Gaussian 09 GINC-KIMIK2034 CBGUSER 000271914 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2567999999998 0 1 AuxInfo=1/0/N:21,19,24,23,22,20,18,17,16,15,13,12,11,8,14,9,10,7,6,4,2,3,1,5/CRV: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:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s6;s1;s7s8;s5;s3;s4s11;s2;s5;s10s13;s6;s7;s10;s9;s14;s14;s18s20;s16;s17s23;s8;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1511.inp" -scrdir="/scratch/" chk=000271914.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271914 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 23 23 24 2 4 8 3 13 5 11 6 12 10 14 7 16 9 17 9 25 19 15 18 12 26 27 15 28 20 21 29 23 30 24 31 22 32 33 34 35 22 36 37 38 39 40 24 41 42 1.444 1.4054 1.4411 1.4108 1.4429 1.4596 1.4317 1.4535 1.4289 1.4195 1.4352 1.4162 1.4244 1.4534 1.4232 1.365 1.0923 1.4957 1.444 1.4219 1.3682 1.0931 1.0921 1.3567 1.0928 1.3888 1.4961 1.0894 1.3783 1.0912 1.379 1.0893 1.377 1.088 1.0997 1.0983 1.0997 1.4112 1.0889 1.1015 1.098 1.1027 1.0889 1.4156 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 4 1 1 3 2 2 5 1 1 6 3 3 10 4 4 7 6 6 9 1 1 9 7 7 8 5 5 15 3 3 12 4 4 11 2 2 15 5 5 20 10 10 13 6 6 23 7 7 24 10 10 22 9 9 9 33 33 34 14 14 22 14 14 14 37 37 38 18 18 20 16 16 24 17 17 23 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 4 8 8 3 13 13 5 11 11 6 12 12 10 14 14 7 16 16 9 17 17 9 25 25 8 19 19 15 18 18 12 26 26 11 27 27 15 28 28 20 21 21 13 29 29 23 30 30 24 31 31 22 32 32 33 34 35 34 35 35 22 36 36 37 38 39 38 39 39 20 40 40 24 41 41 23 42 42 119.9259 121.205 118.8691 120.565 120.1567 119.2288 119.9491 117.3805 122.5924 119.9638 118.4563 121.572 117.7072 125.1138 117.169 119.8598 121.2785 118.8615 119.078 119.088 121.8339 122.1118 117.5614 120.3262 120.1154 119.6512 120.2333 120.0978 121.0132 118.8628 121.813 119.0713 119.0608 121.261 118.562 120.1748 120.9563 118.1326 120.8818 120.1266 122.7479 117.0276 120.7433 118.0105 121.2283 121.0252 118.8795 120.0954 120.9583 119.3189 119.7227 120.0703 119.1454 120.7839 111.2954 112.6134 111.2959 106.7852 107.7615 106.8057 121.3414 120.1422 118.5065 110.9647 112.6044 111.7325 106.7396 107.6138 106.891 119.6107 120.9846 119.3864 120.0641 120.669 119.2669 120.0027 120.7136 119.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 8 8 2 2 8 8 2 2 4 4 1 1 13 13 1 1 3 3 2 2 11 11 2 2 5 5 1 1 12 12 1 1 6 6 3 3 14 14 3 3 10 10 4 4 16 16 4 4 7 7 6 6 17 17 6 6 9 9 1 1 25 25 7 7 7 8 8 8 5 5 18 18 5 5 15 15 3 3 26 26 2 2 28 28 5 5 21 21 5 5 5 20 20 20 6 6 30 30 7 7 31 31 10 10 32 32 14 14 36 36 16 16 41 41 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 2 2 2 2 4 4 4 4 8 8 8 8 3 3 3 3 13 13 13 13 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 10 10 10 10 14 14 14 14 7 7 7 7 16 16 16 16 9 9 9 9 17 17 17 17 9 9 9 9 19 19 19 19 19 19 15 15 15 15 18 18 18 18 12 12 12 12 15 15 15 15 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 24 24 24 24 3 13 3 13 6 12 6 12 9 25 9 25 5 11 5 11 15 28 15 28 10 14 10 14 12 26 12 26 7 16 7 16 11 27 11 27 15 18 15 18 20 21 20 21 9 17 9 17 23 30 23 30 8 19 8 19 24 31 24 31 7 19 7 19 33 34 35 33 34 35 13 29 13 29 22 32 22 32 4 27 4 27 10 29 10 29 22 36 22 36 37 38 39 37 38 39 24 41 24 41 23 42 23 42 20 40 20 40 18 40 18 40 17 42 17 42 4.9099 -172.5106 -174.9981 7.5814 -179.3657 1.6361 0.5444 -178.4538 179.4478 -0.2583 -0.4611 179.8328 174.1633 -8.9648 -8.3925 168.4794 176.2427 -1.8049 -1.2122 -179.2598 13.6405 -165.1731 -163.0625 18.1239 6.8272 -170.4498 -176.3898 6.3332 -0.3136 179.5469 178.6525 -1.4869 -3.8914 175.5654 177.1274 -3.4159 -9.6115 172.2703 169.2977 -8.8205 -172.4293 11.2777 8.7513 -167.5417 -0.022 179.9335 -179.8859 0.0695 -179.9226 0.0745 -0.0606 179.9364 0.1146 -179.9635 -179.8395 0.0823 -0.0379 179.9737 179.9162 -0.0721 0.1268 -179.7946 179.8249 -0.0964 -60.111 -179.9868 60.1106 119.8108 -0.0651 -119.9676 0.3033 -178.1766 178.4618 -0.0181 3.1127 -177.113 -175.0283 4.746 -0.4085 -179.8565 176.8688 -2.5792 5.3313 -176.2382 -176.6749 1.7556 -3.0627 178.0961 173.4375 -5.4037 48.7368 168.3165 -71.3675 -127.664 -8.0843 112.2318 0.018 -179.9919 -179.979 0.0111 -0.005 -179.9963 179.9833 -0.008 2.929 -178.6373 -176.8415 1.5921 -2.9542 178.5869 175.9054 -2.5535 0.0153 -179.9933 -179.9749 0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13955 LenP2D= 44487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.38D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00833 0.01328 0.01472 0.01509 0.01566 0.01607 0.01650 0.01663 0.01672 0.01691 0.01711 0.01724 0.01743 0.01805 0.01921 0.01963 0.01983 0.01988 0.02012 0.02027 0.02051 0.02055 0.02071 0.02092 0.02115 0.02122 0.02150 0.02158 0.02185 0.02197 0.02232 0.02237 0.02245 0.02905 0.07044 0.07148 0.07222 0.07406 0.14071 0.15720 0.15923 0.15990 0.15993 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16020 0.16029 0.16059 0.16200 0.16411 0.21999 0.22154 0.22339 0.22529 0.22662 0.23404 0.23814 0.23885 0.24433 0.24618 0.24806 0.24898 0.24959 0.25018 0.26266 0.26608 0.31339 0.32612 0.32850 0.33358 0.33491 0.33715 0.33736 0.33881 0.33896 0.34516 0.34572 0.34608 0.34660 0.34768 0.34854 0.34895 0.34915 0.34948 0.34966 0.35009 0.35035 0.36176 0.37199 0.37265 0.37603 0.37911 0.38473 0.38997 0.39259 0.39599 0.39895 0.40629 0.41113 0.41828 0.42332 0.42504 0.43060 0.43529 0.44308 0.46392 0.47536 0.47638 0.48725 0.49751 0.50717 0.51620 0.70612 RFO step: Lambda=-1.48594282D-08. 