -0.000009462 0.000007005 0.000004230 0.000017226 0.000000581 -0.000004476 0.000006937 0.000018939 -0.000000986 254.22069999999985 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000280868 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8994.inp" -scrdir="/scratch/" chk=000280868-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 000280868 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000027 0.002837 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.195078e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.9346922708 240 564 240 71 71 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 36 36 36 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 0 254.22069999999985 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286939 0.000000 3.708292 1.507567 0.000000 4.200186 2.508045 1.554078 0.000000 1.407686 1.399842 2.512383 2.825377 0.000000 3.791755 2.914318 2.593238 1.531498 2.459417 0.000000 2.563064 2.525246 2.961930 2.537275 1.459036 1.418794 0.000000 2.295628 1.442442 2.703592 3.892795 2.293014 4.320952 3.702182 0.000000 1.400308 2.321034 3.812360 4.712034 2.285796 4.714137 3.701406 1.446710 0.000000 5.019567 4.351145 3.887104 2.599451 3.786105 1.441268 2.468917 5.755805 6.069756 0.000000 3.075447 3.819434 4.373608 3.867084 2.533314 2.477804 1.435781 4.797931 4.428533 2.853355 0.000000 5.291386 5.212745 5.056377 3.922670 4.312847 2.502193 2.854076 6.514629 6.532825 1.455025 2.452330 0.000000 4.461710 4.972643 5.226603 4.395642 3.801377 2.866440 2.457180 6.084980 5.808411 2.492113 1.390523 1.432785 0.000000 3.630060 2.638956 3.461120 4.837357 3.700869 5.538767 5.075689 1.421588 2.469269 6.974693 6.211042 7.841082 7.482455 0.000000 2.550638 3.671921 5.123085 6.095212 3.670327 6.113692 5.043884 2.502809 1.411039 7.450862 5.603379 7.832601 6.992915 2.886159 0.000000 6.303530 5.283778 4.461182 3.036922 4.990704 2.531443 3.808093 6.721971 7.236170 1.439317 4.291010 2.474163 3.786420 7.805218 8.637994 0.000000 6.701848 6.613650 6.333144 5.096945 5.745650 3.809894 4.286966 7.937221 7.961021 2.498203 3.763265 1.432921 2.493235 9.248795 9.248761 2.830981 0.000000 4.182032 3.848071 4.840012 6.171519 4.658223 6.751008 6.103768 2.438363 2.802550 8.189044 7.079657 8.938726 8.420551 1.408010 2.472535 9.105287 10.365571 0.000000 3.766940 4.246323 5.521053 6.699909 4.646359 6.992308 6.090983 2.835809 2.412762 8.394215 6.824713 8.935480 8.210297 2.469405 1.410695 9.470145 10.366035 1.427303 0.000000 7.490365 6.640230 5.846811 4.433292 6.237556 3.805572 4.942286 8.076210 8.511729 2.474130 5.121500 2.841663 4.274393 9.187824 9.902445 1.396668 2.442621 10.476358 10.793902 0.000000 7.670101 7.223324 6.668357 5.308708 6.564522 4.317362 5.143981 8.621633 8.839280 2.876471 4.915051 2.462890 3.772086 9.847254 10.183980 2.455812 1.395899 11.058192 11.208442 1.430297 0.000000 4.437208 2.172075 1.106084 2.182702 3.393191 3.519572 3.974703 2.953856 4.264017 4.741803 5.405418 6.003645 6.252118 3.289428 5.439548 5.104336 7.231807 4.686274 5.589362 6.485321 7.442762 