Gaussian 09 GINC-KIMIK2026 CBGUSER 000136808 EM64L-G09RevD.01 10-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 168.14979999999997 0 1 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18365.inp" -scrdir="/scratch/" chk=000136808.chk nprocshared=4 mem=7GB #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 000136808 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 2 6 7 3 15 16 4 17 18 5 19 20 6 21 22 8 9 11 10 23 10 12 24 13 25 14 26 14 27 28 1.5185 1.4125 1.429 1.5277 1.0961 1.0973 1.5189 1.0976 1.0958 1.5239 1.0973 1.0956 1.5095 1.0967 1.0974 1.3987 1.4185 1.4152 1.3913 1.0876 1.3988 1.4052 1.0883 1.3969 1.0875 1.392 1.0886 1.3874 1.0862 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 6 6 21 1 1 5 1 1 9 6 6 10 7 7 10 8 8 9 7 7 13 9 9 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 5 8 8 9 11 11 10 23 23 10 12 12 9 24 24 13 25 25 14 26 26 14 27 27 13 28 28 119.6715 120.3947 119.8846 114.6114 110.0082 107.8901 107.1639 108.9682 108.0227 110.5547 109.8043 109.6019 109.5731 110.2958 106.9413 109.739 109.7768 110.2762 110.1496 109.697 107.1682 113.2605 108.5318 109.4331 109.8823 108.0655 107.5129 122.2615 119.6845 118.0113 119.0144 123.792 117.1931 120.6944 120.2911 119.0143 119.8838 120.2901 119.8259 120.7845 118.5288 120.6856 121.8814 120.9541 117.1638 120.9831 120.5271 118.4896 119.9734 119.9349 120.0917 119.6754 120.1235 120.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 2 2 7 7 2 2 6 6 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 1 1 5 5 1 1 11 11 1 1 9 9 6 6 23 23 7 7 12 12 7 7 10 10 7 7 25 25 9 9 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 3 15 16 5 8 5 8 9 11 9 11 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 1 8 1 8 1 8 10 23 10 23 10 12 10 12 13 25 13 25 9 24 9 24 8 24 8 24 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 15.5162 136.3295 -106.0548 -167.0369 -46.2236 71.3921 -2.155 -179.7304 -179.6151 2.8096 -179.7546 -0.0007 -2.3131 177.4407 -45.7001 75.318 -167.488 -168.0689 -47.0508 70.1432 75.2794 -163.7024 -46.5085 62.6728 -58.521 -176.3762 -58.4825 -179.6763 62.4685 -175.949 62.8572 -54.998 -48.932 -171.2429 71.7041 72.0372 -50.2737 -167.3267 -170.2318 67.4572 -49.5957 19.3052 -163.0808 140.8612 -41.5248 -102.1028 75.5112 -1.6005 178.551 -179.2781 0.8733 0.612 -179.5462 -179.1581 0.6838 179.675 -0.6276 -0.567 179.1304 -0.1189 -179.7458 179.7316 0.1047 0.6065 -179.7747 -179.2361 0.3827 -0.3567 179.8181 179.4852 -0.34 0.106 -179.9473 -179.6023 0.3444 -0.1248 -179.9035 179.7038 -0.0749 0.2503 -179.9712 -179.6963 0.