1 2 0.00085993 0.00000039 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.75875 2.70750 2.72960 2.72963 2.72532 2.78691 2.71873 2.76362 2.70362 2.74307 2.74582 2.72844 2.70302 2.74790 2.70440 2.62327 2.06621 2.86787 2.72033 2.69764 2.62591 2.05326 2.06660 2.60616 2.06399 2.66729 2.88200 2.07190 2.64632 2.06685 2.64467 2.06790 2.63459 2.07136 2.09166 2.08359 2.09180 2.68154 2.07222 2.08615 2.08551 2.09217 2.06946 2.69006 2.07030 2.07029 2.09915 2.12186 2.06217 2.10726 2.10203 2.07323 2.10332 2.03215 2.14667 2.09407 2.05446 2.13450 2.04809 2.19435 2.04045 2.08966 2.13171 2.06181 2.08550 2.08102 2.11665 2.15237 2.08287 2.04783 2.08257 2.10386 2.09674 2.09511 2.12135 2.06653 2.13963 2.09293 2.04956 2.12839 2.09466 2.06011 2.11473 2.09550 2.07218 2.07916 2.19313 2.00958 2.12266 2.06110 2.09924 2.12278 2.09300 2.06740 2.11709 2.08184 2.08425 2.10119 2.07163 2.11028 1.95012 1.93428 1.94963 1.87959 1.86770 1.87893 2.14667 2.06306 2.07328 1.96098 1.90861 1.96812 1.87713 1.88236 1.86190 2.07301 2.11305 2.09655 2.09586 2.09354 2.09379 2.08780 2.09996 2.09542 0.06842 -3.03344 -3.07247 0.10885 3.14085 0.01753 -0.00143 -3.12474 -3.13895 0.01952 0.00333 -3.12138 3.08049 -0.10875 -0.10019 2.99375 3.09236 -0.00610 -0.01026 -3.10872 0.14844 -2.96617 -2.94228 0.22630 0.06822 -3.02240 -3.12232 0.07024 -0.00462 3.13462 3.11783 -0.02612 -0.06024 3.07408 3.10008 -0.04878 -0.09083 3.07175 3.02619 -0.09441 -3.08135 0.11824 0.08712 -2.99647 0.00888 -3.13883 -3.13044 0.00503 3.13868 -0.00684 -0.00523 3.13243 -0.00709 3.12948 3.14075 -0.00586 -0.00133 3.14071 3.13403 -0.00712 0.00095 -3.13565 3.12598 -0.01062 -1.03654 -3.13286 1.05516 2.10000 0.00367 -2.09149 -0.01607 -3.13694 3.10518 -0.01568 0.03139 -3.12399 -3.08954 0.03826 0.01660 -3.11786 3.10842 -0.02604 0.06924 -3.09352 -3.11492 0.00550 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0.00002 0.00002 -0.00002 0.00003 0.00010 -0.00004 0.00003 -0.00028 -0.00025 -0.00027 -0.00020 -0.00018 -0.00019 0.00002 0.00000 0.00006 0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00008 0.00004 -0.00002 -0.00002 0.00004 -0.00009 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00007 -0.00008 -0.00003 -0.00007 -0.00001 0.00001 0.00004 -0.00007 -0.00003 0.00000 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00007 0.00004 -0.00010 0.00010 0.00000 0.00000 0.00009 -0.00010 -0.00004 0.00001 0.00003 -0.00001 -0.00007 0.00008 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00005 -0.00003 -0.00015 0.00018 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00001 -0.00008 -0.00002 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00034 0.00046 0.00029 0.00041 0.00010 0.00017 0.00015 0.00022 0.00000 0.00004 -0.00004 -0.00001 -0.00044 -0.00063 -0.00055 -0.00075 0.00002 0.00016 0.00013 0.00028 0.00059 0.00076 0.00079 0.00096 0.00044 0.00065 0.00024 0.00046 -0.00017 -0.00020 -0.00024 -0.00028 -0.00038 -0.00051 -0.00031 -0.00044 -0.00021 -0.00012 -0.00037 -0.00028 0.00008 0.00026 0.00025 0.00043 0.00008 0.00003 0.00011 0.00006 -0.00004 -0.00012 -0.00008 -0.00015 0.00003 -0.00002 0.00008 0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00005 0.00000 -0.00008 -0.00003 -0.00012 -0.00012 -0.00014 -0.00017 -0.00017 -0.00019 -0.00020 -0.00013 -0.00029 -0.00022 0.00011 0.00008 0.00020 0.00017 0.00008 0.00020 -0.00014 -0.00002 0.00024 0.00017 0.00010 0.00003 -0.00007 0.00004 -0.00023 -0.00012 -0.00129 -0.00125 -0.00127 -0.00111 -0.00107 -0.00110 0.00003 0.00002 0.00011 0.00009 -0.00003 0.00000 -0.00005 -0.00002 0.00008 -0.00009 0.00011 -0.00006 -0.00010 0.00007 -0.00021 -0.00005 0.00002 -0.00001 0.00004 0.00001 2.75875 2.70750 2.72953 2.72955 2.72529 2.78684 2.71872 2.76364 2.70366 2.74300 2.74579 2.72844 2.70303 2.74785 2.70440 2.62330 2.06623 2.86787 2.72033 2.69766 2.62590 2.05329 2.06658 2.60620 2.06399 2.66726 2.88197 2.07190 2.64631 2.06684 2.64465 2.06791 2.63459 2.07136 2.09165 2.08358 2.09179 2.68155 2.07224 2.08613 2.08551 2.09218 2.06945 2.69006 2.07030 2.07028 2.09918 2.12180 2.06221 2.10716 2.10213 2.07323 2.10332 2.03224 2.14657 2.09402 2.05447 2.13453 2.04809 2.19427 2.04053 2.08966 2.13175 2.06177 2.08552 2.08105 2.11660 2.15238 2.08286 2.04783 2.08254 2.10390 2.09673 2.09509 2.12133 2.06658 2.13960 2.09277 2.04974 2.12834 2.09469 2.06014 2.11468 2.09553 2.07219 2.07908 2.19312 2.00967 2.12266 2.06109 2.09925 2.12279 2.09302 2.06737 2.11709 2.08182 2.08428 2.10115 2.07163 2.11032 1.95010 1.93424 1.94963 1.87962 1.86770 1.87897 2.14671 2.06305 2.07325 1.96104 1.90860 1.96808 1.87714 1.88234 1.86191 2.07302 2.11310 2.09649 2.09587 2.09356 2.09376 2.08779 2.10000 2.09539 0.06876 -3.03298 -3.07218 0.10927 3.14095 0.01771 -0.00128 -3.12452 -3.13895 0.01956 0.00329 -3.12139 3.08005 -0.10939 -0.10074 2.99300 3.09238 -0.00594 -0.01013 -3.10844 0.14903 -2.96541 -2.94149 0.22727 0.06866 -3.02175 -3.12208 0.07070 -0.00478 3.13441 3.11759 -0.02640 -0.06062 3.07358 3.09977 -0.04921 -0.09105 3.07163 3.02582 -0.09469 -3.08127 0.11850 0.08738 -2.99604 0.00896 -3.13880 -3.13033 0.00509 3.13864 -0.00696 -0.00531 3.13227 -0.00707 3.12946 3.14083 -0.00583 -0.00134 3.14072 3.13397 -0.00716 0.00090 -3.13565 3.12590 -0.01065 -1.03666 -3.13298 1.05502 2.09983 0.00351 -2.09168 -0.01627 -3.13707 3.10490 -0.01590 0.03151 -3.12391 -3.08934 0.03843 0.01668 -3.11766 3.10828 -0.02606 0.06948 -3.09335 -3.11482 0.00553 -0.01977 -3.14104 3.06961 -0.05166 0.74862 2.83163 -1.38318 -2.33683 -0.25382 1.81456 0.00164 -3.14118 -3.13599 0.00437 -0.00241 3.14109 3.13871 -0.00097 0.03993 -3.13804 -3.08753 0.01769 -0.04626 3.13135 3.07490 -0.03068 0.00229 -3.14121 -3.13807 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.005698 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.693548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 23 23 24 2 4 8 3 13 5 11 6 12 10 14 7 16 9 17 9 25 19 15 18 12 26 27 15 28 20 21 29 23 30 24 31 22 32 33 34 35 22 36 37 38 39 40 24 41 42 1.4599 1.4327 1.4444 1.4445 1.4422 1.4748 1.4387 1.4624 1.4307 1.4516 1.453 1.4438 1.4304 1.4541 1.4311 1.3882 1.0934 1.5176 1.4395 1.4275 1.3896 1.0865 1.0936 1.3791 1.0922 1.4115 1.5251 1.0964 1.4004 1.0937 1.3995 1.0943 1.3942 1.0961 1.1069 1.1026 1.1069 1.419 1.0966 1.1039 1.1036 1.1071 1.0951 1.4235 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 4 1 1 3 2 2 5 1 1 6 3 3 10 4 4 7 6 6 9 1 1 9 7 7 8 5 5 15 3 3 12 4 4 11 2 2 15 5 5 20 10 10 13 6 6 23 7 7 24 10 10 22 9 9 9 33 33 34 14 14 22 14 14 14 37 37 38 18 18 20 16 16 24 17 17 23 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 4 8 8 3 13 13 5 11 11 6 12 12 10 14 14 7 16 16 9 17 17 9 25 25 8 19 19 15 18 18 12 26 26 11 27 27 15 28 28 20 21 21 13 29 29 23 30 30 24 31 31 22 32 32 33 34 