0.000000 4.192838 2.156615 1.111001 2.194222 3.042045 2.976601 3.359044 3.198296 4.288442 4.101763 4.643712 5.217133 5.416116 3.835119 5.555377 4.613707 6.429975 5.186573 5.907138 5.931106 6.736171 1.776289 0.000000 5.252773 3.447775 2.174660 1.103153 3.861390 2.184072 3.430932 4.796655 5.725978 2.743706 4.643773 4.181544 4.935104 5.593337 7.101506 2.656747 5.142357 6.975544 7.624211 3.994346 5.079185 2.546384 2.442284 0.000000 4.397392 2.857436 2.176044 1.111599 3.161777 2.148999 2.998951 4.076385 4.851258 3.087361 4.280765 4.356538 4.816365 4.957671 6.168610 3.419537 5.483728 6.232694 6.745792 4.755624 5.654306 2.422142 3.086060 1.774798 0.000000 1.017076 3.263886 4.624433 4.920077 2.163291 4.257345 2.894943 3.278131 2.154410 5.306122 2.925568 5.310461 4.268928 4.556014 2.911208 6.671472 6.657374 4.936228 4.276965 7.748743 7.749852 5.397974 5.088561 5.972504 5.077361 0.000000 2.777465 4.145342 4.992109 4.733138 2.769751 3.466117 2.196668 4.836122 4.155553 3.949857 1.096698 3.443840 2.153646 6.239441 5.138540 5.387523 4.644606 6.916047 6.453121 6.189322 5.884627 6.004533 5.252021 5.589180 5.103798 2.314282 0.000000 5.139372 5.941854 6.288318 5.491828 4.694338 3.962698 3.454782 6.959455 6.522399 3.481514 2.164101 2.184732 1.096287 8.370096 7.597821 4.656624 2.712440 9.219720 8.883370 4.901032 4.103977 7.325023 6.441814 6.014558 5.887691 4.760249 2.487260 0.000000 4.487763 2.986826 3.318543 4.760921 4.270140 5.713392 5.511361 2.192178 3.471493 7.112277 6.768450 8.130060 7.951292 1.095841 3.981942 7.764600 9.494353 2.178528 3.462572 9.156398 9.951321 2.851241 3.609236 5.340213 4.893676 5.464232 6.941262 8.905066 0.000000 2.894411 4.512721 6.006691 6.842187 4.219578 6.661492 5.455380 3.501276 2.194378 7.912104 5.755478 8.110978 7.119432 3.982007 1.095872 9.181814 9.489540 3.467844 2.185035 10.380385 10.526112 6.412822 6.435165 7.883638 6.900104 2.867356 5.108085 7.584786 5.077763 0.000000 6.511280 5.138636 4.077534 2.682850 5.134753 2.778511 4.185607 6.556297 7.268262 2.197646 4.956622 3.472852 4.681394 7.492594 8.671631 1.094074 3.924751 8.845123 9.362955 2.149583 3.439358 4.521915 4.251132 1.992011 3.005113 7.018079 6.039366 5.626624 7.311405 9.322950 0.000000 7.148596 7.353605 7.222746 6.060123 6.352929 4.681106 4.910425 8.606875 8.473933 3.484026 4.092501 2.181683 2.706976 9.961963 9.690483 3.927723 1.096775 11.003914 10.883900 3.442977 2.167739 8.166718 7.304211 6.182869 6.437639 6.958726 4.785314 2.462721 10.289909 9.818328 5.021523 0.000000 5.276880 4.784278 5.602208 6.987061 5.701156 7.693432 7.132208 3.434007 3.898013 9.132301 8.149471 9.946738 9.478430 2.171221 3.453305 9.972590 11.366559 1.095723 2.181668 11.357019 12.006167 5.286341 5.892669 7.710008 7.025211 6.026968 8.005223 10.294555 2.506634 4.357949 9.633634 12.035190 0.000000 4.696901 5.340337 6.611996 7.790968 5.682911 8.060255 7.111583 3.931365 3.410629 9.451038 7.758025 9.939948 9.148322 3.452020 2.170345 10.548832 11.365547 2.184363 1.095775 11.864254 12.245779 6.646208 6.978437 8.717402 7.809268 