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5990 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.15D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00743 0.01013 0.01219 0.01550 0.01844 0.01906 0.01964 0.02017 0.02064 0.02104 0.02126 0.02141 0.02166 0.02186 0.02194 0.02227 0.02738 0.03117 0.04059 0.04417 0.05013 0.05363 0.05778 0.06074 0.07191 0.07833 0.08049 0.09384 0.09525 0.09592 0.11627 0.12180 0.12986 0.16000 0.16000 0.16004 0.16024 0.16102 0.18508 0.19202 0.22002 0.22464 0.23029 0.24370 0.24438 0.24924 0.25163 0.28773 0.28915 0.29284 0.30398 0.31166 0.33955 0.33967 0.33993 0.34024 0.34040 0.34125 0.34174 0.34192 0.34970 0.35009 0.35105 0.35209 0.35285 0.35320 0.37177 0.39356 0.39608 0.40876 0.42617 0.44779 0.45002 0.45636 0.45815 0.47050 0.49446 RFO step: Lambda=-8.40415275D-07. 1 2 0.00127134 0.00000095 0.00000073 0.00000013 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 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 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 2.88932 2.65899 2.73887 2.91944 2.09263 2.09977 2.91381 2.09534 2.09103 2.91435 2.09494 2.09096 2.88606 2.09308 2.09971 2.71292 2.74148 2.71535 2.62796 2.07416 2.70857 2.70848 2.07233 2.64216 2.06841 2.63851 2.07313 2.70095 2.07112 2.07044 2.11233 2.08537 2.08541 1.98575 1.91507 1.90077 1.90350 1.90671 1.84691 1.93400 1.91324 1.91101 1.90040 1.93659 1.86731 1.91030 1.90886 1.93425 1.91777 1.92087 1.87146 1.97351 1.92897 1.90176 1.90506 1.90196 1.84820 2.13359 2.09152 2.05807 2.09210 2.13674 2.05434 2.12390 2.06590 2.09338 2.07616 2.08943 2.11758 2.09696 2.10674 2.07943 2.11913 2.08702 2.07701 2.11222 2.06941 2.10155 2.10317 2.09249 2.08752 2.08803 2.10218 2.09297 0.23464 2.37242 -1.89667 -2.92053 -0.78275 1.23135 0.00821 -3.13128 -3.11981 0.02389 3.12864 -0.01796 -0.02631 3.11027 -0.78385 1.31412 -2.92563 -2.92799 -0.83002 1.21343 1.34417 -2.84105 -0.79761 1.09548 -1.00637 -3.06598 -1.01013 -3.11197 1.11160 -3.06085 1.12049 -0.93912 -0.84267 -2.98417 1.27506 1.25372 -0.88778 -2.91173 -2.97245 1.16923 -0.85472 0.30649 -2.83717 2.46123 -0.68242 -1.81113 1.32840 -0.00506 3.13989 3.13854 0.00031 0.00990 -3.13615 -3.12692 0.01022 3.13945 -0.00913 -0.00705 3.12755 -0.01167 3.14103 3.12651 -0.00397 0.00894 3.13960 -3.12812 0.00253 -0.00581 3.13776 3.13122 -0.00840 -0.00075 3.14028 -3.13539 0.00564 -0.00215 -3.14150 3.13744 -0.00192 0.00550 -3.13832 -3.13553 0.00383 0.00001 0.00017 0.00015 -0.00006 -0.00002 -0.00011 0.00001 -0.00005 -0.00006 -0.00004 -0.00005 -0.00007 -0.00003 -0.00004 -0.00011 0.00012 -0.00032 0.00005 0.00007 -0.00007 0.00006 0.00005 -0.00003 0.00010 -0.00006 0.00007 -0.00004 -0.00001 -0.00005 -0.00003 -0.00009 0.00012 -0.00003 0.00007 -0.00001 -0.00002 -0.00006 -0.00002 0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00008 0.00001 0.00007 0.00013 0.00010 -0.00024 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00009 -0.00002 -0.00001 0.00007 -0.00005 -0.00001 0.00006 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00010 0.00003 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00008 -0.00010 0.00002 -0.00011 0.00000 0.00006 0.00000 0.00000 -0.00008 0.00001 -0.00008 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 0.00008 0.00004 0.00003 -0.00008 