Gaussian 09 GINC-KIMIK2080 CBGUSER 000142646 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2567999999998 0 1 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8815.inp" -scrdir="/scratch/" chk=000142646.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142646 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 2 9 13 10 14 4 11 16 12 15 9 18 21 10 17 22 11 19 23 12 20 24 25 26 27 28 17 29 18 30 19 31 20 32 33 34 35 36 23 37 24 38 39 40 1.4132 1.4046 1.4029 1.4045 1.4029 1.4133 1.4045 1.4028 1.4046 1.4029 1.403 1.3984 1.4797 1.4029 1.3986 1.4796 1.4031 1.3984 1.4796 1.4031 1.3985 1.4796 1.0899 1.0899 1.0898 1.0899 1.3961 1.0883 1.396 1.0884 1.396 1.0882 1.396 1.0883 1.0876 1.0876 1.0877 1.0876 1.3538 1.0848 1.3539 1.0847 1.0848 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 10 4 4 11 3 3 12 9 9 18 10 10 17 11 11 19 12 12 20 1 1 5 2 2 6 3 3 7 4 4 8 1 1 17 2 2 18 4 4 19 3 3 20 6 6 13 5 5 14 7 7 15 8 8 16 5 5 23 6 6 24 7 7 21 8 8 22 1 1 1 2 2 2 3 3 3 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 22 22 22 23 23 23 24 24 24 9 13 13 10 14 14 11 16 16 12 15 15 18 21 21 17 22 22 19 23 23 20 24 24 5 25 25 6 26 26 7 27 27 8 28 28 17 29 29 18 30 30 19 31 31 20 32 32 13 33 33 14 34 34 15 35 35 16 36 36 23 37 37 24 38 38 21 39 39 22 40 40 119.2448 119.3674 120.8944 119.2391 119.3584 120.9096 119.2392 119.3632 120.9024 119.2417 119.3657 120.901 119.4459 119.9214 118.9102 119.4367 119.9375 118.8994 119.4353 119.926 118.9152 119.4355 119.9288 118.9132 120.0501 119.4053 119.4179 120.0646 119.4055 119.4033 120.0582 119.4094 119.4067 120.055 119.4082 119.4088 120.2706 120.593 118.5134 120.279 120.5794 118.5174 120.2653 120.5881 118.5227 120.2771 120.5804 118.5202 119.8547 120.7534 118.8431 119.853 120.7554 118.842 119.8674 120.7512 118.8308 119.8602 120.7454 118.8456 122.052 116.9845 120.9266 122.0509 116.9922 120.9198 122.0504 116.985 120.9279 122.0486 116.992 120.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 2 2 13 13 2 2 9 9 1 1 14 14 1 1 10 10 11 11 16 16 4 4 16 16 4 4 11 11 3 3 15 15 3 3 12 12 18 18 21 21 9 9 21 21 9 9 18 18 17 17 22 22 10 10 22 22 10 10 17 17 19 19 23 23 11 11 23 23 11 11 19 19 20 20 24 24 12 12 24 24 12 12 20 20 1 1 29 29 2 2 30 30 4 4 31 31 3 3 32 32 5 5 37 37 6 6 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 2 2 2 2 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 4 4 4 4 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 9 9 9 9 18 18 18 18 21 21 21 21 10 10 10 10 17 17 17 17 22 22 22 22 11 11 11 11 19 19 19 19 23 23 23 23 12 12 12 12 20 20 20 20 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 10 14 10 14 5 25 5 25 17 29 17 29 6 26 6 26 18 30 18 30 12 15 12 15 7 27 7 27 20 32 20 32 8 28 8 28 19 31 19 31 1 25 1 25 14 34 14 34 23 37 23 37 2 26 2 26 13 33 13 33 24 38 24 38 3 27 3 27 15 35 15 35 21 39 21 39 4 28 4 28 16 36 16 36 22 40 22 40 6 33 6 33 5 34 5 34 7 35 7 35 8 36 8 36 7 39 7 39 8 40 8 40 -165.1669 6.8544 6.8493 178.8706 5.1062 172.9048 -166.7848 1.0139 -10.4782 178.704 161.4029 -9.4149 5.1075 172.9052 -166.7866 1.0112 -10.485 178.7051 161.3995 -9.4103 -165.1671 6.8638 6.835 178.8659 5.0965 172.8995 -166.7791 1.024 -10.4656 178.7102 161.4 -9.4242 5.1203 172.9111 -166.7849 1.0059 -10.4834 178.7049 161.4119 -9.3998 -13.5653 178.6376 151.3244 -16.4727 9.9699 -178.6297 -155.0729 16.3275 -72.5337 109.6553 92.4365 -85.3745 -13.5595 178.6425 151.3118 -16.4862 9.9632 -178.6302 -155.0654 16.3412 -72.5413 109.6572 92.4108 -85.3907 -13.5626 178.634 151.3237 -16.4796 9.9773 -178.6315 -155.0622 16.329 -72.524 109.6611 92.4406 -85.3744 -13.5711 178.6382 151.3188 -16.4719 9.9754 -178.6181 -155.0683 16.3382 -72.5607 109.6409 92.4078 -85.3907 2.0511 -169.5192 173.0575 1.4872 2.0527 -169.5118 173.0497 1.4852 2.0417 -169.5143 173.041 1.485 2.0395 -169.5299 173.0504 1.4811 2.9483 -179.3216 -179.3257 -1.5957 2.9645 -179.3223 -179.3191 -1.6059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 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= 15576 NPrTT= 80752 LenC2= 14479 LenP2D= 48146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01019 0.01037 0.01391 0.01502 0.01852 0.01857 0.01900 0.01943 0.01969 0.02035 0.02041 0.02057 0.02058 0.02067 0.02070 0.02079 0.02088 0.02091 0.02103 0.02110 0.02114 0.02116 0.02126 0.02130 0.02132 0.02135 0.02138 0.02142 0.02143 0.02166 0.02194 0.02208 0.02293 0.02431 0.03647 0.10469 0.10722 0.12664 0.14136 0.15574 0.15788 0.15788 0.15809 0.15882 0.15883 0.15890 0.15894 0.15939 0.15940 0.15941 0.15999 0.16000 0.16000 0.16118 0.17115 0.18162 0.21929 0.22000 0.22001 0.22440 0.22486 0.22757 0.23046 0.23057 0.23065 0.23603 0.23983 0.24023 0.24395 0.24408 0.32037 0.34517 0.34614 0.34800 0.34829 0.34829 0.34833 0.34963 0.35005 0.35011 0.35016 0.35078 0.35085 0.35088 0.35092 0.35423 0.35428 0.35432 0.35566 0.36229 0.37935 0.38228 0.38435 0.39489 0.40691 0.40925 0.41440 0.43029 0.43133 0.43424 0.44243 0.44547 0.45021 0.45032 0.45050 0.45120 0.45281 0.45313 0.45871 0.45957 0.45983 0.50374 0.53778 0.58421 RFO step: Lambda=-1.14720618D-06. 1 2 3 0.00183308 0.00000144 0.00000000 0.00000102 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.73181 2.70870 2.71462 2.70871 2.71462 2.73181 2.70870 2.71463 2.70870 2.71462 2.65050 2.71942 2.84166 2.65050 2.71942 2.84167 2.65050 2.71942 2.84167 2.65050 2.71942 2.84167 2.07143 2.07143 2.07143 2.07143 2.63851 2.07231 2.63852 2.07231 2.63852 2.07231 2.63852 2.07231 2.07104 2.07104 2.07104 2.07104 2.59230 2.07730 2.59229 2.07730 2.07730 2.07730 2.07354 2.06590 2.13033 2.07354 2.06589 2.13034 2.07354 2.06590 2.13034 2.07354 2.06589 2.13033 2.06896 2.09278 2.10064 2.06897 2.09278 2.10063 2.06896 2.09277 2.10065 2.06897 2.09279 2.10063 2.11638 2.06984 2.08596 2.11638 2.06984 2.08596 2.11638 2.06984 2.08596 2.11638 2.06984 2.08596 2.10447 2.07759 2.09606 2.10448 2.07759 2.09606 2.10448 2.07759 2.09606 2.10448 2.07759 2.09606 2.10407 2.07871 2.09575 2.10407 2.07871 2.09574 2.10407 2.07871 2.09575 2.10407 2.07871 2.09574 2.09733 2.09647 2.08934 2.09733 2.09647 2.08935 2.09733 2.09647 2.08935 2.09733 2.09647 2.08935 -2.78157 0.18846 0.18844 -3.12471 0.00852 2.99048 -2.95486 0.02710 -0.19698 3.05242 2.76715 -0.26663 0.00856 2.99047 -2.95484 0.02707 -0.19696 3.05241 2.76719 -0.26663 -2.78157 0.18844 0.18846 -3.12472 0.00856 2.99048 -2.95484 0.02708 -0.19696 3.05241 2.76718 -0.26663 0.00853 2.99047 -2.95485 0.02710 -0.19697 3.05242 2.76715 -0.26664 -0.19785 3.10482 2.72685 -0.25366 0.19127 -3.05387 -2.73242 0.30562 -1.18949 1.96154 1.73123 -1.40092 -0.19786 3.10486 2.72683 -0.25363 