5.067890 7.296057 9.761693 4.354208 2.510539 10.453408 11.840913 2.497642 0.000000 8.444576 7.416397 6.472858 5.066290 7.148684 4.690626 5.920520 8.854978 9.397711 3.463741 6.193217 3.937400 5.370118 9.883332 10.798576 2.161915 3.431098 11.211377 11.621687 1.095759 2.189217 6.984263 6.530220 4.442414 5.327448 8.756499 7.268885 5.978511 9.752513 11.327858 2.469069 4.344372 12.042128 12.702900 0.000000 8.721283 8.317961 7.743269 6.376095 7.644107 5.412739 6.213228 9.715333 9.912892 3.971781 5.889133 3.457891 4.659028 10.941343 11.247161 3.442737 2.168100 12.152300 12.290066 2.192633 1.095387 8.497902 7.781514 6.086107 6.695477 8.755658 6.806491 4.805545 11.035695 11.559299 4.333553 2.506259 13.100801 13.321986 2.516877 0.000000 C20H15N 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 0 254.22069999999985 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,4,3,12,10,6,8,7,2,9,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s5s6;s2;s1s8;s6;s7;s10;s11s12;s8;s9;s10;s12;s14;s15s18;s16;s17s20;s3;s3;s4;s4;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0638709 0.1568016 0.1375376 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= 63321 LenC2= 10671 LenP2D= 34804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -824.525189815710 -824.624844895460 -0.099655079749 -824.731590546830 -0.106745651370 -824.212931847364 0.518658699466 -824.739081987438 -0.526150140075 -824.800734715488 -0.061652728050 -824.801359401574 -0.000624686086 -824.801377658935 -0.000018257361 -824.801399173575 -0.000021514640 -824.801599899859 -0.000200726284 -824.801612648648 -0.000012748789 -824.801608746190 0.000003902459 -824.801613204254 -0.000004458064 -824.801613339616 -0.000000135362 -824.801613340669 -0.000000001053 -824.801613340746 -0.000000000076 -824.801613340738 0.000000000007 -824.801613340728 0.000000000010 -824.801613341 18 8.204818915407e+02 -4.842604820615e+03 1.733386623463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 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= 770000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.53D+03 2.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.60D+02 1.82D+00. 108 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.09D+00 9.30D-02. 108 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.53D-04 1.51D-03. 80 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.30D-08 1.62D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.57D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.22D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.436 2.785 220.160 0.062 -0.165 93.982 869.610 6.168 508.671 2.842 -0.610 152.