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00005 0.00003 -0.00006 0.00007 0.00000 -0.00003 0.00009 -0.00007 0.00003 0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00014 0.00014 0.00001 -0.00001 0.00000 -0.00001 0.00015 -0.00014 -0.00001 -0.00011 0.00012 0.00001 -0.00014 0.00013 0.00000 0.00010 -0.00010 -0.00001 0.00009 -0.00009 -0.00018 -0.00018 -0.00024 -0.00015 -0.00015 -0.00021 0.00019 0.00015 0.00015 0.00012 -0.00013 -0.00010 -0.00010 -0.00007 0.00005 -0.00001 0.00002 0.00009 0.00003 0.00006 0.00014 0.00008 0.00011 0.00009 0.00014 0.00012 0.00013 0.00018 0.00016 0.00014 0.00019 0.00017 -0.00005 -0.00002 0.00002 -0.00010 -0.00007 -0.00003 -0.00004 -0.00001 0.00003 -0.00006 -0.00002 -0.00003 0.00000 -0.00008 -0.00005 -0.00007 -0.00004 -0.00010 -0.00007 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00008 0.00042 0.00040 -0.00019 -0.00005 -0.00032 0.00001 -0.00013 -0.00016 -0.00017 -0.00013 -0.00019 -0.00010 -0.00010 -0.00030 0.00034 -0.00084 0.00014 0.00011 -0.00018 0.00015 0.00012 -0.00008 0.00020 -0.00016 0.00015 -0.00012 0.00004 -0.00012 -0.00008 -0.00022 0.00038 -0.00015 0.00027 -0.00023 0.00012 -0.00066 0.00005 0.00047 -0.00002 0.00003 0.00037 0.00003 -0.00020 -0.00021 -0.00005 0.00007 -0.00028 0.00000 0.00036 -0.00011 -0.00016 -0.00055 0.00027 0.00010 0.00002 0.00037 0.00005 0.00012 -0.00017 -0.00010 0.00005 0.00005 -0.00026 -0.00013 0.00039 0.00046 0.00040 -0.00086 -0.00007 0.00018 -0.00010 -0.00017 0.00019 -0.00002 -0.00033 0.00044 -0.00011 0.00002 0.00040 -0.00042 0.00004 0.00037 -0.00041 -0.00185 -0.00269 -0.00219 -0.00101 -0.00184 -0.00134 0.00166 0.00084 0.00081 -0.00001 -0.00053 -0.00112 0.00030 -0.00029 0.00091 0.00096 0.00093 0.00151 0.00156 0.00153 0.00129 0.00133 0.00130 0.00029 0.00028 0.00053 0.00025 0.00023 0.00049 0.00061 0.00059 0.00085 -0.00057 -0.00017 -0.00046 -0.00051 -0.00011 -0.00040 -0.00042 -0.00002 -0.00031 -0.00039 0.00042 -0.00114 -0.00034 -0.00063 0.00017 -0.00010 -0.00073 -0.00089 -0.00151 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-0.00243 -0.00115 -0.00199 -0.00156 0.00184 0.00099 0.00096 0.00011 -0.00066 -0.00122 0.00020 -0.00036 0.00096 0.00095 0.00095 0.00160 0.00159 0.00159 0.00143 0.00141 0.00141 0.00038 0.00041 0.00065 0.00038 0.00041 0.00065 0.00075 0.00078 0.00102 -0.00062 -0.00019 -0.00044 -0.00061 -0.00018 -0.00043 -0.00046 -0.00003 -0.00028 -0.00044 0.00039 -0.00117 -0.00034 -0.00071 0.00012 -0.00018 -0.00077 -0.00099 -0.00159 -0.00045 -0.00056 0.00008 -0.00002 0.00069 0.00022 0.00014 -0.00033 -0.00009 -0.00054 0.00052 0.00006 0.00040 0.00085 0.00050 0.00096 0.00001 0.00010 -0.00009 0.00000 -0.00024 -0.00043 0.00023 0.00004 -0.00011 0.00016 -0.00020 0.00007 0.00023 -0.00005 0.00041 0.00014 2.88936 2.65931 2.73930 2.91923 2.09259 2.09947 2.91384 2.09520 2.09086 2.91417 2.09479 2.09075 2.88594 2.09298 2.09942 2.71334 2.74055 2.71551 2.62795 2.07398 2.70878 2.70860 2.07226 2.64229 2.06826 2.63857 