0.19124 -3.05386 -2.73245 0.30563 -1.18917 1.96159 1.73155 -1.40087 -0.19786 3.10485 2.72685 -0.25362 0.19124 -3.05386 -2.73246 0.30562 -1.18911 1.96164 1.73162 -1.40081 -0.19785 3.10484 2.72684 -0.25366 0.19126 -3.05387 -2.73242 0.30563 -1.18956 1.96146 1.73115 -1.40101 0.00727 -3.02980 3.03991 0.00284 0.00722 -3.02982 3.03990 0.00286 0.00726 -3.02981 3.03992 0.00285 0.00723 -3.02981 3.03990 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0.00060 0.00007 -0.00013 -0.00078 -0.00098 0.00016 0.00094 0.00099 0.00177 0.00009 -0.00013 -0.00077 -0.00100 0.00018 0.00093 0.00102 0.00177 -0.00100 -0.00020 -0.00020 0.00060 0.00009 -0.00014 -0.00077 -0.00099 0.00018 0.00093 0.00102 0.00177 0.00007 -0.00013 -0.00078 -0.00099 0.00016 0.00094 0.00100 0.00177 0.00007 0.00023 -0.00043 -0.00027 -0.00010 -0.00075 0.00052 -0.00013 0.00058 0.00119 0.00001 0.00063 0.00006 0.00024 -0.00044 -0.00026 -0.00011 -0.00075 0.00051 -0.00013 0.00082 0.00128 0.00026 0.00072 0.00007 0.00024 -0.00043 -0.00026 -0.00011 -0.00075 0.00051 -0.00012 0.00081 0.00127 0.00024 0.00071 0.00007 0.00023 -0.00043 -0.00027 -0.00010 -0.00075 0.00052 -0.00013 0.00059 0.00121 0.00003 0.00065 -0.00003 0.00058 -0.00080 -0.00018 -0.00006 0.00058 -0.00081 -0.00017 -0.00003 0.00058 -0.00080 -0.00018 -0.00006 0.00058 -0.00081 -0.00017 0.00002 -0.00045 -0.00060 -0.00106 0.00001 -0.00061 -0.00045 -0.00107 0.00023 -0.00004 -0.00009 -0.00006 -0.00009 0.00023 -0.00006 -0.00009 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-0.00025 -0.00016 0.00004 0.00017 0.00038 0.00025 0.00003 -0.00009 -0.00031 0.00018 -0.00003 -0.00013 -0.00034 -0.00015 0.00004 0.00018 0.00037 0.00025 0.00003 -0.00008 -0.00031 0.00003 0.00003 0.00027 0.00027 0.00036 -0.00001 0.00012 -0.00025 -0.00006 -0.00011 0.00016 0.00012 0.00019 0.00030 0.00008 0.00019 0.00194 0.00077 0.00210 0.00092 0.00002 -0.00023 0.00022 -0.00003 0.00032 0.00025 0.00022 0.00015 -0.00023 0.00009 -0.00010 0.00022 0.00001 -0.00023 0.00021 -0.00004 0.00032 0.00025 0.00022 0.00016 -0.00025 0.00007 -0.00012 0.00020 -0.00006 -0.00011 0.00017 0.00012 0.00019 0.00030 0.00008 0.00018 0.00197 0.00080 0.00213 0.00095 -0.00052 -0.00048 -0.00012 -0.00008 -0.00029 -0.00042 -0.00005 -0.00018 -0.00052 -0.00047 -0.00013 -0.00008 -0.00030 -0.00043 -0.00005 -0.00018 -0.00085 -0.00117 0.00033 0.00000 -0.00086 0.00031 -0.00118 -0.00001 -0.00010 -0.00022 -0.00032 -0.00024 -0.00032 -0.00009 -0.00023 -0.00033 -0.00022 -0.00032 0.00049 -0.00044 -0.00024 0.00049 -0.00044 -0.00025 0.00049 -0.00044 -0.00025 0.00049 -0.00044 -0.00024 -0.00004 -0.00005 -0.00005 -0.00004 0.00032 -0.00005 0.00030 -0.00005 0.00031 -0.00005 0.00030 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00017 0.00005 -0.00017 0.00004 0.00004 0.00005 -0.00009 0.00014 0.00004 -0.00009 0.00015 0.00002 -0.00010 0.00015 0.00002 -0.00009 0.00014 0.00004 -0.00005 -0.00092 0.00090 -0.00006 -0.00088 0.00087 -0.00006 -0.00087 0.00085 -0.00006 -0.00093 0.00091 0.00006 0.00051 -0.00059 0.00008 0.00051 -0.00058 0.00008 0.00051 -0.00058 0.00006 0.00051 -0.00059 0.00006 0.00027 -0.00037 0.00005 0.00026 -0.00037 0.00006 0.00027 -0.00036 0.00005 0.00026 -0.00037 -0.00007 0.00042 -0.00041 -0.00006 0.00042 -0.00041 -0.00007 0.00042 -0.00041 -0.00006 0.00042 -0.00041 0.00003 -0.00021 0.00018 0.00004 -0.00022 0.00017 0.00004 -0.00022 0.00017 0.00003 -0.00021 0.00018 -0.00082 -0.00032 -0.00024 0.00026 0.00010 -0.00010 -0.00051 -0.00071 0.00053 0.00093 0.00111 0.00152 -0.00007 -0.00009 -0.00060 -0.00062 0.00043 0.00097 0.00093 0.00147 -0.00082 -0.00023 -0.00032 0.00026 -0.00007 -0.00009 -0.00059 -0.00062 0.00043 0.00097 0.00093 0.00147 0.00010 -0.00010 -0.00051 -0.00072 0.00052 0.00093 0.00111 0.00152 0.00001 0.00012 -0.00027 -0.00016 0.00009 -0.00046 0.00060 0.00006 0.00252 0.00196 0.00211 0.00155 0.00009 0.00001 -0.00021 -0.00029 0.00021 -0.00050 0.00073 0.00003 0.00059 0.00137 0.00016 0.00094 0.00008 0.00001 -0.00022 -0.00029 0.00021 -0.00050 0.00074 0.00003 0.00055 0.00134 0.00012 0.00091 0.00001 0.00012 -0.00026 -0.00015 0.00010 -0.00045 0.00060 0.00006 0.00256 0.00201 0.00216 0.00161 -0.00055 0.00011 -0.00092 -0.00026 -0.00035 0.00015 -0.00086 -0.00035 -0.00055 0.00011 -0.00092 -0.00026 -0.00036 0.00015 -0.00086 -0.00035 -0.00083 -0.00161 -0.00027 -0.00106 -0.00085 -0.00030 -0.00163 -0.00108 2.73171 2.70848 2.71431 2.70847 2.71430 2.73171 2.70847 2.71430 2.70848 2.71431 2.65099 2.71898 2.84143 2.65098 2.71898 2.84142 2.65099 2.71898 2.84142 2.65099 2.71898 2.84143 2.07139 2.07139 2.07139 2.07139 2.63883 2.07226 2.63882 2.07226 2.63883 2.07226 2.63882 2.07226 2.07102 2.07102 2.07102 2.07102 2.59213 2.07734 2.59213 2.07734 2.07734 2.07734 2.07345 2.06604 2.13038 2.07345 2.06605 2.13036 2.07345 2.06605 2.13036 2.07345 2.06604 2.13038 2.06891 2.09185 2.10154 2.06890 2.09190 2.10150 2.06890 2.09189 2.10151 2.06891 2.09186 2.10153 2.11645 2.07035 2.08537 2.11646 2.07035 2.08538 2.11646 2.07035 2.08538 2.11644 2.07035 2.08537 2.10454 2.07786 2.09570 2.10453 2.07785 2.09569 2.10454 2.07786 2.09570 2.10453 2.07786 2.09569 2.10400 2.07913 2.09533 2.10401 2.07913 2.09533 2.10400 2.07913 2.09533 2.10401 2.07913 2.09533 2.09736 2.09626 2.08953 2.09737 2.09625 2.08952 2.09737 2.09625 2.08952 2.09736 2.09626 2.08953 -2.78239 0.18814 0.18820 -3.12446 0.00863 2.99038 -2.95536 0.02639 -0.19645 3.05335 2.76826 -0.26512 0.00849 2.99038 -2.95544 0.02645 -0.19653 3.05338 2.76812 -0.26516 -2.78239 0.18821 0.18813 -3.12446 0.00849 2.99038 -2.95543 0.02646 -0.19653 3.05338 2.76812 -0.26516 0.00863 2.99037 -2.95536 0.02638 -0.19645 3.05335 2.76826 -0.26512 -0.19784 3.10495 2.72658 -0.25381 0.19136 -3.05432 -2.73182 0.30568 -1.18697 1.96350 1.73335 -1.39937 -0.19778 3.10487 2.72662 -0.25392 0.19145 -3.05436 -2.73172 0.30566 -1.18858 1.96296 1.73171 -1.39993 -0.19778 3.10486 2.72662 -0.25392 0.19145 -3.05436 -2.73172 0.30566 -1.18856 1.96298 1.73174 -1.39990 -0.19784 3.10496 2.72658 -0.25381 0.19136 -3.05433 -2.73182 0.30568 -1.18700 1.96347 1.73331 -1.39940 0.00672 -3.02969 3.03899 0.00258 0.00687 -3.02966 3.03905 0.00251 0.00671 -3.02969 3.03899 0.00258 0.00688 -3.02966 3.03905 0.00251 -0.03157 3.10011 3.10118 -0.05032 -0.03155 3.10120 3.10013 -0.05031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000046 0.008791 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.711723e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 2 9 13 10 14 4 11 16 12 15 9 18 21 10 17 22 11 19 23 12 20 24 25 26 27 28 17 29 18 30 19 31 20 32 33 34 35 36 23 37 24 38 39 40 1.4456 1.4334 1.4365 1.4334 1.4365 