35 34 35 35 22 36 36 37 38 39 38 39 39 20 40 40 24 41 41 23 42 42 120.2727 121.5737 118.1536 120.7372 120.4373 118.7873 120.5112 116.4336 122.9954 119.9813 117.712 122.298 117.3471 125.7268 116.9092 119.7287 122.1382 118.133 119.4901 119.2336 121.2754 123.3218 119.3394 117.332 119.3227 120.5426 120.1342 120.0412 121.5446 118.4036 122.5916 119.9158 117.4313 121.948 120.0153 118.0354 121.1649 120.0631 118.7271 119.127 125.6572 115.1402 121.6194 118.0925 120.2774 121.6263 119.9202 118.4531 121.3004 119.2807 119.4189 120.3892 118.6959 120.9101 111.7339 110.8263 111.7055 107.6926 107.0111 107.6549 122.9954 118.2046 118.7901 112.3561 109.3553 112.765 107.5515 107.8511 106.6793 118.7748 121.069 120.1236 120.0838 119.951 119.9652 119.6222 120.319 120.0587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 4 4 8 8 2 2 8 8 2 2 4 4 1 1 13 13 1 1 3 3 2 2 11 11 2 2 5 5 1 1 12 12 1 1 6 6 3 3 14 14 3 3 10 10 4 4 16 16 4 4 7 7 6 6 17 17 6 6 9 9 1 1 25 25 7 7 7 8 8 8 5 5 18 18 5 5 15 15 3 3 26 26 2 2 28 28 5 5 21 21 5 5 5 20 20 20 6 6 30 30 7 7 31 31 10 10 32 32 14 14 36 36 16 16 41 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 2 2 2 2 4 4 4 4 8 8 8 8 3 3 3 3 13 13 13 13 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 10 10 10 10 14 14 14 14 7 7 7 7 16 16 16 16 9 9 9 9 17 17 17 17 9 9 9 9 19 19 19 19 19 19 15 15 15 15 18 18 18 18 12 12 12 12 15 15 15 15 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 24 24 24 3 13 3 13 6 12 6 12 9 25 9 25 5 11 5 11 15 28 15 28 10 14 10 14 12 26 12 26 7 16 7 16 11 27 11 27 15 18 15 18 20 21 20 21 9 17 9 17 23 30 23 30 8 19 8 19 24 31 24 31 7 19 7 19 33 34 35 33 34 35 13 29 13 29 22 32 22 32 4 27 4 27 10 29 10 29 22 36 22 36 37 38 39 37 38 39 24 41 24 41 23 42 23 42 20 40 20 40 18 40 18 40 17 42 17 3.92 -173.8034 -176.0396 6.2369 179.9573 1.0046 -0.0817 -179.0343 -179.8485 1.1183 0.191 -178.8421 176.4992 -6.2311 -5.7404 171.5294 177.1793 -0.3493 -0.5881 -178.1166 8.5048 -169.9488 -168.5801 12.9663 3.9088 -173.171 -178.8958 4.0245 -0.2645 179.6003 178.6385 -1.4966 -3.4515 176.1321 177.6218 -2.7947 -5.2044 175.9984 173.3879 -5.4094 -176.5486 6.7746 4.9917 -171.6851 0.509 -179.8418 -179.3612 0.2879 179.8333 -0.3921 -0.2997 179.4748 -0.4065 179.3062 179.9518 -0.3356 -0.0761 179.9496 179.5666 -0.4077 0.0543 -179.6596 179.1055 -0.6084 -59.3891 -179.4999 60.4562 120.3212 0.2104 -119.8335 -0.9207 -179.7334 177.914 -0.8986 1.7988 -178.9917 -177.0175 2.192 0.9512 -178.6403 178.0994 -1.4921 3.9672 -177.2457 -178.4719 0.3151 -1.1291 -179.9709 175.8885 -2.9533 42.9664 162.312 -79.1775 -133.8269 -14.4814 104.0291 0.0923 -179.9773 -179.6854 0.2449 -0.1361 179.9714 179.8382 -0.0544 2.283 -179.7912 -176.9088 1.017 -2.6446 179.4094 176.1908 -1.7552 0.1298 -179.9773 -179.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:21,19,24,23,22,20,18,17,16,15,13,12,11,8,14,9,10,7,6,4,2,3,1,5/CRV: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:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s6;s1;s7s8;s5;s3;s4s11;s2;s5;s10s13;s6;s7;s10;s9;s14;s14;s18s20;s16;s17s23;s8;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443997 0.000000 2.479395 1.410807 0.000000 1.405427 2.466827 2.864451 0.000000 3.812144 2.485303 1.459572 4.322686 0.000000 2.475558 3.799456 4.316921 1.453487 5.773988 0.000000 2.860542 4.304509 5.168360 2.483510 6.588520 1.416171 0.000000 1.441066 2.513568 3.799312 2.451036 4.993271 2.827163 2.442675 0.000000 2.455860 3.770166 4.933473 2.846221 6.229102 2.473603 1.453439 1.365021 0.000000 4.283209 2.839424 2.464177 5.139040 1.419547 6.558485 7.143633 5.170494 6.509881 0.000000 2.810560 2.428584 1.431707 2.437795 2.536017 3.768805 4.921205 4.251475 5.098688 3.780432 0.000000 2.435333 2.806905 2.446823 1.428920 3.788990 2.515801 3.798554 3.752369 4.274415 4.902236 1.368192 0.000000 2.502136 1.442945 2.461816 3.780309 2.850051 4.975491 5.180420 2.920147 4.283948 2.434864 3.746101 4.242280 0.000000 5.027984 3.818854 2.569009 5.278691 1.435160 6.697818 7.667907 6.295091 7.466514 2.436248 3.079352 4.432633 4.270373 0.000000 3.745251 2.436545 2.830634 4.897018 2.481114 6.195550 6.508038 4.276846 5.640453 1.443953 4.244658 5.067335 1.356716 3.762954 0.000000 3.782847 4.975003 5.201950 2.508282 6.630645 1.424421 2.445797 4.251311 3.773020 7.589877 4.308192 2.941353 6.257596 7.346498 7.403639 0.000000 4.283608 5.727562 6.555758 3.780199 7.988074 2.447603 1.423211 3.749401 2.513994 8.566776 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2.560400 3.810276 4.979451 4.278723 5.157411 3.837233 0.000000 2.450735 2.834097 2.480812 1.430695 3.839037 2.534083 3.837544 3.765368 4.314564 4.974624 1.389572 0.000000 2.518780 1.442177 2.484487 3.823665 2.890499 5.024088 5.227978 2.949872 4.336467 2.460880 3.768736 4.271370 0.000000 5.120418 3.895325 2.605527 5.376832 1.453025 6.810201 7.801090 6.401446 7.604998 2.475371 3.118469 4.502811 4.334625 0.000000 3.785174 2.457724 2.852789 4.962189 2.504300 6.266888 6.579427 4.328969 5.715349 1.439539 4.280448 5.117038 1.379122 3.800996 0.000000 3.827918 5.040095 5.288101 2.531858 6.733746 1.430376 2.465400 4.274699 3.797142 7.702810 4.376539 2.987975 6.321096 7.478279 7.492130 0.000000 4.325460 5.785311 6.644986 3.817004 8.095393 2.480106 1.431107 3.768073 2.514612 8.666149 6.259376 5.013636 6.629071 9.169794 7.990291 2.817226 0.000000 5.766712 4.307567 3.827046 6.631998 2.512576 8.066882 8.659829 6.611688 7.989312 1.427528 5.055528 6.287499 3.738731 2.859557 2.462749 9.089922 10.090816 0.000000 3.874559 5.050690 6.359401 4.402292 7.580697 3.897895 2.580798 2.519013 1.517610 7.649124 6.632728 5.831516 5.240533 8.915168 6.578830 5.046020 2.969500 8.975991 0.000000 6.334489 4.998430 3.861061 6.724419 2.469831 8.172363 9.103652 7.525692 8.796240 2.799839 4.514012 5.900845 5.115406 1.411469 4.237034 8.879804 10.493875 2.421136 10.031943 0.000000 5.570907 4.629266 3.206709 5.440446 2.649668 6.756149 7.930968 6.960240 8.003314 3.921637 3.026424 4.287415 5.412181 1.525090 5.137374 7.148076 9.203591 4.373548 9.416119 2.479346 0.000000 6.629294 