2.07302 2.70104 2.07099 2.07034 2.11216 2.08573 2.08524 1.98596 1.91482 1.90097 1.90288 1.90679 1.84730 1.93400 1.91325 1.91141 1.90039 1.93639 1.86711 1.91021 1.90891 1.93396 1.91776 1.92129 1.87138 1.97329 1.92849 1.90202 1.90513 1.90207 1.84850 2.13367 2.09165 2.05786 2.09202 2.13675 2.05441 2.12364 2.06563 2.09392 2.07663 2.08982 2.11672 2.09688 2.10707 2.07919 2.11894 2.08710 2.07712 2.11190 2.06970 2.10158 2.10318 2.09300 2.08700 2.08806 2.10265 2.09247 0.23261 2.36955 -1.89910 -2.92168 -0.78474 1.22980 0.01006 -3.13029 -3.11884 0.02400 3.12798 -0.01919 -0.02611 3.10991 -0.78289 1.31506 -2.92468 -2.92639 -0.82843 1.21501 1.34559 -2.83964 -0.79620 1.09586 -1.00595 -3.06532 -1.00975 -3.11156 1.11225 -3.06010 1.12127 -0.93810 -0.84329 -2.98436 1.27462 1.25311 -0.88795 -2.91216 -2.97291 1.16921 -0.85500 0.30604 -2.83678 2.46006 -0.68276 -1.81184 1.32852 -0.00524 3.13912 3.13755 -0.00128 0.00945 -3.13671 -3.12683 0.01020 3.14014 -0.00891 -0.00691 3.12722 -0.01176 3.14049 3.12703 -0.00391 0.00934 3.14045 -3.12762 0.00349 -0.00579 3.13786 3.13113 -0.00840 -0.00099 3.13985 -3.13517 0.00567 -0.00226 -3.14134 3.13723 -0.00184 0.00573 -3.13837 -3.13512 0.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000051 0.006860 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043091e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 2 6 7 3 15 16 4 17 18 5 19 20 6 21 22 8 9 11 10 23 10 12 24 13 25 14 26 14 27 28 1.529 1.4071 1.4493 1.5449 1.1074 1.1112 1.5419 1.1088 1.1065 1.5422 1.1086 1.1065 1.5272 1.1076 1.1111 1.4356 1.4507 1.4369 1.3907 1.0976 1.4333 1.4333 1.0966 1.3982 1.0946 1.3962 1.0971 1.4293 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 6 6 21 1 1 5 1 1 9 6 6 10 7 7 10 8 8 9 7 7 13 9 9 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 5 8 8 9 11 11 10 23 23 10 12 12 9 24 24 13 25 25 14 26 26 14 27 27 13 28 28 121.0278 119.4826 119.4851 113.7748 109.7257 108.906 109.0624 109.2463 105.82 110.8102 109.6203 109.4928 108.8851 110.9584 106.9888 109.452 109.3695 110.8246 109.8801 110.0578 107.2268 113.074 110.5219 108.9626 109.1517 108.9744 105.8938 122.2457 119.8354 117.9188 119.8682 122.4262 117.705 121.6904 118.3673 119.9421 118.9552 119.7157 121.3287 120.1472 120.7071 119.1427 121.417 119.5777 119.0041 121.0214 118.5685 120.41 120.5028 119.891 119.6062 119.6354 120.4461 119.9183 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 6 7 7 7 2 2 7 7 2 2 6 6 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 1 1 5 5 1 1 11 11 1 1 9 9 6 6 23 23 7 7 12 12 7 7 10 10 7 7 25 25 9 9 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 15 16 3 15 16 5 8 5 8 9 11 9 11 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 1 8 1 8 1 8 10 23 10 23 10 12 10 12 13 25 13 25 9 24 9 24 8 24 8 24 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 13.4438 135.9294 -108.6709 -167.3339 -44.8483 70.5514 0.4706 -179.4091 -178.7517 1.3686 179.2579 -1.0292 -1.5077 178.2052 -44.9115 75.2933 -167.6261 -167.7613 -47.5564 69.5241 77.015 -162.7801 -45.6996 62.7662 -57.6606 -175.6676 -57.876 -178.3027 63.6903 -175.3738 64.1994 -53.8076 -48.2817 -170.9805 73.0554 71.8331 -50.8658 -166.8299 -170.3089 66.9922 -48.9719 17.5604 -162.5578 141.0182 -39.1 -103.77 76.1118 -0.2899 179.9026 179.8253 0.0178 0.567 -179.6882 -179.1592 0.5856 179.8774 -0.5231 -0.4039 179.1957 -0.6689 179.9678 179.1356 -0.2277 0.5123 179.8856 -179.2282 0.145 -0.3328 179.7802 179.4059 -0.4812 -0.0429 179.9247 -179.6447 0.3229 -0.1232 -179.9948 179.7618 -0.1098 0.3151 -179.8126 -179.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518494 0.000000 2.563566 1.527691 0.000000 2.905230 2.504084 1.518935 0.000000 2.559295 2.970637 2.488601 1.523945 0.000000 1.412466 2.534635 2.880151 2.533387 1.509535 0.000000 1.429025 2.558074 3.881562 4.321091 3.861871 2.459386 0.000000 2.430713 3.819112 4.269803 3.802200 2.493685 1.398747 2.817921 0.000000 2.453688 3.850828 5.006685 5.163046 4.329675 2.821286 1.418489 2.425855 0.000000 2.808832 4.327234 5.147446 4.943156 3.786408 2.424706 2.438452 1.391348 1.398821 0.000000 2.508919 2.987434 4.484664 5.231611 5.066851 3.779807 1.415242 4.231367 2.418645 3.706539 0.000000 3.744468 5.007002 6.283179 6.535981 5.734294 4.226323 2.448975 3.704616 1.405216 2.426237 2.774414 0.000000 3.784729 4.384221 5.877972 6.588533 6.305537 4.916123 2.458125 5.069393 2.802294 4.200894 1.396860 2.403091 0.000000 4.265948 5.225457 6.651516 7.148132 6.585903 5.095685 2.837460 4.859888 2.434420 3.705662 2.410884 1.392048 1.387357 0.000000 2.155498 1.096080 2.126857 3.423402 3.860253 3.334322 2.769439 4.507819 4.132208 4.821871 2.788009 5.113842 4.115461 5.112160 0.000000 2.129212 1.097281 2.151188 2.862618 3.552428 3.135650 2.904731 4.352950 4.206048 4.777052 3.090952 5.258445 4.424977 5.352188 1.774721 0.000000 2.942858 2.162108 1.097576 2.151478 2.709691 3.141042 4.190057 4.422350 5.226688 5.306156 4.821191 6.487902 6.167932 6.889928 2.373024 3.048082 0.000000 3.484744 2.158209 1.095807 2.159316 3.446882 3.926516 4.701353 5.324250 5.927530 6.169708 5.074055 7.144946 6.458007 7.373505 2.520107 2.395693 1.762498 0.000000 3.139917 2.730954 2.153862 1.097299 2.162993 2.888540 4.436195 4.075248 5.280514 5.122846 5.267421 6.601002 6.588932 7.165610 3.761218 2.657873 3.060964 2.511681 0.000000 3.956806 3.459173 2.158930 1.095621 2.155992 3.464654 5.382758 4.630331 6.189965 5.866217 6.284633 7.576612 7.651369 8.216364 4.259265 3.813425 2.505860 2.468468 1.764707 0.000000 3.369312 3.895241 3.428518 2.141883 1.096737 2.146534 4.547062 2.670277 4.796856 4.025603 5.815031 6.168691 6.983886 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0.15587 -0.04126 0.24522 0.51829 0.26047 0.51640 0.25904 0.51825 0.27282 0.51976 0.26647 0.51793 0.27167 0.51997 0.26837 0.51803 0.25684 0.51618 0.25817 0.52139 0.23905 0.52060 0.24234 0.52230 0.23401 0.52047 