1.4456 1.4334 1.4365 1.4334 1.4365 1.4026 1.4391 1.5037 1.4026 1.4391 1.5037 1.4026 1.4391 1.5037 1.4026 1.4391 1.5037 1.0962 1.0962 1.0962 1.0962 1.3962 1.0966 1.3962 1.0966 1.3962 1.0966 1.3962 1.0966 1.0959 1.0959 1.0959 1.0959 1.3718 1.0993 1.3718 1.0993 1.0993 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 9 1 1 10 4 4 11 3 3 12 9 9 18 10 10 17 11 11 19 12 12 20 1 1 5 2 2 6 3 3 7 4 4 8 1 1 17 2 2 18 4 4 19 3 3 20 6 6 13 5 5 14 7 7 15 8 8 16 5 5 23 6 6 24 7 7 21 8 8 22 1 1 1 2 2 2 3 3 3 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 22 22 22 23 23 23 24 24 24 9 13 13 10 14 14 11 16 16 12 15 15 18 21 21 17 22 22 19 23 23 20 24 24 5 25 25 6 26 26 7 27 27 8 28 28 17 29 29 18 30 30 19 31 31 20 32 32 13 33 33 14 34 34 15 35 35 16 36 36 23 37 37 24 38 38 21 39 39 22 40 40 118.8051 118.3671 122.0591 118.8051 118.367 122.0593 118.8052 118.3671 122.0592 118.8051 118.367 122.0591 118.5427 119.9073 120.3581 118.543 119.9076 120.3574 118.5429 119.9066 120.3586 118.543 119.9079 120.3571 121.2599 118.5932 119.5166 121.2595 118.593 119.5168 121.2597 118.5931 119.5166 121.2597 118.593 119.5169 120.5775 119.0371 120.0956 120.5778 119.0372 120.0954 120.5778 119.0371 120.0953 120.5776 119.0372 120.0955 120.5544 119.1011 120.0774 120.5543 119.1013 120.0773 120.5542 119.1013 120.0774 120.5543 119.1012 120.0773 120.1684 120.1189 119.7105 120.1682 120.1189 119.7108 120.1682 120.119 119.7107 120.1683 120.1188 119.7107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 13 2 2 13 13 2 2 9 9 1 1 14 14 1 1 10 10 11 11 16 16 4 4 16 16 4 4 11 11 3 3 15 15 3 3 12 12 18 18 21 21 9 9 21 21 9 9 18 18 17 17 22 22 10 10 22 22 10 10 17 17 19 19 23 23 11 11 23 23 11 11 19 19 20 20 24 24 12 12 24 24 12 12 20 20 1 1 29 29 2 2 30 30 4 4 31 31 3 3 32 32 5 5 37 37 6 6 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 2 2 2 2 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 4 4 4 4 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 9 9 9 9 18 18 18 18 21 21 21 21 10 10 10 10 17 17 17 17 22 22 22 22 11 11 11 11 19 19 19 19 23 23 23 23 12 12 12 12 20 20 20 20 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 10 14 10 14 5 25 5 25 17 29 17 29 6 26 6 26 18 30 18 30 12 15 12 15 7 27 7 27 20 32 20 32 8 28 8 28 19 31 19 31 1 25 1 25 14 34 14 34 23 37 23 37 2 26 2 26 13 33 13 33 24 38 24 38 3 27 3 27 15 35 15 35 21 39 21 39 4 28 4 28 16 36 16 36 22 40 22 40 6 33 6 33 5 34 5 34 7 35 7 35 8 36 8 36 7 39 7 39 8 40 8 -159.3722 10.798 10.797 -179.0329 0.4884 171.3419 -169.3008 1.5528 -11.286 174.8909 158.546 -15.277 0.4903 171.3414 -169.2998 1.5512 -11.2848 174.8902 158.5483 -15.2767 -159.3723 10.7968 10.7978 -179.0331 0.4904 171.3418 -169.2997 1.5518 -11.285 174.8905 158.548 -15.2765 0.4886 171.3416 -169.3004 1.5525 -11.2858 174.8908 158.5462 -15.2773 -11.3361 177.8933 156.2371 -14.5335 10.9591 -174.9736 -156.5563 17.511 -68.1527 112.388 99.1924 -80.2668 -11.3367 177.8953 156.2361 -14.5319 10.9574 -174.9734 -156.5577 17.5115 -68.1346 112.391 99.2103 -80.2642 -11.3368 177.8948 156.2369 -14.5316 10.9575 -174.9733 -156.5582 17.511 -68.1311 112.3937 99.2144 -80.2607 -11.3359 177.8941 156.2364 -14.5335 10.9585 -174.974 -156.5563 17.5113 -68.1568 112.3835 99.1877 -80.2721 0.4164 -173.5949 174.1741 0.1628 0.4138 -173.5957 174.1735 0.164 0.4162 -173.5951 174.1743 0.163 0.4144 -173.5952 174.1736 0.164 -1.7613 177.7159 177.7001 -2.8226 -1.7591 177.7028 177.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 288.2567999999998 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413209 0.000000 3.931295 3.747857 0.000000 3.747770 3.931440 1.413301 0.000000 2.432120 2.799803 3.973376 4.384873 0.000000 2.799829 2.432112 4.385056 3.973663 4.980247 0.000000 3.973534 4.385098 2.432194 2.799833 2.924963 5.717189 0.000000 4.384818 3.973459 2.799912 2.432224 5.716907 2.924924 4.980358 0.000000 1.404625 2.430981 4.085497 4.043136 1.403037 4.171930 3.277187 5.299014 0.000000 2.430815 1.404514 4.043341 4.085726 4.171793 1.402933 5.299259 3.277277 3.696876 0.000000 4.085457 4.043199 1.404537 2.430915 3.277062 5.299127 1.403096 4.171899 3.767474 4.741616 0.000000 4.043287 4.085766 2.431003 1.404602 5.299126 3.277504 4.171930 1.403110 4.741623 3.767890 3.696921 0.000000 1.402864 2.430986 4.496191 3.871152 3.710182 2.418491 4.720947 4.295235 2.442239 2.791063 4.921627 3.811140 0.000000 2.430909 1.402904 3.871368 4.496425 2.418238 3.710281 4.295538 4.721121 2.791072 2.442361 3.811145 4.922058 3.709103 0.000000 3.871467 4.496575 2.431094 1.402922 4.295520 4.721373 2.418410 3.710381 3.811243 4.922097 2.791175 2.442349 3.871253 5.091415 0.000000 4.495959 3.871015 1.402848 2.431000 4.720691 4.295210 3.710276 2.418396 4.921516 3.810998 2.442245 2.791140 5.090812 3.871035 3.709197 0.000000 2.427298 2.808629 4.686293 3.964341 4.813729 1.398553 5.529593 3.608963 3.695719 2.419244 5.455718 3.406485 1.396127 4.207156 4.298616 4.991181 0.000000 2.808611 2.427340 3.964401 4.686388 1.398396 4.813777 3.609267 5.529596 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0.52007 0.24141 0.52030 0.22736 0.52028 0.22737 0.52025 0.22750 0.52028 0.22740 0.51920 0.24599 0.51923 0.24595 0.51919 0.24601 0.51922 0.24595 -0.0002 -0.0001 0.0001 0.0003 -124.6578 -151.1190 -123.0906 -0.0021 -0.0014 0.0049 8.2980 -18.1632 9.8652 -0.0021 -0.0014 0.0049 -0.0156 -0.0014 0.0019 -0.0009 0.0023 -0.0022 0.0010 -0.0003 -0.0010 0.4878 -3704.1923 -2400.4986 -1123.9809 -0.0220 -0.0136 -0.0107 0.0068 -0.0062 0.0087 -1057.2784 -864.6875 -569.7395 0.0078 0.0031 -0.0020 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 0 288.2567999999998 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445611 0.000000 3.946970 3.762334 0.000000 3.762804 3.947023 1.445611 0.000000 2.471505 2.858575 3.965380 4.412511 0.000000 2.858572 2.471503 4.412420 3.965669 5.064631 0.000000 3.965640 4.412441 2.471504 2.858574 2.883450 5.758495 0.000000 4.412488 3.965407 2.858572 2.471503 5.758404 2.883449 5.064630 0.000000 1.433380 2.478142 4.041006 4.021114 1.402585 4.243982 3.184917 5.312391 0.000000 2.478147 1.433385 4.020681 4.041012 4.243994 1.402582 5.312338 3.184619 3.754929 0.000000 4.040946 4.020667 1.433383 2.478144 3.184573 5.312309 1.402584 4.243989 3.640177 4.712573 0.000000 4.021130 4.041074 2.478144 1.433383 5.312425 3.184967 4.243987 1.402582 4.712951 3.640262 3.754930 0.000000 1.436517 2.475214 4.551906 3.908862 3.786336 2.462361 4.751873 4.342555 2.510786 2.828745 4.927040 3.804579 0.000000 2.475212 1.436517 3.908067 4.551661 2.462360 3.786335 4.342284 4.751478 2.828739 2.510794 3.803785 