5.190774 4.362788 7.281280 2.892661 8.742599 9.503551 7.640902 8.988022 2.448492 5.333779 6.680970 4.905650 2.487421 3.745636 9.615689 10.926931 1.394166 10.083566 1.419010 3.823786 0.000000 4.978420 6.294647 6.655888 3.816784 8.112013 2.471385 2.846649 5.122355 4.300738 9.034316 5.776849 4.388223 7.494840 8.876466 8.729592 1.400374 2.440168 10.435310 5.240951 10.278164 8.522821 10.999370 0.000000 5.183383 6.613481 7.247210 4.326378 8.720882 2.864025 2.467328 4.920607 3.799070 9.467749 6.597274 5.241538 7.631045 9.647211 8.952859 2.446621 1.399500 10.892841 4.368569 11.022497 9.469181 11.604129 1.423518 0.000000 2.197640 2.759992 4.195663 3.459376 5.182440 3.938251 3.433015 1.093392 2.125170 5.043947 4.921144 4.643907 2.600029 6.591525 3.913281 5.367492 4.636395 6.329681 2.673967 7.571485 7.352542 7.486539 6.182739 5.879459 0.000000 3.919007 3.444142 2.193081 3.428044 2.800322 4.655390 5.922905 5.362714 6.206968 4.214429 1.086538 2.121928 4.657019 2.826425 4.943458 4.975795 7.134031 5.229623 7.695139 4.185260 2.304148 5.224281 6.357800 7.325351 5.997859 0.000000 3.448635 3.926081 3.451809 2.192755 4.694252 2.774786 4.207340 4.654414 4.976080 5.929294 2.134332 1.093597 5.361076 5.124541 6.173064 2.663345 5.160965 7.182309 6.479911 6.521449 4.610365 7.439232 4.003148 5.091380 5.607174 2.404265 0.000000 2.746832 2.202494 3.478079 4.169493 3.982418 5.139888 5.036464 2.600329 3.910468 3.440432 4.645065 4.910644 1.092216 5.424584 2.131404 6.526346 6.359897 4.593430 4.544284 6.166157 6.487709 5.849298 7.567396 7.498425 1.894317 5.604515 5.989259 0.000000 4.667648 3.453487 3.948560 5.932606 3.484423 7.169940 7.335748 4.969170 6.327113 2.181930 5.373830 6.182362 2.151467 4.654150 1.096402 8.448269 8.713189 2.650675 6.993509 4.833148 6.071751 4.041652 9.639381 9.760626 4.347044 6.020864 7.245427 2.456904 0.000000 4.192273 5.181010 5.123742 2.769168 6.492623 2.191548 3.462915 4.934290 4.688607 7.611413 3.985189 2.658328 6.561532 7.046256 7.606283 1.093727 3.910658 8.942715 6.028758 8.452538 6.529544 9.317152 2.148661 3.428445 6.016248 4.371950 1.971209 6.933360 8.624488 0.000000 4.960749 6.398577 7.401607 4.695557 8.816563 3.469897 2.185727 4.115664 2.736468 9.251757 7.161179 5.978522 7.060236 9.968838 8.438477 3.911502 1.094288 10.661348 2.581149 11.253316 10.104541 11.586385 3.431007 2.158829 4.794682 8.085187 6.206950 6.630879 9.058926 5.004873 0.000000 6.326332 4.897874 4.676134 7.337507 3.492142 8.732187 9.184078 6.982690 8.369940 2.177606 5.986909 7.146217 4.033895 3.955153 2.656477 9.842563 10.606364 1.096119 9.210711 3.426170 5.468032 2.171449 11.152760 11.503814 6.538712 6.248475 8.090661 4.689943 2.371305 9.780792 11.088518 0.000000 4.533417 5.740878 6.997794 4.923373 8.232899 4.259248 2.902423 3.260708 2.184559 8.353885 7.202011 6.336844 5.986721 9.519421 7.318691 5.258308 2.952841 9.681839 1.106856 10.660200 9.935014 10.758981 5.275244 4.276657 3.448702 8.249113 6.912976 5.319314 7.743116 6.275266 2.380508 9.934881 0.000000 4.056445 4.984885 6.386231 4.891719 7.461172 4.672959 3.496653 2.612064 2.169950 7.323133 6.890109 6.283998 4.867227 8.853119 6.124108 5.935113 4.056364 8.571683 1.102590 9.862305 9.516578 9.763713 6.262205 5.455489 2.294911 7.973606 7.058336 4.009428 6.386332 6.855292 3.672082 8.686236 1.783992 0.000000 4.533762 5.738327 7.019162 4.929688 8.265680 4.269926 2.909163 3.257668 2.184265 8.339434 7.212802 6.337519 5.939244 9.603390 7.263163 5.275399 2.962272 9.662300 1.106935 10.728047 10.093034 10.776453 5.293652 4.291469 3.449246 8.248420 6.900188 5.230977 7.653560 6.295313 2.383339 9.882451 1.779699 1.783625 0.000000 7.263661 5.983834 4.754558 7.522172 3.457143 8.943292 9.957790 8.506756 9.741738 3.895751 5.190236 6.567293 6.189250 2.158179 5.331822 9.533135 11.321344 3.408163 11.018050 1.096571 2.611397 2.171370 10.929123 11.761988 8.605850 4.668400 7.057991 7.247640 5.906278 9.007897 12.125515 4.326788 11.618882 10.889645 11.715980 0.000000 5.160705 4.404247 3.074993 4.915050 2.909890 6.150759 7.335465 6.533077 7.485795 4.251943 2.700502 3.786307 5.339628 2.196669 5.285506 6.492623 8.561493 4.916381 8.906109 3.310129 1.103944 4.556278 7.837702 8.786873 7.001892 2.107569 4.071764 6.362382 6.277157 5.882324 9.472415 5.986338 9.325425 9.070903 9.633344 3.520922 0.000000 6.631673 5.651669 4.253428 6.507875 3.509455 7.800375 8.983622 8.002170 9.055691 4.601682 4.116286 5.340984 6.332440 2.158582 5.913740 8.136712 10.241794 4.763147 10.455326 2.518540 1.103602 3.924972 9.492583 10.474013 8.355999 3.349757 5.587997 7.412688 6.763467 7.469701 11.147460 5.827580 10.943426 10.533027 11.159830 2.188720 1.780850 0.000000 5.690221 4.882164 3.445841 5.377901 3.134694 6.626659 7.884088 7.122268 8.085269 4.456633 2.937014 4.093098 5.787300 2.204165 5.613223 6.881854 9.105508 4.971458 9.543864 3.134615 1.107127 4.446088 8.240208 9.268358 7.610208 1.972020 4.240206 6.846712 6.577386 6.174336 10.052606 6.058770 10.114047 9.723196 10.121753 3.205411 1.787104 1.773423 0.000000 7.703640 6.257077 5.457433 8.375405 3.987442 9.836651 10.584893 8.676606 10.035576 3.449142 6.405993 7.762513 5.875052 3.468967 4.632952 10.705820 12.010389 2.172280 11.091417 2.184635 4.662182 1.095111 12.091231 12.697868 8.465788 6.236809 8.496996 6.761636 4.740060 10.391007 12.655259 2.522443 11.770873 10.723534 11.782265 2.496931 5.447568 4.559463 5.264299 0.000000 5.950909 7.203259 7.420179 4.696524 8.844815 3.460156 3.942204 6.191682 5.396284 9.858619 6.401770 5.031098 8.460784 9.486677 9.653230 2.166382 3.432049 11.236071 6.308444 10.895082 8.982598 11.708620 1.095557 2.187362 7.260767 6.839985 4.437601 8.594010 10.596165 2.468471 4.334345 12.004132 6.293997 7.343209 6.314790 11.469622 8.286204 9.900765 8.626441 12.792374 0.000000 6.252428 7.691680 8.342708 5.421927 9.816280 3.959564 3.459937 5.894425 4.682265 10.553294 7.677488 6.312741 8.672921 10.735704 10.007903 3.437564 2.169519 11.979322 4.995471 12.114086 10.526899 12.699201 2.188363 1.095550 6.799696 8.379153 6.099627 8.485632 10.790069 4.327353 2.490065 12.576090 4.767776 