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4296.400S 2018-03-24T08:25:38.000+01:00 -14.04019 -9.93666 -9.93414 -9.92070 -9.91772 -9.91734 -9.91623 -9.91073 -9.90759 -9.90739 -9.90673 -9.90633 -9.90527 -9.90333 -9.90292 -9.90215 -9.90114 -9.89812 -9.89767 -9.89561 -9.89397 -0.89625 -0.79904 -0.76275 -0.75846 -0.73450 -0.70768 -0.68752 -0.67936 -0.66166 -0.65029 -0.64039 -0.58707 -0.57166 -0.56255 -0.54546 -0.52684 -0.52409 -0.49213 -0.48542 -0.46248 -0.45520 -0.44205 -0.42854 -0.41199 -0.40279 -0.39347 -0.38921 -0.38304 -0.37902 -0.37475 -0.36979 -0.36517 -0.35797 -0.34948 -0.34601 -0.32702 -0.32110 -0.31681 -0.30820 -0.30428 -0.29702 -0.28602 -0.28330 -0.28041 -0.25371 -0.23964 -0.22941 -0.20185 -0.19027 -0.16483 -0.07639 -0.05629 -0.02501 -0.00951 -0.00623 0.02404 0.04868 0.07444 0.08776 0.09411 0.10355 0.11020 0.11853 0.12115 0.12589 0.13082 0.13147 0.13510 0.14029 0.14536 0.15146 0.15958 0.16899 0.17322 0.17375 0.18431 0.19356 0.20056 0.20630 0.21313 0.21769 0.22199 0.22899 0.23620 0.24032 0.24246 0.25487 0.25933 0.26503 0.26927 0.28017 0.28344 0.28776 0.29220 0.29807 0.30289 0.30990 0.31522 0.32057 0.33160 0.33442 0.33762 0.34463 0.35112 0.35505 0.35829 0.36008 0.36503 0.36885 0.37314 0.37969 0.38154 0.38393 0.38867 0.39267 0.39748 0.40169 0.40513 0.40980 0.41553 0.42232 0.42484 0.43010 0.43714 0.44281 0.45291 0.45420 0.46663 0.47651 0.48222 0.48959 0.50252 0.52365 0.53300 0.53577 0.54781 0.55979 0.56357 0.57297 0.58839 0.59090 0.59865 0.60991 0.61309 0.62360 0.62656 0.63835 0.64025 0.64826 0.66381 0.68464 0.69679 0.70698 0.72724 0.73996 0.78529 0.80733 0.81454 0.84720 0.85388 0.86293 0.89959 0.91647 0.92384 0.92816 0.93860 0.94502 0.95290 0.96733 0.98041 0.99400 0.99743 1.00397 1.00942 1.03161 1.06723 1.09014 1.11342 1.13150 1.14579 1.14721 1.16669 1.17941 1.20073 1.21250 1.21683 1.23307 1.25077 1.25938 1.27692 1.31246 1.31620 1.35933 1.42080 1.46200 1.46809 1.48045 1.51672 22.26824 22.42950 22.48102 22.53319 22.57099 22.57256 22.58490 22.60295 22.62439 22.64384 22.67339 22.68639 22.68889 22.69676 22.72659 22.76920 22.77238 22.77632 22.82039 22.84210 31.52948 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.477961 0.174172 -0.539248 -0.567714 0.040392 0.191361 0.281752 0.170073 0.195518 0.206482 -0.448247 0.413879 -0.502764 -0.428361 -0.367153 -0.396005 -0.434876 -0.253305 -0.224778 -0.258547 -0.252520 0.220267 0.226405 0.216426 0.235251 0.307570 0.212613 0.236738 0.232865 0.230218 0.225168 0.240248 0.219450 0.220378 0.225801 0.228449 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 N C C C C C C C C C C C C C C C C C C C C -0.170391 0.174172 -0.092576 -0.116037 0.040392 0.191361 0.281752 0.170073 0.195518 0.206482 -0.235634 0.413879 -0.266025 -0.195495 -0.136935 -0.170837 -0.194628 -0.033855 -0.004400 -0.032746 -0.024071 0.00000 -3.61275162e-01 3.47480729e-01 -1.14942709e-01 4.59435771e+02 2.78533219e+00 2.20159694e+02 6.23705690e-02 -1.64652305e-01 9.39817200e+01 -3.4622 -0.0003 -0.0002 0.0005 2.5634 8.3057 36.6486 73.3307 98.7135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6428 73.3299 98.7096 130.5149 134.7928 190.0771 217.2108 241.3394 249.3772 269.6808 302.8935 356.5334 406.2751 423.3302 431.5943 438.7473 490.1910 495.6190 512.4271 524.3657 538.0459 552.6865 565.4777 575.8849 605.5139 620.9358 660.5609 694.0936 702.0473 720.2087 747.4969 757.1707 760.0875 776.6432 797.4075 825.7141 837.0197 847.8936 849.8449 