4.926914 3.780248 0.000000 3.908895 4.551981 2.475211 1.436516 4.342608 4.751927 2.462360 3.786333 3.804598 4.927122 2.828740 2.510789 3.925740 5.181520 0.000000 4.551581 3.908027 1.436518 2.475213 4.751421 4.342228 3.786336 2.462360 4.926825 3.803759 2.510791 2.828744 5.181426 3.924532 3.780247 0.000000 2.460429 2.844904 4.753164 4.001653 4.886497 1.439056 5.573716 3.658738 3.754086 2.442738 5.482448 3.391565 1.396241 4.278707 4.352139 5.090641 0.000000 2.844905 2.460434 4.000979 4.752971 1.439055 4.886504 3.658466 5.573434 2.442736 3.754104 3.390790 5.482363 4.278708 1.396244 5.090739 4.351187 5.101026 0.000000 4.001676 4.753228 2.844906 2.460432 3.658793 5.573756 1.439056 4.886498 3.391577 5.482516 2.442738 3.754093 4.352129 5.090729 1.396243 4.278709 5.124281 4.625843 0.000000 4.752899 4.000946 2.460432 2.844904 5.573390 3.658405 4.886501 1.439055 5.482286 3.390765 3.754098 2.442737 5.090648 4.351193 4.278706 1.396243 4.625751 5.123594 5.101026 0.000000 3.809417 4.300397 4.364144 4.886440 1.503743 6.385600 2.493259 6.657647 2.516287 5.630912 3.190101 6.048164 4.970210 3.801763 4.537723 5.342316 6.125346 2.553326 3.456738 6.392464 0.000000 4.300399 3.809421 4.886396 4.364286 6.385605 1.503748 6.657686 2.493260 5.630902 2.516294 6.048111 3.190310 3.801764 4.970217 5.342555 4.537530 2.553322 6.125363 6.392629 3.456522 7.631292 0.000000 4.364261 4.886407 3.809413 4.300402 2.493259 6.657683 1.503746 6.385602 3.190270 6.048129 2.516281 5.630911 5.342515 4.537568 3.801775 4.970203 6.392598 3.456568 2.553336 6.125350 1.371784 7.740367 0.000000 4.886427 4.364170 4.300396 3.809424 6.657654 2.493259 6.385602 1.503748 6.048144 3.190142 5.630908 2.516297 4.537684 5.342364 4.970219 3.801758 3.456692 6.392503 6.125355 2.553318 7.740355 1.371782 7.631293 0.000000 2.181753 3.462379 4.543176 4.276702 2.164191 4.856831 3.283535 5.854310 1.096154 4.617563 4.092124 5.027619 2.732560 3.923948 3.686242 5.620113 4.080898 3.440378 3.144837 6.182397 2.729615 6.201578 3.205000 6.602765 0.000000 3.462383 2.181757 4.276025 4.542899 4.856840 2.164192 5.854104 3.282985 4.617559 1.096154 5.027070 4.091924 3.923954 2.732567 5.620122 3.685091 3.440383 4.080914 6.182402 3.143676 6.201585 2.729624 6.602687 3.204755 5.555701 0.000000 4.542811 4.275982 2.181756 3.462382 3.282899 5.854055 2.164192 4.856837 4.091815 5.027045 1.096154 4.617563 5.620028 3.685084 3.923949 2.732564 6.182321 3.143660 3.440381 4.080910 3.204677 6.602656 2.729599 6.201581 4.686439 5.166318 0.000000 4.276748 4.543267 3.462380 2.181754 5.854362 3.283626 4.856832 2.164193 5.027645 4.092235 4.617561 1.096154 3.686258 5.620215 2.732560 3.923952 3.144869 6.182486 4.080900 3.440382 6.602799 3.205075 6.201588 2.729634 5.167051 4.686565 5.555702 0.000000 2.189839 3.466866 5.172899 4.374743 4.151302 3.456199 4.967960 5.147839 2.756569 3.925351 5.418578 4.382983 1.096620 4.659220 4.030130 5.993208 2.165094 4.926140 4.348407 5.980936 5.129025 4.677761 5.452460 5.375187 2.531728 5.020427 6.190559 4.077026 0.000000 3.466865 2.189840 4.373763 5.172472 3.456197 4.151308 5.147451 4.967416 3.925346 2.756579 4.382057 5.418294 4.659223 1.096620 5.993116 4.028642 4.926145 2.165095 5.980855 4.347224 4.677760 5.129043 5.375022 5.452252 5.020421 2.531741 4.075718 6.190608 5.612693 0.000000 4.374812 5.172999 3.466864 2.189839 5.147915 4.968047 3.456197 4.151303 4.383037 5.418685 3.925347 2.756572 4.030173 5.993318 1.096621 4.659221 4.348458 5.981041 2.165093 4.926141 5.375244 5.452526 4.677776 5.129042 4.077051 6.190674 5.020423 2.531730 3.926451 6.831860 0.000000 5.172367 4.373688 2.189841 3.466867 4.967326 5.147372 4.151308 3.456198 5.418180 4.381995 2.756576 3.925350 5.993006 4.028598 4.659222 1.096620 5.980751 4.347178 4.926146 2.165094 5.452177 5.374967 5.129019 4.677752 6.190486 4.075683 2.531737 5.020425 6.831738 3.924483 5.612693 0.000000 3.452902 3.940781 5.484616 4.519618 5.854634 2.192274 6.310559 4.086826 4.638210 3.430342 6.298313 3.725330 2.164342 5.374157 4.746248 5.850387 1.095948 6.167932 5.653540 5.260825 7.014204 2.773963 7.192475 3.665182 4.777195 4.339877 7.082248 3.161281 2.495392 6.005748 4.490042 6.810576 0.000000 3.940781 3.452906 4.518814 5.484262 2.192275 5.854642 4.086406 6.310202 3.430342 4.638226 3.724412 6.298096 5.374159 2.164344 5.850283 4.745192 6.167932 1.095948 5.260726 5.652787 2.773975 7.014224 3.664984 7.192352 4.339875 4.777211 3.159877 7.082268 6.005743 2.495389 6.810651 4.488611 7.241050 0.000000 4.519664 5.484694 3.940782 3.452904 4.086907 6.310612 2.192276 5.854634 3.725375 6.298391 3.430344 4.638214 4.746262 5.850484 2.164343 5.374160 5.653560 5.260930 1.095948 6.167931 3.665258 7.192514 2.773990 7.014213 3.161290 7.082336 4.339877 4.777195 4.490017 6.810685 2.495389 6.005749 6.082834 5.886927 0.000000 5.484172 4.518751 3.452904 3.940781 6.310139 4.086314 5.854638 2.192274 6.298005 3.724347 4.638220 3.430342 5.850177 4.745166 5.374156 2.164343 5.260615 5.652761 6.167932 1.095948 7.192299 3.664908 7.014205 2.773957 7.082169 3.159845 4.777206 4.339877 6.810536 4.488623 6.005743 2.495390 5.886807 6.081989 7.241049 0.000000 4.630636 5.111756 5.429290 5.984151 2.264631 7.309269 3.496190 7.728680 3.294105 6.498240 4.200162 7.142011 5.801133 4.477570 5.584252 6.350902 7.019054 3.128886 4.432226 7.421744 1.099258 8.607893 2.141236 8.779217 3.411144 7.043672 4.061622 7.678764 5.887267 5.281524 6.378753 6.363713 7.909036 3.091431 4.477632 8.174979 0.000000 5.111754 4.630655 5.984104 5.429468 7.309279 2.264636 7.728736 3.496198 6.498226 3.294129 7.141949 4.200410 4.477552 5.801165 6.351212 5.584023 3.128865 7.019087 7.421967 4.431977 8.607894 1.099259 8.779236 2.141237 7.043652 3.411191 7.678582 4.062103 5.281499 5.887318 6.364172 6.378409 3.091386 7.909076 8.175272 4.477204 9.553657 0.000000 5.429441 5.984115 4.630657 5.111754 3.496194 7.728732 2.264635 7.309279 4.200368 7.141968 3.294133 6.498231 6.351165 5.584063 4.477549 5.801167 7.421931 4.432023 3.128859 7.019085 2.141237 8.779236 1.099259 8.607896 4.062022 7.678617 3.411194 7.043651 6.364094 6.378469 5.281493 5.887319 8.175226 4.477284 3.091383 7.909074 2.461861 9.826666 0.000000 5.984137 5.429324 5.111760 4.630628 7.728689 3.496193 7.309268 2.264635 7.141988 4.200212 6.498242 3.294088 5.584205 6.350966 5.801117 4.477588 4.432173 7.421796 7.019046 3.128909 8.779218 2.141236 8.607892 1.099258 7.678720 4.061719 7.043684 3.411119 6.378681 6.363813 5.887246 5.281549 4.477538 8.175050 7.909023 3.091467 9.826639 2.461863 9.553657 0.000000 0.4366243 0.2670668 0.2266015 