6.098030 4.782118 12.844774 9.827795 11.519589 10.308601 13.792848 2.519467 0.000000 0.6145014 0.1301564 0.1079767 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= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13873 LenP2D= 44086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.57D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.793990768846 -923.934806272882 -0.140815504036 -924.118369720354 -0.183563447471 -924.112662122352 0.005707598002 -924.128150280273 -0.015488157921 -924.128966414955 -0.000816134682 -924.129009195859 -0.000042780904 -924.129017748234 -0.000008552375 -924.129327057251 -0.000309309017 -924.129327472152 -0.000000414901 -924.129327491567 -0.000000019415 -924.129327747856 -0.000000256289 -924.129327767628 -0.000000019772 -924.129327768529 -0.000000000901 -924.129327768566 -0.000000000037 -924.129327768593 -0.000000000027 -924.129327769 16 9.202873179988e+02 -5.777765252633e+03 2.116892486325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44140136e-01 -1.54949310e-02 8.16837189e-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 37 38 39 40 41 42 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 1 1 -0.002797537 0.011910603 0.000500662 0.004268952 0.015283172 0.000816739 -0.008473195 -0.010340431 0.000982511 0.006112964 -0.012937493 -0.000109903 0.003560876 -0.005855035 -0.001339734 -0.008366473 -0.010946329 -0.001591500 0.001199094 0.011671104 0.001214098 -0.018460564 -0.003133937 -0.002091721 0.013680295 -0.000621445 0.000497105 -0.003426467 0.018612056 -0.001723631 -0.014695337 -0.007118323 -0.000473501 0.016505166 -0.002117164 -0.001591687 0.021075259 -0.000544934 0.003626752 0.005285970 -0.006086010 -0.000717335 -0.018503694 -0.001545154 -0.002829453 -0.013815522 -0.000984597 -0.000937455 -0.002024629 0.013586152 0.001565190 0.005450927 0.008268714 -0.000307108 0.004597880 0.008467607 0.001443722 -0.009430627 0.003251362 -0.000241418 0.004192517 -0.013543441 0.001529557 -0.013274939 -0.004987175 -0.001998704 0.011971019 -0.006267954 -0.000231530 0.009380055 -0.008796433 -0.000613811 0.005277863 0.001728511 0.001132422 0.006413201 0.004064639 0.000838454 -0.003419706 -0.001441405 -0.001123070 -0.004221352 0.001601757 -0.001159146 -0.001815158 0.004221483 -0.000399083 0.002209333 -0.002326559 0.000175608 0.002027185 0.002560691 0.000415129 -0.001419976 0.005307747 -0.000006542 0.004240216 0.000134707 0.002953819 -0.003810895 0.001010657 -0.000043280 0.004428868 0.000751664 -0.002474853 -0.001197024 -0.004584470 0.001919479 0.004129920 -0.000989298 0.000284248 -0.005288016 0.000665256 0.000099515 -0.003419709 -0.005056225 0.002327733 -0.004567542 0.001279772 -0.000120201 0.001372083 -0.004462535 -0.000474759 0.005048717 0.000308698 0.000276682 0.021075259 0.006534692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.141133541843 -924.141138573745 -0.000005031902 -924.141138528331 0.000000045414 -924.141138586935 -0.000000058603 -924.141138590544 -0.000000003610 -924.141138591019 -0.000000000474 -924.141138591051 -0.000000000032 -924.141138591082 -0.000000000031 -924.141138591 8 9.192376789013e+02 -5.732563074689e+03 2.094898049525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.17432 0.81369 0.74725 0.49684 0.91295 0.91892 0.77506 -0.09720 -0.17618 0.21266 1.17433 0.81372 0.74680 0.50160 0.91197 0.91667 0.77424 -0.13101 -0.10653 0.22487 1.17434 0.81373 0.74724 0.50670 0.90621 0.91710 0.77445 -0.14069 -0.15299 0.21450 1.17431 0.81371 0.74842 0.49607 0.91381 0.92096 0.77900 -0.11182 -0.22949 0.20946 1.17435 0.81373 0.74442 0.53243 0.90289 0.90629 0.78423 -0.09132 -0.05985 0.21624 1.17433 0.81372 0.74969 0.47348 0.91355 0.91880 0.77344 -0.09436 -0.09229 0.21990 1.17434 0.81375 0.74973 0.50225 0.91973 0.91249 0.77752 -0.12856 -0.20990 0.20848 1.17433 0.81386 0.74609 0.57958 0.92680 0.92667 0.77418 0.26061 0.26926 0.26067 1.17438 0.81379 0.75162 0.41225 0.92611 0.89450 0.75783 -0.02568 -0.26146 0.20642 1.17435 0.81380 0.75459 0.45124 0.92632 0.91370 0.76754 -0.10554 -0.35481 0.20795 1.17434 0.81388 0.74888 0.56338 0.93685 0.92964 0.76030 0.11847 0.12681 0.24678 1.17433 0.81392 0.74600 0.56589 0.93226 0.92958 0.76576 0.17971 0.14406 0.25050 1.17434 0.81394 0.74783 0.56163 0.94041 0.92517 0.76218 0.09795 0.12600 0.24431 1.17441 0.81386 0.75273 0.42444 0.91560 0.88770 0.76181 -0.12835 -0.12852 0.18868 1.17436 0.81391 0.74853 0.57958 0.93577 0.92456 0.75883 0.20959 0.13197 0.25190 1.17436 0.81398 0.75057 0.55064 0.93058 0.92863 0.76013 0.05780 0.14645 0.24867 1.17436 0.81397 0.75038 0.56663 0.91939 0.94039 0.75891 0.06976 0.14284 0.25984 1.17436 0.81399 0.75147 0.56295 0.91558 0.94002 0.76444 0.08481 0.19991 0.25359 1.17418 0.81427 0.72112 0.74439 0.92534 0.88691 0.92287 0.25587 0.19896 0.22174 1.17440 0.81400 0.75302 0.54859 0.91825 0.92278 0.76870 0.08807 0.17465 0.26025 1.17420 0.81422 0.72210 0.75902 0.94138 0.87091 0.91668 0.28085 0.16881 0.22626 1.17439 0.81410 0.75314 0.53574 0.94193 0.91538 0.75541 0.14506 -0.01200 0.23994 1.17440 0.81408 0.75255 0.54052 0.92187 0.93021 0.75512 0.02081 0.11316 0.24613 1.17440 0.81410 0.75297 0.54664 0.93901 0.91473 0.75388 0.15009 -0.01984 0.24374 0.52080 0.26002 0.52202 0.23510 0.51990 0.25934 0.52047 0.25730 0.51656 0.24899 0.51995 0.25533 0.51864 0.23072 0.51711 0.23823 0.50790 0.26002 0.51342 0.24093 0.50785 0.26024 0.51732 0.25720 0.50891 0.24040 0.51316 0.25040 0.51015 0.26248 0.51632 0.25384 0.51628 0.25587 0.51627 0.25581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H 0.221670 0.173336 0.239404 0.285564 0.076594 0.149732 0.280174 -0.732054 0.350240 0.450868 -0.419326 -0.502011 -0.393761 0.337647 -0.529012 -0.361796 -0.396460 -0.461129 -0.865641 -0.422718 -0.874419 -0.263099 -0.268857 -0.269720 0.219182 0.242878 0.220761 0.222227 0.234444 0.224725 0.250641 0.244667 0.232076 0.245649 0.231913 0.225485 0.250692 0.236440 0.227376 0.229836 0.227854 0.227929 0.00000 1.03246063e-01 -2.03494560e-02 5.25705852e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2624 -0.0517 0.1336 0.2990 -118.5855 -119.1017 -149.2015 2.9089 0.0514 0.4393 10.3774 9.8612 -20.2386 2.9089 0.0514 0.4393 6.5667 4.0120 15.6310 -1.2391 1.0366 8.1392 0.3114 1.3766 1.2337 9.9297 -9434.3629 -2257.5242 -210.4428 -97.8811 -3.2568 -132.9835 4.0170 -12.1371 -7.8906 -1926.3342 -1992.3485 -471.0894 -17.9794 -8.3904 -5.7072 0 -924.1411386 7.065E-9 8.915E-6 7.7153548,7.3315574,-15.0469123,2.1626607,0.0381828,0.3265912 C01 [X(C24H18)] 0.1032461 -0.0203495 0.0525706 @ 0.000015394 -0.000001769 0.000010466 -0.000023536 0.000023110 -0.000002072 0.000006395 0.000010782 0.000003446 -0.000001756 0.000005013 -0.000003528 -0.000007062 0.000014176 -0.000004302 -0.000004598 0.000001032 0.000004851 -0.000012046 0.000005533 -0.000003085 -0.000033727 -0.000023409 0.000000244 0.000031768 -0.000013457 0.000000833 0.000018592 -0.000010681 -0.000001492 0.000012807 -0.000008538 -0.000002719 -0.000008129 -0.000007168 0.000004047 0.000025117 -0.000013201 -0.000000478 0.000003261 -0.000021745 0.000004437 -0.000014074 -0.000007631 0.000000077 0.000007004 0.000002244 0.000001139 0.000004379 -0.000007337 0.000000602 -0.000015610 -0.000000889 0.000003631 0.000004667 0.000014989 -0.000004584 0.000018813 0.000018058 -0.000006193 -0.000002469 0.000008903 0.000004034 -0.000002365 0.000012830 -0.000006979 -0.000007332 -0.000001876 0.000001774 -0.000001437 0.000006566 0.000003162 0.000002431 0.000003530 0.000000333 -0.000010025 0.000008247 -0.000003143 -0.000005590 0.000004597 -0.000005403 -0.000002065 0.000002019 -0.000005074 -0.000000075 0.000000366 -0.000003583 0.000005694 0.000000274 0.000005789 -0.000001502 0.000000943 0.000002400 0.000004986 0.000001306 -0.000005347 -0.000000966 -0.000003820 0.000001174 -0.000001407 -0.000006520 -0.000002146 0.000001476 -0.000005442 0.000005895 -0.000004914 -0.000000953 -0.000001217 -0.000002940 -0.000004127 -0.000001814 0.000000649 0.000001262 0.000002353 -0.000002432 0.000003031 -0.000004383 0.000003083 -0.000005399 0.000003607 0.000001491 0.000000098 0.000001565 -0.000001949 -0.000004949 0.000001683 288.2567999999998 AuxInfo=1/0/N:21,19,24,23,22,20,18,17,16,15,13,12,11,8,14,9,10,7,6,4,2,3,1,5/CRV: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:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s6;s1;s7s8;s5;s3;s4s11;s2;s5;s10s13;s6;s7;s10;s9;s14;s14;s18s20;s16;s17s23;s8;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271914 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:21,19,24,23,22,20,18,17,16,15,13,12,11,8,14,9,10,7,6,4,2,3,1,5/CRV: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:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s6;s1;s7s8;s5;s3;s4s11;s2;s5;s10s13;s6;s7;s10;s9;s14;s14;s18s20;s16;s17s23;s8;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2249.inp" -scrdir="/scratch/" chk=000271914-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271914 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000023 0.014533 0.003627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.734086e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.2862161415 276 648 276 81 81 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:21,19,24,23,22,20,18,17,16,15,13,12,11,8,14,9,10,7,6,4,2,3,1,5/CRV: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:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s6;s1;s7s8;s5;s3;s4s11;s2;s5;s10s13;s6;s7;s10;s9;s14;s14;s18s20;s16;s17s23;s8;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459871 0.000000 2.524526 1.444460 0.000000 1.432747 2.508552 2.921640 0.000000 3.874432 2.534658 1.474770 4.396120 0.000000 2.507119 3.846508 4.383683 1.462447 5.857821 0.000000 2.894434 4.354258 5.248279 2.513477 6.686407 1.443828 0.000000 1.444441 2.534925 3.851362 2.468223 5.066964 2.845106 2.453291 0.000000 2.493283 3.821926 5.016814 2.884898 6.332145 2.503236 1.454127 1.388177 0.000000 4.341098 2.881434 2.499764 5.222492 1.451570 6.648494 7.235078 5.233711 6.600270 0.000000 2.834618 2.450815 1.438690 2.466121 2.560400 3.810277 4.979451 4.278722 5.157411 3.837233 0.000000 2.450735 2.834097 2.480812 1.430695 3.839037 2.534084 3.837544 3.765368 4.314564 4.974625 1.389572 0.000000 2.518781 1.442177 2.484488 3.823666 2.890500 5.024089 5.227978 2.949872 4.336467 2.460880 3.768736 4.271371 0.000000 5.120419 3.895324 2.605527 5.376832 1.453025 6.810202 7.801090 6.401446 7.604998 2.475371 3.118469 4.502811 4.334625 0.000000 3.785174 2.457725 2.852789 4.962189 2.504301 6.266888 6.579427 4.328969 5.715350 1.439539 4.280449 5.117038 1.379122 3.800996 0.000000 3.827918 5.040095 5.288102 2.531858 6.733747 1.430376 2.465400 4.274699 3.797141 7.702810 4.376540 2.987975 6.321097 7.478279 7.492130 0.000000 4.325460 5.785312 6.644987 3.817004 8.095394 2.480106 1.431108 3.768074 2.514612 8.666150 6.259377 5.013636 6.629072 9.169795 7.990292 2.817225 0.000000 5.766712 4.307567 3.827046 6.631998 2.512575 8.066882 8.659828 6.611688 7.989313 1.427528 5.055528 6.287499 3.738731 2.859556 2.462750 9.089922 10.090816 0.000000 3.874560 5.050691 6.359402 4.402292 7.580698 3.897895 2.580799 2.519014 1.517611 7.649125 6.632729 5.831517 5.240534 8.915169 6.578830 5.046020 2.969501 8.975992 0.000000 6.334489 4.998429 3.861060 6.724419 2.469830 8.172362 9.103651 7.525691 8.796240 2.799839 4.514012 5.900845 5.115405 1.411468 4.237034 8.879803 10.493875 2.421136 10.031943 0.000000 5.570907 4.629265 3.206708 5.440447 2.649667 6.756149 7.930967 6.960240 8.003314 3.921637 3.026424 4.287415 5.412180 1.525089 5.137374 7.148076 9.203591 4.373547 9.416120 2.479345 0.000000 6.629294 5.190774 4.362788 7.281280 2.892660 8.742599 9.503551 7.640902 8.988022 2.448492 5.333779 6.680970 4.905649 2.487421 3.745636 9.615690 10.926931 1.394165 10.083567 1.419010 3.823786 0.000000 4.978420 6.294647 6.655888 3.816783 8.112013 2.471384 2.846648 5.122355 4.300737 9.034316 5.776849 4.388224 7.494840 8.876467 8.729592 1.400374 2.440167 10.435310 5.240950 10.278164 8.522821 10.999370 0.000000 5.183383 6.613482 7.247211 4.326378 8.720883 2.864025 2.467329 4.920607 3.799070 9.467749 6.597275 5.241538 7.631046 9.647212 8.952859 