878.0606 899.2644 907.3055 928.3188 950.9091 968.5578 969.4558 987.0459 988.9324 1010.3600 1024.3245 1027.1194 1032.1947 1091.1618 1122.4877 1154.1163 1162.8905 1169.7577 1175.5909 1186.9005 1200.5297 1218.5496 1237.0853 1242.1506 1254.7706 1267.9322 1307.8195 1322.2070 1327.6324 1366.8918 1372.0861 1401.2024 1406.1820 1410.9880 1429.7262 1437.8853 1447.1716 1457.5804 1464.2532 1484.7674 1493.2066 1512.7573 1560.5479 1579.1196 1586.9224 1605.5770 1626.8653 1631.0601 2947.8502 2956.6757 3030.3768 3056.6682 3113.1786 3120.2777 3122.6588 3130.0517 3131.8157 3141.1589 3144.0815 3150.7711 3161.9409 3164.8350 3613.1168 5.3784 3.8501 4.6604 4.9880 3.1186 2.5247 3.9302 3.9131 6.2393 4.4062 3.5909 4.1339 3.1068 3.9077 3.4896 3.6149 1.7704 2.1870 4.9992 3.0997 3.6141 5.1544 5.3869 3.8187 3.5366 5.6389 5.1383 5.1901 2.9822 2.9329 1.4294 1.7892 2.3054 4.6174 2.7018 1.5534 4.2420 1.7320 2.9385 1.7499 3.3912 3.9457 1.3842 1.3506 1.3065 1.4121 2.5494 1.3893 2.0454 2.3922 3.6357 2.2235 2.7940 1.5961 1.4351 1.1610 1.1447 1.1154 1.5272 2.3116 1.4174 2.0317 1.7608 1.9168 1.5659 1.3215 2.6922 1.6813 2.8879 2.2178 3.9729 3.0511 3.0898 3.7945 2.7065 1.1488 3.1472 1.1660 3.5744 3.8887 3.7651 7.5170 6.7607 6.5685 6.3427 6.8810 6.9164 1.0707 1.0647 1.0933 1.0912 1.0862 1.0863 1.0848 1.0890 1.0885 1.0972 1.0952 1.0939 1.1001 1.0996 1.0801 0.0043 0.0122 0.0268 0.0501 0.0334 0.0537 0.1093 0.1343 0.2286 0.1888 0.1941 0.3096 0.3021 0.4126 0.3830 0.4100 0.2506 0.3165 0.7734 0.5022 0.6164 0.9277 1.0149 0.7462 0.7640 1.2810 1.3210 1.4732 0.8660 0.8963 0.4706 0.6044 0.7847 1.6409 1.0122 0.6240 1.7510 0.7336 1.2504 0.7949 1.6158 1.9137 0.7028 0.7196 0.7221 0.7819 1.4634 0.8006 1.2302 1.4788 2.2599 1.3958 1.9600 1.1849 1.1262 0.9250 0.9229 0.9082 1.2676 1.9629 1.2400 1.8319 1.6007 1.7781 1.4832 1.3318 2.7730 1.7460 3.1790 2.4600 4.5958 3.5546 3.6243 4.5700 3.2969 1.4175 3.9395 1.4730 4.6427 5.1085 5.0765 10.7858 9.9329 9.7460 9.6335 10.7302 10.8410 5.4816 5.4840 5.9154 6.0070 6.2026 6.2314 6.2321 6.2860 6.2905 6.3782 6.3784 6.3983 6.4801 6.4890 8.3073 0.1614 0.1197 0.2098 0.2331 0.9710 1.7253 4.7655 0.9361 0.1183 0.3035 3.0102 0.8147 2.0861 5.8947 11.2950 1.7889 37.4767 42.8507 9.6607 9.8356 6.0604 2.4231 0.4544 1.5270 0.2819 1.6531 6.1510 2.2600 1.8727 22.5054 69.3549 27.7119 48.2611 1.7509 1.4952 70.4089 1.9468 0.1452 0.4775 7.5019 1.2255 1.1725 2.7718 0.3527 0.1447 2.8491 2.9909 0.5087 10.4419 4.7561 0.6427 6.8269 5.6632 3.0373 1.1784 1.7044 0.9201 1.5398 2.3396 0.9133 8.7793 6.3670 15.7544 16.1183 8.8964 6.7647 68.5933 3.5860 14.2580 20.8965 38.4337 8.7565 5.9130 7.0860 8.2810 14.5743 3.6100 10.4846 0.4067 7.2744 12.1953 12.1932 5.9626 3.8915 26.5043 18.5588 0.7406 24.0556 38.8198 29.6084 28.1541 10.8496 4.7860 2.1588 1.9037 6.0328 27.6703 34.9570 35.0116 52.1904 38.0861 38.4448 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.09 0.01 0.01 0.13 0.01 0.01 0.16 0.01 -0.01 0.17 0.00 0.01 0.16 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 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