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= 264 265 265 265 265 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 14445 LenP2D= 47860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -922.515205681508 -922.634613160314 -0.119407478806 -922.799063350181 -0.164450189867 -922.801239811064 -0.002176460883 -922.813569113723 -0.012329302659 -922.813880405303 -0.000311291580 -922.813915931789 -0.000035526486 -922.813918840957 -0.000002909168 -922.813971097560 -0.000052256603 -922.813977797787 -0.000006700226 -922.813977215472 0.000000582314 -922.813977876975 -0.000000661503 -922.813977902201 -0.000000025226 -922.813977902595 -0.000000000395 -922.813977902811 -0.000000000216 -922.813977902822 -0.000000000010 -922.813977902880 -0.000000000059 -922.813977903 17 9.194312149892e+02 -6.069225454299e+03 2.263800211621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. -7.78426594e-05 -4.75412505e-05 5.30189324e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008754862 -0.008969287 0.009647239 -0.008621870 -0.008988874 -0.009594960 0.008670451 0.008938222 -0.009517334 -0.008697244 0.009004810 0.009598336 0.003065084 0.004075398 0.024219787 -0.002956785 0.004032136 -0.023986303 0.002931091 -0.004013754 -0.024237372 -0.002881565 -0.003967832 0.024168722 0.018434267 0.007234237 -0.003104919 -0.018511768 0.007239284 0.002961666 0.018530186 -0.007243382 0.003116843 -0.018493660 -0.007268751 -0.003124552 -0.018215958 0.000911756 0.016700916 0.018036281 0.000895099 -0.016748728 0.018100333 -0.000895800 0.016579190 -0.018101708 -0.000875505 -0.016698948 0.015855846 -0.003316745 0.021687196 -0.015807689 -0.003311377 -0.021783913 -0.015765190 0.003291914 0.021906682 0.015734164 0.003279715 -0.021731819 0.007982951 -0.010021645 -0.001958203 -0.008009146 -0.009870167 0.001919385 0.008048651 0.009997417 0.001945521 -0.008014296 0.009853085 -0.001941052 0.001464333 0.000316552 0.003643721 -0.001451945 0.000312302 -0.003653968 0.001465736 -0.000318798 -0.003680284 -0.001458365 -0.000312834 0.003655623 0.004182441 -0.002002093 0.004081022 -0.004161367 -0.002006094 -0.004062701 -0.004191953 0.002009629 0.004137487 0.004182369 0.002004236 -0.004126312 -0.005134406 -0.000341956 0.003057101 0.005122913 -0.000349718 -0.003037682 0.005101739 0.000356548 0.002996469 -0.005111807 0.000342733 -0.003041234 0.011716334 -0.000978927 -0.000779195 -0.011745928 -0.001001176 0.000783719 0.011697908 0.000960793 0.000779495 -0.011745289 0.000998849 -0.000776642 0.024237372 0.009995299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.835604108580 -922.835623492709 -0.000019384128 -922.835622517312 0.000000975397 -922.835624056187 -0.000001538875 -922.835624106420 -0.000000050233 -922.835624113746 -0.000000007326 -922.835624114363 -0.000000000617 -922.835624114392 -0.000000000028 -922.835624114440 -0.000000000048 -922.835624114 9 9.179218691178e+02 -6.019021379380e+03 2.239663372413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.914639 -9.914639 -9.914628 -9.914617 -9.914217 -9.914212 -9.913761 -9.913760 -9.912862 -9.912859 -9.912642 -9.912641 -9.905116 -9.905116 -9.905110 -9.905104 -9.904214 -9.904211 -9.904206 -9.904203 -9.902162 -9.902156 -9.902154 -9.902148 -0.799641 -0.790554 -0.769987 -0.744699 -0.731768 -0.706306 -0.699412 -0.678344 -0.677220 -0.655438 -0.651185 -0.624861 -0.589845 -0.558377 -0.557767 -0.539136 -0.538117 -0.534424 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0.380862 0.385431 0.394316 0.397832 0.399027 0.402130 0.409199 0.415169 0.415500 0.415611 0.422633 0.427143 0.436029 0.439583 0.442297 0.449336 0.450309 0.454764 0.471094 0.477483 0.490845 0.508437 0.512575 0.512873 0.513025 0.523855 0.524811 0.544159 0.552470 0.555969 0.573766 0.584828 0.596873 0.599920 0.620017 0.636847 0.642046 0.648622 0.651429 0.661857 0.670760 0.671252 0.683870 0.684038 0.684503 0.684740 0.713638 0.715843 0.720004 0.720470 0.734393 0.740509 0.757920 0.764541 0.788451 0.801132 0.826729 0.830248 0.854468 0.857976 0.864246 0.894939 0.897158 0.930267 0.938893 0.942059 0.954902 0.974379 0.974879 0.977383 0.985349 1.006186 1.010817 1.022724 1.024748 1.047147 1.067178 1.076748 1.084462 1.091603 1.096224 1.123866 1.147092 1.149390 1.203314 1.204023 1.213877 1.233760 1.260440 1.289446 1.322032 1.328479 1.355609 1.361782 1.390137 1.415269 1.455081 1.470029 1.489781 1.494820 22.244736 22.367751 22.451914 22.496691 22.497412 22.514980 22.569212 22.584142 22.592231 22.597110 22.605862 22.619726 22.681502 22.694002 22.697429 22.709616 22.718272 22.722359 22.726688 22.745705 22.764505 22.795847 22.797411 22.799591 15.953905 15.953913 15.955850 15.956992 15.954694 15.955280 15.957395 15.957526 15.953903 15.954237 15.952900 15.953049 15.954034 15.954061 15.954689 15.955362 15.954056 15.954408 15.954872 15.955250 15.952689 15.953331 15.953458 15.954212 1.453365 1.497241 1.475200 1.536390 1.538339 1.573527 1.588224 1.653518 1.591876 1.652107 1.631261 1.689661 1.517188 1.526861 1.508468 1.559040 1.394428 1.317621 1.460742 1.362502 1.399290 1.053493 1.319633 1.239264 1.251799 1.175448 1.101232 1.376762 1.258306 1.235869 1.302434 1.267407 1.481259 1.390807 1.231098 1.296697 1.406385 0.993908 1.290371 1.043521 1.347139 1.360072 1.562840 1.408638 1.404067 1.049880 1.465411 1.087600 1.152852 1.156686 1.230430 1.232158 1.218516 1.201763 1.227905 1.302375 1.358251 1.431699 1.429909 1.470213 1.503821 1.485556 1.437516 1.388981 1.538466 1.647065 1.176683 1.179043 1.125109 1.658722 1.204288 1.390292 1.136354 1.412383 1.309681 1.188484 1.330645 1.145842 1.128106 1.385661 1.274803 1.288041 1.396064 1.382550 1.307821 1.293787 1.418428 1.052532 1.297680 1.134962 1.089709 0.996596 0.964022 1.287295 1.046038 1.225067 1.158763 1.370328 1.617338 1.484949 1.426572 1.209042 1.716090 1.439668 1.158885 1.553804 1.937357 1.591142 1.217783 1.631581 1.762743 1.305403 1.492797 1.349563 1.382827 1.623976 1.314677 1.584172 1.628844 1.852662 2.128469 1.794112 1.753390 1.771364 1.900396 2.109461 1.853559 1.801087 1.827775 2.387915 2.253735 1.746272 1.550719 1.767370 2.040926 1.997164 2.463288 1.540635 1.880265 2.304267 2.185574 2.290475 1.933462 1.754247 2.020186 2.277857 2.459472 2.036913 2.224593 2.074289 2.296001 1.789510 1.828172 1.830046 2.576818 2.630802 2.677590 2.434809 2.025155 2.515670 2.134312 2.676412 1.988822 2.039614 2.481000 3.106910 2.895396 3.080218 2.526853 2.564949 2.481275 1.758784 2.198282 2.270514 2.524976 2.226434 2.305079 2.236292 2.089811 2.106123 2.210393 2.287201 2.285096 2.191005 2.040868 2.764466 2.566794 2.736027 2.988443 2.869556 2.842414 