2.446621 1.399499 10.892841 4.368569 11.022496 9.469182 11.604129 1.423518 0.000000 2.197640 2.759993 4.195664 3.459376 5.182442 3.938251 3.433015 1.093393 2.125170 5.043947 4.921145 4.643908 2.600030 6.591526 3.913282 5.367492 4.636396 6.329681 2.673967 7.571485 7.352542 7.486539 6.182739 5.879459 0.000000 3.919007 3.444142 2.193081 3.428044 2.800322 4.655390 5.922905 5.362713 6.206968 4.214429 1.086538 2.121928 4.657020 2.826425 4.943458 4.975796 7.134031 5.229622 7.695139 4.185259 2.304148 5.224281 6.357800 7.325351 5.997860 0.000000 3.448635 3.926081 3.451809 2.192755 4.694253 2.774786 4.207340 4.654414 4.976080 5.929295 2.134333 1.093597 5.361077 5.124541 6.173064 2.663345 5.160965 7.182308 6.479911 6.521449 4.610365 7.439232 4.003147 5.091380 5.607175 2.404265 0.000000 2.746832 2.202494 3.478079 4.169492 3.982418 5.139887 5.036464 2.600329 3.910469 3.440431 4.645064 4.910644 1.092216 5.424584 2.131403 6.526346 6.359898 4.593429 4.544285 6.166156 6.487708 5.849297 7.567396 7.498425 1.894318 5.604514 5.989258 0.000000 4.667648 3.453488 3.948560 5.932606 3.484424 7.169941 7.335748 4.969170 6.327113 2.181929 5.373830 6.182362 2.151467 4.654150 1.096402 8.448269 8.713189 2.650675 6.993509 4.833148 6.071750 4.041652 9.639381 9.760626 4.347045 6.020864 7.245427 2.456904 0.000000 4.192273 5.181010 5.123742 2.769167 6.492623 2.191548 3.462914 4.934289 4.688607 7.611413 3.985189 2.658328 6.561532 7.046256 7.606283 1.093727 3.910658 8.942714 6.028758 8.452537 6.529544 9.317151 2.148661 3.428445 6.016248 4.371949 1.971209 6.933359 8.624487 0.000000 4.960749 6.398577 7.401608 4.695557 8.816563 3.469897 2.185727 4.115664 2.736468 9.251757 7.161179 5.978523 7.060236 9.968838 8.438478 3.911502 1.094288 10.661348 2.581148 11.253316 10.104541 11.586385 3.431007 2.158829 4.794682 8.085188 6.206950 6.630879 9.058926 5.004873 0.000000 6.326333 4.897874 4.676134 7.337507 3.492141 8.732188 9.184079 6.982691 8.369941 2.177606 5.986909 7.146217 4.033895 3.955152 2.656477 9.842564 10.606364 1.096119 9.210712 3.426169 5.468031 2.171449 11.152760 11.503815 6.538713 6.248475 8.090661 4.689943 2.371305 9.780792 11.088518 0.000000 4.533416 5.740879 6.997794 4.923372 8.232899 4.259248 2.902423 3.260708 2.184559 8.353885 7.202010 6.336844 5.986721 9.519421 7.318691 5.258307 2.952842 9.681839 1.106856 10.660199 9.935014 10.758981 5.275243 4.276656 3.448701 8.249112 6.912976 5.319314 7.743116 6.275265 2.380508 9.934882 0.000000 4.056445 4.984885 6.386232 4.891719 7.461172 4.672959 3.496653 2.612064 2.169950 7.323132 6.890108 6.283998 4.867227 8.853119 6.124108 5.935112 4.056364 8.571683 1.102590 9.862304 9.516578 9.763713 6.262204 5.455489 2.294910 7.973605 7.058336 4.009428 6.386333 6.855291 3.672082 8.686236 1.783992 0.000000 4.533762 5.738328 7.019162 4.929687 8.265680 4.269926 2.909163 3.257668 2.184265 8.339434 7.212802 6.337519 5.939244 9.603390 7.263163 5.275399 2.962272 9.662300 1.106934 10.728046 10.093034 10.776453 5.293652 4.291468 3.449245 8.248419 6.900187 5.230977 7.653560 6.295313 2.383338 9.882451 1.779699 1.783626 0.000000 7.263662 5.983833 4.754558 7.522173 3.457142 8.943292 9.957790 8.506756 9.741738 3.895751 5.190236 6.567293 6.189250 2.158179 5.331823 9.533135 11.321345 3.408163 11.018051 1.096571 2.611397 2.171370 10.929123 11.761989 8.605851 4.668400 7.057991 7.247640 5.906278 9.007897 12.125516 4.326788 11.618882 10.889645 11.715980 0.000000 5.160705 4.404247 3.074992 4.915050 2.909890 6.150760 7.335465 6.533077 7.485796 4.251943 2.700502 3.786307 5.339628 2.196669 5.285506 6.492623 8.561494 4.916380 8.906110 3.310128 1.103944 4.556278 7.837702 8.786873 7.001893 2.107570 4.071764 6.362381 6.277157 5.882324 9.472416 5.986337 9.325425 9.070903 9.633344 3.520922 0.000000 6.631673 5.651668 4.253427 6.507875 3.509454 7.800374 8.983622 8.002169 9.055690 4.601682 4.116285 5.340984 6.332440 2.158581 5.913740 8.136711 10.241793 4.763147 10.455326 2.518539 1.103602 3.924972 9.492582 10.474013 8.355999 3.349756 5.587997 7.412687 6.763466 7.469700 11.147459 5.827579 10.943425 10.533026 11.159829 2.188720 1.780849 0.000000 5.690221 4.882164 3.445841 5.377901 3.134693 6.626659 7.884088 7.122268 8.085269 4.456633 2.937014 4.093098 5.787300 2.204165 5.613224 6.881855 9.105508 4.971457 9.543865 3.134615 1.107126 4.446088 8.240208 9.268358 7.610209 1.972020 4.240207 6.846712 6.577386 6.174336 10.052607 6.058769 10.114046 9.723196 10.121753 3.205411 1.787104 1.773423 0.000000 7.703640 6.257076 5.457432 8.375405 3.987442 9.836650 10.584892 8.676606 10.035576 3.449142 6.405993 7.762513 5.875051 3.468967 4.632951 10.705819 12.010390 2.172280 11.091417 2.184636 4.662182 1.095111 12.091231 12.697868 8.465788 6.236809 8.496996 6.761635 4.740059 10.391006 12.655259 2.522442 11.770872 10.723533 11.782264 2.496930 5.447567 4.559463 5.264299 0.000000 5.950909 7.203259 7.420179 4.696524 8.844815 3.460157 3.942204 6.191682 5.396283 9.858620 6.401770 5.031098 8.460785 9.486678 9.653230 2.166382 3.432049 11.236071 6.308444 10.895082 8.982598 11.708620 1.095558 2.187362 7.260767 6.839985 4.437601 8.594010 10.596166 2.468471 4.334346 12.004132 6.293997 7.343209 6.314790 11.469622 8.286205 9.900765 8.626441 12.792374 0.000000 6.252428 7.691680 8.342708 5.421927 9.816281 3.959564 3.459937 5.894425 4.682265 10.553295 7.677488 6.312741 8.672921 10.735704 10.007903 3.437564 2.169519 11.979323 4.995471 12.114086 10.526899 12.699201 2.188363 1.095550 6.799696 8.379154 6.099627 8.485632 10.790069 4.327353 2.490065 12.576090 4.767776 6.098030 4.782118 12.844775 9.827796 11.519588 10.308601 13.792848 2.519467 0.000000 C24H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:21,19,24,23,22,20,18,17,16,15,13,12,11,8,14,9,10,7,6,4,2,3,1,5/CRV: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:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s6;s1;s7s8;s5;s3;s4s11;s2;s5;s10s13;s6;s7;s10;s9;s14;s14;s18s20;s16;s17s23;s8;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6145014 0.1301564 0.1079766 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= 16290 NPrTT= 83994 LenC2= 13873 LenP2D= 44086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.56D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.827835371761 -923.956948864952 -0.129113493192 -924.123854924116 -0.166906059163 -924.120499467814 0.003355456302 -924.139539386305 -0.019039918491 -924.140724233290 -0.001184846985 -924.140782683313 -0.000058450023 -924.140794007888 -0.000011324575 -924.141140007208 -0.000345999320 -924.141140252915 -0.000000245706 -924.141140441383 -0.000000188468 -924.141140775226 -0.000000333844 -924.141140796792 -0.000000021566 -924.141140797997 -0.000000001205 -924.141140798118 -0.000000000121 -924.141140798141 -0.000000000023 -924.141140798 16 9.192376775569e+02 -5.732563013640e+03 2.094897979143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271975. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.71D+03 2.74D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.88D+02 2.06D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.45D+00 8.30D-02. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 5.56D-04 1.64D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 8.43D-08 1.87D-05. 17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.22D-11 2.12D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 7.46D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.218 -13.865 282.753 2.226 0.804 107.478 1010.057 -37.210 640.697 8.103 5.387 172.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4862.800S 2018-03-15T08:28:56.000+01:00 -9.92086 -9.91997 -9.91978 -9.91800 -9.91780 -9.91706 -9.91634 -9.91510 -9.91471 -9.91433 -9.90699 -9.90670 -9.90548 -9.90469 -9.90414 -9.90376 -9.90287 -9.90252 -9.90211 -9.90154 -9.90083 -9.90062 -9.89397 -9.89388 -0.80701 -0.79257 -0.76843 -0.74167 -0.73775 -0.71406 -0.69539 -0.68773 -0.66606 -0.65963 -0.65415 -0.62259 -0.61448 -0.57497 -0.56824 -0.55638 -0.54357 -0.53481 -0.51917 -0.48491 -0.47194 -0.46822 -0.45347 -0.43872 -0.43136 -0.42021 -0.41425 -0.39841 -0.39267 -0.38567 -0.38040 -0.37796 -0.37581 -0.36822 -0.36495 -0.35982 -0.35367 -0.35011 -0.34651 -0.33862 -0.33638 -0.33475 -0.32859 -0.31474 -0.31370 -0.29975 -0.29612 -0.28502 -0.27926 -0.27514 -0.27361 -0.25188 -0.23932 -0.22532 -0.20914 -0.19283 -0.18070 -0.07578 -0.07124 -0.05465 -0.03597 -0.01998 -0.00184 0.03446 0.03878 0.08131 0.08540 0.08739 0.09271 0.09887 0.10426 0.11531 0.11743 0.12470 0.12989 0.13234 0.13979 0.14212 0.14624 0.14794 0.15131 0.15632 0.16282 0.16728 0.17004 0.18065 0.18581 0.19100 0.20501 0.21029 0.21458 0.21650 0.22075 0.22828 0.23336 0.23922 0.24068 0.24355 0.24739 0.25149 0.25839 0.26584 0.27172 0.27610 0.27821 0.28571 0.29214 0.29289 0.29858 0.30222 0.31138 0.31757 0.32154 0.32497 0.32595 0.33077 0.33299 0.33812 0.34287 0.34639 0.34999 0.35397 0.36290 0.36684 0.36787 0.37288 0.37388 0.37531 0.37780 0.38444 0.38692 0.39565 0.40038 0.40602 0.40726 0.41124 0.41427 0.41539 0.41897 0.42409 0.42802 0.43117 0.43893 0.44793 0.45406 0.46445 0.46799 0.47221 0.48413 0.49588 0.49937 0.50205 0.50791 0.51992 0.52961 0.54743 0.55077 0.55400 0.57514 0.58136 0.58661 0.59343 0.60511 0.61116 0.62013 0.63044 0.63576 0.63902 0.64475 0.64657 0.66071 0.66907 0.68172 0.68938 0.69898 0.72192 0.74858 0.77218 0.78897 0.79749 0.83240 0.85813 0.86659 0.87070 0.89172 0.90020 0.92152 0.93789 0.95311 0.95793 0.96366 0.97079 0.97813 0.98737 1.00225 1.00669 1.01234 1.02109 1.03385 1.06756 1.07603 1.08056 1.08412 1.10524 1.12540 1.13417 1.14266 1.15726 1.17656 1.18926 1.19120 1.20853 1.22094 1.23803 1.24130 1.24932 1.26949 1.29015 1.29741 1.33276 1.34115 1.38160 1.39211 1.41679 1.44681 1.46655 1.52839 1.54299 22.25482 22.42402 22.48378 22.51643 22.53367 22.57743 22.58753 22.60979 22.61829 22.63030 22.63587 22.65287 22.67118 22.69114 22.69819 22.71166 22.75754 22.76175 22.77344 22.78791 22.78974 22.79715 22.82559 22.84075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H 0.221651 0.173299 0.239427 0.285661 0.076556 0.149747 0.280159 -0.731973 0.350127 0.450898 -0.419293 -0.501980 -0.393764 0.337618 -0.529023 -0.361831 -0.396466 -0.461116 -0.865652 -0.422735 -0.874393 -0.263103 -0.268849 -0.269729 0.219175 0.242878 0.220750 0.222220 0.234443 0.224727 0.250644 0.244661 0.232091 0.245654 0.231924 0.225488 0.250684 0.236434 0.227370 0.229838 0.227849 0.227934 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 0.221651 0.173299 0.239427 0.285661 0.076556 0.149747 0.280159 -0.512798 0.350127 0.450898 -0.176415 -0.281230 -0.171544 0.337618 -0.294580 -0.137103 -0.145822 -0.216455 -0.155984 -0.197247 -0.159905 -0.033264 -0.041000 -0.041795 0.00000 1.02787805e-01 -2.28825252e-02 5.24646775e-02 5.22217634e+02 -1.38646868e+01 2.82752836e+02 2.22625734e+00 8.04095233e-01 1.07477778e+02 -4.5796 -0.0008 -0.0006 -0.0005 3.2825 6.5446 31.9023 39.0171 65.8092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8389 38.9930 65.8002 103.3299 133.2148 143.0354 180.6796 193.8172 211.5328 232.5700 239.2852 264.9724 295.9536 300.5770 316.4566 348.0359 358.4811 412.4960 433.3152 443.7425 471.5247 478.2391 501.1686 506.2614 516.0735 524.5182 545.1285 551.3884 557.3618 574.7350 592.0371 615.8405 641.9679 666.8168 702.8558 738.6253 754.3538 765.9353 771.3750 775.7875 783.4858 794.3228 833.9255 841.4100 852.2243 866.6795 888.1168 900.1518 909.2042 914.9991 956.1527 962.1478 968.6292 971.9550 986.0376 990.1125 997.8029 1023.5752 1035.7267 1043.0613 1049.6408 1050.7628 1071.0351 1102.8101 1130.1177 1156.3491 1175.9191 1179.7094 1187.8070 1227.1049 1238.9814 1252.1218 1262.3180 1270.3980 1280.2972 1282.9825 1322.4941 1358.7879 1374.5295 1383.1109 1396.5345 1400.1992 1400.6501 1410.3983 1418.0818 1423.6385 1437.6182 1450.5132 1471.3433 1477.6282 1484.2781 1485.4024 1494.0972 1511.5331 1532.0972 1539.4669 1576.2994 1596.2225 1608.1420 1616.8558 1622.6878 1627.4846 2971.0845 2971.3584 3045.0580 3054.7514 3082.0982 3084.3857 3120.2570 3125.6771 3127.2588 3129.3447 3140.0322 3148.1028 3150.2615 3157.5761 3158.5061 3168.3547 3175.0429 3237.7808 3.6681 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