3.061181 3.046555 2.853587 2.889235 2.878611 2.859412 2.937128 3.100393 3.025582 3.148896 2.978945 2.921829 2.948468 3.006557 3.003994 2.608091 2.583944 2.546066 2.564173 2.649943 2.698811 3.194983 3.236006 2.806880 2.750407 2.881021 2.761052 2.783589 2.789406 2.903590 2.892583 2.875505 3.021455 57.413578 57.406783 57.411178 57.404260 57.400738 57.396385 57.402384 57.412348 57.408376 57.399364 57.407664 57.403167 57.405809 57.405459 57.389583 57.396877 57.394388 57.403458 57.403180 57.396154 57.391131 57.377041 57.393754 57.379675 9.179218691178D+02 PT5338.700S 2017-07-17T19:25:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.431680 0.431827 0.431779 0.431731 0.385165 0.385117 0.385211 0.385063 -0.605464 -0.605442 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-0.03967 -0.03873 -0.02466 -0.01112 -0.00323 0.03465 0.04301 0.09123 0.09578 0.10859 0.11391 0.11431 0.11810 0.12085 0.12763 0.13093 0.13660 0.14149 0.14600 0.14700 0.14864 0.15228 0.15413 0.16846 0.17409 0.17542 0.17879 0.18371 0.19346 0.19450 0.20479 0.21490 0.22306 0.22321 0.23492 0.24376 0.24622 0.25128 0.25214 0.25947 0.26254 0.27462 0.28556 0.29542 0.29760 0.29818 0.30853 0.30959 0.30973 0.32531 0.32827 0.32862 0.33188 0.33364 0.33489 0.34040 0.34415 0.34573 0.35614 0.36537 0.36824 0.37179 0.37797 0.37979 0.38027 0.38086 0.38543 0.39432 0.39783 0.39903 0.40213 0.40920 0.41517 0.41550 0.41561 0.42263 0.42714 0.43603 0.43958 0.44230 0.44934 0.45031 0.45476 0.47109 0.47748 0.49084 0.50844 0.51257 0.51287 0.51302 0.52385 0.52481 0.54416 0.55247 0.55597 0.57377 0.58483 0.59687 0.59992 0.62002 0.63685 0.64205 0.64862 0.65143 0.66186 0.67076 0.67125 0.68387 0.68404 0.68450 0.68474 0.71364 0.71584 0.72000 0.72047 0.73439 0.74051 0.75792 0.76454 0.78845 0.80113 0.82673 0.83025 0.85447 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0.91815 -0.10504 0.17958 -0.23866 1.17437 0.81399 0.75198 0.45824 0.88314 0.79130 0.91816 -0.10508 0.17963 -0.23865 1.17438 0.81387 0.74968 0.59413 0.90197 0.77143 0.93771 0.15443 0.24155 0.24252 1.17438 0.81387 0.74968 0.59412 0.90196 0.77143 0.93771 0.15444 0.24154 0.24252 1.17438 0.81387 0.74968 0.59412 0.90196 0.77143 0.93771 0.15444 0.24155 0.24251 1.17438 0.81387 0.74968 0.59414 0.90197 0.77143 0.93771 0.15443 0.24154 0.24253 1.17438 0.81400 0.75149 0.55663 0.92071 0.76391 0.92745 0.11958 0.24798 0.15026 1.17438 0.81400 0.75149 0.55661 0.92072 0.76391 0.92745 0.11957 0.24799 0.15027 1.17438 0.81400 0.75149 0.55663 0.92071 0.76392 0.92744 0.11958 0.24798 0.15026 1.17438 0.81400 0.75149 0.55661 0.92072 0.76390 0.92746 0.11957 0.24799 0.15027 1.17440 0.81401 0.75145 0.56431 0.92037 0.76738 0.91868 0.11297 0.24840 0.13688 1.17440 0.81401 0.75145 0.56430 0.92037 0.76737 0.91868 0.11296 0.24842 0.13689 1.17440 0.81401 0.75145 0.56432 0.92036 0.76738 0.91868 0.11297 0.24838 0.13690 1.17440 0.81401 0.75145 0.56430 0.92037 0.76736 0.91868 0.11296 0.24844 0.13687 1.17446 0.81407 0.75535 0.53189 0.91356 0.90522 0.76175 0.10429 0.08244 0.26385 1.17446 0.81407 0.75535 0.53189 0.91357 0.90520 0.76177 0.10430 0.08245 0.26384 1.17446 0.81407 0.75535 0.53189 0.91357 0.90522 0.76175 0.10430 0.08243 0.26386 1.17446 0.81407 0.75535 0.53189 0.91356 0.90520 0.76177 0.10429 0.08246 0.26383 0.51554 0.23361 0.51554 0.23360 0.51554 0.23360 0.51554 0.23362 0.51569 0.24976 0.51569 0.24976 0.51569 0.24977 0.51569 0.24976 0.51641 0.23960 0.51641 0.23958 0.51641 0.23960 0.51641 0.23958 0.51254 0.25941 0.51254 0.25941 0.51254 0.25941 0.51254 0.25941 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.393410 0.393408 0.393412 0.393406 0.372915 0.372917 0.372923 0.372907 -0.581662 -0.581643 -0.581647 -0.581657 -0.426396 -0.426379 -0.426395 -0.426379 -0.408840 -0.408854 -0.408847 -0.408850 -0.306896 -0.306894 -0.306897 -0.306894 0.250851 0.250859 0.250862 0.250848 0.234548 0.234550 0.234548 0.234549 0.243994 0.244006 0.243993 0.244007 0.228052 0.228055 0.228054 0.228053 0.00000 -5.68388161e-06 1.68053086e-07 3.62948814e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0001 0.0001 -122.9659 -151.4948 -123.1947 -0.0014 -0.0001 0.0045 9.5859 -18.9429 9.3571 -0.0014 -0.0001 0.0045 -0.0029 -0.0023 -0.0069 -0.0001 -0.0005 -0.0017 -0.0018 -0.0007 0.0152 4.3758 -3782.3323 -2416.4999 -1166.7798 0.0041 -0.0016 0.0064 0.0866 0.0016 0.0632 -1088.1241 -894.8159 -566.3005 0.0261 0.0001 0.0174 0 -922.8356241 8.655E-9 1.089E-4 7.1268636,-14.0836161,6.9567525,-0.0010455,-0.0000751,0.0033121 C01 [X(C24H16)] -0.0000057 0.0000002 0.0000363 @ -0.000046914 0.000050876 0.000066576 0.000043473 0.000046433 -0.000067000 -0.000044331 -0.000046032 -0.000067379 0.000045487 -0.000051420 0.000066621 0.000118007 0.000011411 -0.000348678 -0.000123682 0.000015493 0.000357988 0.000122872 -0.000015067 0.000356875 -0.000120796 -0.000012884 -0.000349756 -0.000184760 -0.000033342 0.000166512 0.000190892 -0.000032625 -0.000167363 -0.000189639 0.000032951 -0.000166865 0.000187130 0.000033274 0.000166678 0.000212277 -0.000034636 -0.000059712 -0.000209799 -0.000040692 0.000060106 -0.000211172 0.000034906 -0.000058267 0.000210338 0.000040447 0.000060467 -0.000167752 0.000000283 -0.000174241 0.000164522 0.000001063 0.000173561 0.000167081 -0.000000836 -0.000175084 -0.000164267 -0.000000102 0.000173922 -0.000062340 0.000084172 0.000113176 0.000067479 0.000078312 -0.000131967 -0.000067259 -0.000079182 -0.000131244 0.000063900 -0.000082666 0.000113933 0.000049926 0.000015062 -0.000028040 -0.000049998 0.000012092 0.000029768 0.000049848 -0.000011995 0.000029805 -0.000050246 -0.000015155 -0.000028057 -0.000034771 0.000032154 0.000007785 0.000034508 0.000032345 -0.000007703 0.000034538 -0.000032327 0.000007549 -0.000034599 -0.000032270 -0.000007606 0.000038018 -0.000003969 0.000027850 -0.000037784 -0.000004839 -0.000027736 -0.000037741 0.000003883 0.000028007 0.000037656 0.000004960 -0.000027810 0.000007026 -0.000019787 -0.000025729 -0.000006412 -0.000017390 0.000035061 0.000006362 0.000017631 0.000034560 -0.000007078 0.000019470 -0.000026562 288.2567999999998 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000142646 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20616.inp" -scrdir="/scratch/" chk=000142646-Freq.chk nprocshared=8 mem=21GB #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 000142646 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000109 0.005673 0.002247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1938.6004808218 272 640 272 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 288.2567999999998 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445611 0.000000 3.946969 3.762333 0.000000 3.762804 3.947023 1.445610 0.000000 2.471504 2.858575 3.965380 4.412511 0.000000 2.858572 2.471503 4.412420 3.965669 5.064631 0.000000 3.965639 4.412441 2.471504 2.858574 2.883451 5.758495 0.000000 4.412488 3.965406 2.858573 2.471503 5.758404 2.883449 5.064630 0.000000 1.433380 2.478142 4.041006 4.021114 1.402584 4.243982 3.184918 5.312392 0.000000 2.478147 1.433385 4.020681 4.041011 4.243995 1.402582 5.312339 3.184619 3.754930 0.000000 4.040945 4.020666 1.433383 2.478145 3.184573 5.312309 1.402584 4.243989 3.640177 4.712573 0.000000 4.021130 4.041073 2.478145 1.433383 5.312425 3.184967 4.243987 1.402581 4.712951 3.640262 3.754931 0.000000 1.436518 2.475214 4.551906 3.908862 3.786336 2.462361 4.751874 4.342555 2.510787 2.828745 4.927041 3.804580 0.000000 2.475211 1.436517 3.908067 4.551661 2.462360 3.786334 4.342284 4.751477 2.828739 2.510794 3.803785 4.926913 3.780248 0.000000 3.908895 4.551981 2.475211 1.436516 4.342608 4.751927 2.462360 3.786332 3.804599 4.927122 2.828741 2.510789 3.925740 5.181519 0.000000 4.551580 3.908026 1.436518 2.475213 4.751421 4.342227 3.786336 2.462360 4.926825 3.803759 2.510791 2.828744 5.181426 3.924531 3.780247 0.000000 2.460430 2.844905 4.753164 4.001653 4.886497 1.439056 5.573716 3.658738 3.754087 2.442738 5.482449 3.391565 1.396241 4.278706 4.352138 5.090641 0.000000 2.844904 2.460434 4.000980 4.752971 1.439055 4.886504 3.658467 5.573434 2.442736 3.754104 3.390790 5.482363 4.278708 1.396244 5.090739 4.351187 5.101026 0.000000 4.001675 4.753228 2.844906 2.460433 3.658793 5.573756 1.439056 4.886498 3.391578 5.482517 2.442739 3.754093 4.352129 5.090730 1.396243 4.278710 5.124281 4.625843 0.000000 4.752899 4.000946 2.460432 2.844903 5.573390 3.658405 4.886501 1.439056 5.482287 3.390766 3.754097 2.442737 5.090648 4.351193 4.278705 1.396242 4.625750 5.123594 5.101026 0.000000 3.809416 4.300398 4.364145 4.886440 1.503744 6.385600 2.493259 6.657648 2.516287 5.630913 3.190101 6.048165 4.970210 3.801763 4.537724 5.342316 6.125346 2.553326 3.456738 6.392464 0.000000 4.300399 3.809421 4.886396 4.364285 6.385605 1.503748 6.657686 2.493260 5.630903 2.516293 6.048111 3.190309 3.801765 4.970217 5.342555 4.537530 2.553322 6.125364 6.392630 3.456522 7.631293 0.000000 4.364261 4.886407 3.809413 4.300403 2.493259 6.657684 1.503747 6.385603 3.190270 6.048130 2.516281 5.630912 5.342515 4.537568 3.801776 4.970204 6.392599 3.456568 2.553337 6.125350 1.371783 7.740367 0.000000 4.886427 4.364170 4.300397 3.809424 6.657654 2.493259 6.385602 1.503749 6.048144 3.190141 5.630908 2.516297 4.537684 5.342364 4.970219 3.801758 3.456691 6.392504 6.125356 2.553318 7.740355 1.371782 7.631294 0.000000 2.181754 3.462380 4.543177 4.276703 2.164191 4.856832 3.283536 5.854311 1.096154 4.617563 4.092124 5.027620 2.732561 3.923949 3.686242 5.620114 4.080899 3.440379 3.144838 6.182398 2.729615 6.201579 3.205000 6.602766 0.000000 3.462383 2.181757 4.276025 4.542898 4.856840 2.164192 5.854104 3.282985 4.617560 1.096155 5.027070 4.091923 3.923954 2.732567 5.620122 3.685091 3.440383 4.080914 6.182403 3.143675 6.201586 2.729624 6.602687 3.204754 5.555702 0.000000 4.542811 4.275982 2.181756 3.462382 3.282899 5.854055 2.164192 4.856838 4.091815 5.027046 1.096154 4.617563 5.620029 3.685084 3.923950 2.732565 6.182322 3.143660 3.440382 4.080910 3.204677 6.602656 2.729600 6.201581 4.686440 5.166318 0.000000 4.276749 4.543267 3.462380 2.181755 5.854363 3.283627 4.856832 2.164192 5.027646 4.092235 4.617561 1.096154 3.686259 5.620215 2.732560 3.923952 3.144869 6.182486 4.080901 3.440382 6.602800 3.205075 6.201589 2.729634 5.167052 4.686565 5.555702 0.000000 2.189839 3.466867 5.172899 4.374744 4.151302 3.456200 4.967960 5.147839 2.756569 3.925351 5.418578 4.382983 1.096620 4.659220 4.030130 5.993208 2.165095 4.926140 4.348407 5.980936 5.129025 4.677762 5.452460 5.375187 2.531728 5.020427 6.190559 4.077026 0.000000 3.466865 2.189840 4.373764 5.172472 3.456197 4.151308 5.147451 4.967416 3.925346 2.756580 4.382057 5.418294 4.659223 1.096620 5.993116 4.028641 4.926145 2.165095 5.980855 4.347224 4.677761 5.129043 5.375022 5.452252 5.020422 2.531741 4.075718 6.190608 5.612693 0.000000 4.374812 5.172999 3.466864 2.189839 5.147915 4.968047 3.456197 4.151302 4.383038 5.418685 3.925347 2.756573 4.030173 5.993318 1.096621 4.659221 4.348458 5.981042 2.165093 4.926140 5.375244 5.452526 4.677777 5.129042 4.077051 6.190674 5.020423 2.531731 3.926451 6.831860 0.000000 5.172366 4.373687 2.189842 3.466866 4.967326 5.147371 4.151307 3.456198 5.418180 4.381996 2.756576 3.925350 5.993006 4.028597 4.659222 1.096620 5.980751 4.347177 4.926147 2.165094 5.452177 5.374967 5.129020 4.677752 6.190487 4.075683 2.531737 5.020425 6.831737 3.924482 5.612694 0.000000 3.452902 3.940780 5.484616 4.519618 5.854634 2.192274 6.310558 4.086826 4.638210 3.430341 6.298312 3.725329 2.164342 5.374156 4.746247 5.850386 1.095947 6.167931 5.653540 5.260825 7.014203 2.773963 7.192474 3.665182 4.777195 4.339876 7.082248 3.161282 2.495392 6.005747 4.490042 6.810576 0.000000 3.940781 3.452907 4.518815 5.484262 2.192275 5.854642 4.086407 6.310202 3.430342 4.638227 3.724411 6.298097 5.374160 2.164345 5.850283 4.745192 6.167933 1.095948 5.260726 5.652787 2.773975 7.014224 3.664983 7.192352 4.339875 4.777211 3.159877 7.082269 6.005743 2.495390 6.810652 4.488611 7.241050 0.000000 4.519664 5.484694 3.940782 3.452905 4.086907 6.310612 2.192277 5.854634 3.725376 6.298391 3.430345 4.638215 4.746262 5.850484 2.164344 5.374160 5.653560 5.260930 1.095948 6.167931 3.665258 7.192514 2.773991 7.014214 3.161291 7.082336 4.339878 4.777195 4.490016 6.810685 2.495389 6.005750 6.082834 5.886928 0.000000 5.484171 4.518750 3.452905 3.940780 6.310139 4.086314 5.854638 2.192275 6.298005 3.724347 4.638220 3.430342 5.850178 4.745165 5.374156 2.164343 5.260615 5.652761 6.167932 1.095948 7.192299 3.664907 7.014206 2.773957 7.082170 3.159844 4.777206 4.339877 6.810536 4.488623 6.005743 2.495390 5.886806 6.081990 7.241049 0.000000 4.630636 5.111756 5.429290 5.984151 2.264631 7.309269 3.496191 7.728679 3.294105 6.498240 4.200161 7.142012 5.801133 4.477570 5.584252 6.350902 7.019054 3.128886 4.432226 7.421744 1.099258 8.607893 2.141235 8.779217 3.411144 7.043672 4.061622 7.678764 5.887267 5.281524 6.378753 6.363713 7.909036 3.091431 4.477632 8.174979 0.000000 5.111754 4.630655 5.984104 5.429468 7.309279 2.264636 7.728736 3.496197 6.498227 3.294128 7.141949 4.200409 4.477552 5.801164 6.351212 5.584023 3.128864 7.019087 7.421967 4.431977 8.607894 1.099258 8.779236 2.141236 7.043653 3.411190 7.678582 4.062103 5.281499 5.887318 6.364171 6.378408 3.091386 7.909076 8.175272 4.477203 9.553657 0.000000 5.429440 5.984115 4.630657 5.111754 3.496194 7.728732 2.264635 7.309279 4.200368 7.141968 3.294133 6.498231 6.351165 5.584063 4.477549 5.801167 7.421931 4.432023 3.128859 7.019085 2.141237 8.779236 1.099258 8.607896 4.062022 7.678617 3.411195 7.043652 6.364094 6.378469 5.281493 5.887319 8.175225 4.477284 3.091383 7.909074 2.461861 9.826665 0.000000 5.984137 5.429324 5.111760 4.630628 7.728689 3.496192 7.309267 2.264635 7.141989 4.200211 6.498242 3.294088 5.584205 6.350966 5.801117 4.477588 4.432172 7.421796 7.019046 3.128909 8.779218 2.141236 8.607893 1.099258 7.678721 4.061719 7.043684 3.411118 6.378681 6.363813 5.887246 5.281549 4.477538 8.175050 7.909023 3.091467 9.826639 2.461862 9.553657 0.000000 C24H16 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 0 288.2567999999998 AuxInfo=1/0/N:21,23,22,24,18,19,17,20,14,15,13,16,9,11,10,12,5,7,6,8,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s5;s2s6;s3s7;s4s8;s1;s2;s4;s3;s6s13;s5s14;s7s15;s8s16;s5;s6;s7s21;s8s22;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4366243 0.2670668 0.2266015 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 14445 LenP2D= 47860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -922.567347728826 -922.675359512879 -0.108011784052 -922.822829080974 -0.147469568095 -922.822099615426 0.000729465547 -922.834541520807 -0.012441905380 -922.835599762839 -0.001058242032 -922.835644407885 -0.000044645046 -922.835648430085 -0.000004022200 -922.835622010569 0.000026419516 -922.835624045448 -0.000002034879 -922.835623944923 0.000000100525 -922.835624108020 -0.000000163097 -922.835624110317 -0.000000002296 -922.835624112498 -0.000000002181 -922.835624112547 -0.000000000049 -922.835624112614 -0.000000000068 -922.835624113 16 9.179218663716e+02 -6.019021307597e+03 2.239663336291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 2818572288 MDV= 2129064695 LenX= 2129064695 LenY= 2128990270 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= 37128 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447692. 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= 37128 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= 1.54D-14 1.00D-09 XBig12= 1.08D+03 1.59D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.38D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.93D+00 1.42D-01. 120 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.63D-04 2.89D-03. 101 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.38D-07 4.03D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.98D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 4.31D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.576 0.006 163.404 0.000 0.010 220.200 792.649 0.021 288.785 0.000 0.045 562.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4522.900S 2017-07-17T19:35:10.000+02:00 -9.91464 -9.91464 -9.91463 -9.91462 -9.91422 -9.91421 -9.91376 -9.91376 -9.91286 -9.91286 -9.91264 -9.91264 -9.90512 -9.90512 -9.90511 -9.90510 -9.90421 -9.90421 -9.90421 -9.90420 -9.90216 -9.90216 -9.90215 -9.90215 -0.79964 -0.79055 -0.76999 -0.74470 -0.73177 -0.70631 -0.69941 -0.67834 -0.67722 -0.65544 -0.65119 -0.62486 -0.58985 -0.55838 -0.55777 -0.53914 -0.53812 -0.53442 -0.52328 -0.48588 -0.46150 -0.45982 -0.44949 -0.44006 -0.43844 -0.41807 -0.41774 -0.41206 -0.39540 -0.39380 -0.38755 -0.37320 -0.37313 -0.36952 -0.36738 -0.35993 -0.35643 -0.34919 -0.33879 -0.33644 -0.32609 -0.31631 -0.30194 -0.29307 -0.28749 -0.28712 -0.27915 -0.27692 -0.24875 -0.24367 -0.23933 -0.22883 -0.21639 -0.20910 -0.19064 -0.18128 -0.07392 -0.06758 -0.04533 -0.03967 -0.03873 -0.02466 -0.01112 -0.00323 0.03465 0.04301 0.09123 0.09578 0.10859 0.11391 0.11431 0.11810 0.12085 0.12763 0.13093 0.13660 0.14149 0.14600 0.14700 0.14864 0.15228 0.15413 0.16846 0.17409 0.17542 0.17879 0.18371 0.19346 0.19450 0.20479 0.21490 0.22306 0.22321 0.23492 0.24376 0.24622 0.25128 0.25214 0.25947 0.26254 0.27462 0.28556 0.29542 0.29760 0.29818 0.30853 0.30959 0.30973 0.32531 0.32827 0.32862 0.33188 0.33364 0.33489 0.34040 0.34415 0.34573 0.35614 0.36537 0.36824 0.37179 0.37797 0.37979 0.38027 0.38086 0.38543 0.39432 0.39783 0.39903 0.40213 0.40920 0.41517 0.41550 0.41561 0.42263 0.42714 0.43603 0.43958 0.44230 0.44934 0.45031 0.45476 0.47109 0.47748 0.49084 0.50844 0.51257 0.51287 0.51302 0.52385 0.52481 0.54416 0.55247 0.55597 0.57377 0.58483 0.59687 0.59992 0.62002 0.63685 0.64205 0.64862 0.65143 0.66186 0.67076 0.67125 0.68387 0.68404 0.68450 0.68474 0.71364 0.71584 0.72000 0.72047 0.73439 0.74051 0.75792 0.76454 0.78845 0.80113 0.82673 0.83025 0.85447 0.85798 0.86425 0.89494 0.89716 0.93027 0.93889 0.94206 0.95490 0.97438 0.97488 0.97738 0.98535 1.00619 1.01082 1.02272 1.02475 1.04715 1.06718 1.07675 1.08446 1.09160 1.09622 1.12387 1.14709 1.14939 1.20331 1.20402 1.21388 1.23376 1.26044 1.28945 1.32203 1.32848 1.35561 1.36178 1.39014 1.41527 1.45508 1.47003 1.48978 1.49482 22.24474 22.36775 22.45191 22.49669 22.49741 22.51498 22.56921 22.58414 22.59223 22.59711 22.60586 22.61973 22.68150 22.69400 22.69743 22.70962 22.71827 22.72236 22.72669 22.74570 22.76451 22.79585 22.79741 22.79959 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.393410 0.393409 0.393412 0.393405 0.372915 0.372917 0.372922 0.372907 -0.581662 -0.581643 -0.581646 -0.581658 -0.426396 -0.426379 -0.426395 -0.426378 -0.408841 -0.408854 -0.408847 -0.408850 -0.306896 -0.306894 -0.306896 -0.306894 0.250851 0.250859 0.250862 0.250848 0.234548 0.234550 0.234548 0.234549 0.243994 0.244006 0.243993 0.244007 0.228052 0.228055 0.228054 0.228053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C C C C C C C C C C C C C C C 0.393410 0.393409 0.393412 0.393405 0.372915 0.372917 0.372922 0.372907 -0.330811 -0.330784 -0.330784 -0.330809 -0.191849 -0.191829 -0.191847 -0.191829 -0.164847 -0.164849 -0.164854 -0.164843 -0.078844 -0.078839 -0.078841 -0.078840 0.00000 -6.02846405e-06 -1.93501082e-07 -3.38953323e-05 3.32576231e+02 5.91934998e-03 1.63403562e+02 1.80047931e-04 1.03392257e-02 2.20200157e+02 -0.0008 -0.0002 0.0003 11.3217 14.9122 16.8144 79.8113 79.9634 99.3405 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 79.8113 79.9063 99.3380 108.6047 136.4078 182.4526 189.5602 210.9583 230.4004 254.5916 308.2235 342.8037 374.5320 382.5586 385.6967 394.1812 400.8676 407.2981 462.6002 477.0216 482.0238 510.6369 519.0933 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