0.23860 0.52093 0.24842 0.52122 0.24621 -0.8892 0.2135 -0.0050 0.9144 -74.0194 -75.1146 -86.9464 -0.1369 -0.2064 -0.3208 4.6741 3.5789 -8.2529 -0.1369 -0.2064 -0.3208 37.0425 -11.0886 0.3221 13.1805 -4.0193 0.3455 -3.9371 -0.0150 -0.4823 -0.1354 -2588.4756 -930.2473 -133.3484 22.7860 -7.2701 18.2185 -1.6834 -0.6084 -0.3074 -583.6642 -508.6229 -202.8569 -3.0337 2.1694 -0.2006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.528964 0.000000 2.574681 1.544902 0.000000 2.918555 2.541035 1.541924 0.000000 2.570107 3.010120 2.517884 1.542208 0.000000 1.407076 2.556453 2.900724 2.560672 1.527236 0.000000 1.449349 2.572858 3.908969 4.354511 3.890330 2.467386 0.000000 2.459838 3.872373 4.328444 3.862368 2.539015 1.435613 2.834877 0.000000 2.509873 3.905675 5.073326 5.234375 4.390196 2.864760 1.450730 2.447533 0.000000 2.866447 4.395358 5.218179 5.010979 3.836222 2.468296 2.484419 1.390655 1.433314 0.000000 2.529565 2.974762 4.491929 5.254807 5.098674 3.797757 1.436901 4.270663 2.471356 3.780616 0.000000 3.817020 5.066668 6.361839 6.627642 5.823391 4.297905 2.494043 3.763799 1.433265 2.498981 2.829399 0.000000 3.807928 4.372658 5.886768 6.615594 6.343123 4.939717 2.472660 5.109648 2.841668 4.274885 1.398173 2.442520 0.000000 4.321823 5.260028 6.705734 7.216811 6.656390 5.148547 2.872657 4.910444 2.463000 3.776150 2.454875 1.396237 1.429281 0.000000 2.169545 1.107371 2.174964 3.485027 3.914512 3.354530 2.767162 4.552168 4.163865 4.875376 2.745850 5.140285 4.068869 5.112036 0.000000 2.161792 1.111153 2.180157 2.923186 3.623894 3.194502 2.930128 4.438877 4.276717 4.872621 3.065565 5.324587 4.397951 5.382372 1.769695 0.000000 2.953950 2.183247 1.108804 2.171113 2.724351 3.145364 4.217571 4.464632 5.286484 5.363053 4.837698 6.563125 6.185525 6.946433 2.429852 3.082005 0.000000 3.507232 2.179907 1.106528 2.196019 3.490950 3.962308 4.736941 5.397200 6.003447 6.253623 5.080065 7.227851 6.462663 7.428414 2.568851 2.420808 1.780682 0.000000 3.139371 2.758160 2.177236 1.108593 2.184067 2.913187 4.452308 4.127784 5.335580 5.179898 5.270479 6.673647 6.594394 7.213412 3.809727 2.710339 3.087707 2.556492 0.000000 3.984724 3.507783 2.194293 1.106487 2.184770 3.505029 5.430600 4.703126 6.275117 5.944902 6.321082 7.683529 7.691743 8.299706 4.339221 3.878256 2.543949 2.511809 1.783211 0.000000 3.379885 3.951561 3.484536 2.191541 1.107609 2.160825 4.566757 2.685476 4.835553 4.041897 5.846044 6.239267 7.017741 7.192618 4.927932 4.387397 3.777786 4.351383 2.474324 2.578673 0.000000 3.175100 3.563837 2.858011 2.174084 1.111117 2.161142 4.435940 2.937772 4.861762 4.226625 5.639616 6.270446 6.859586 7.135855 4.264295 4.374586 2.617198 3.824348 3.086096 2.441637 1.770717 0.000000 3.441021 4.737177 4.922290 4.182589 2.699593 2.182435 3.932283 1.097596 3.444554 2.159246 5.368153 4.654729 6.182174 5.888723 5.477289 5.308896 4.994042 5.985892 4.481338 4.834299 2.475309 2.927729 0.000000 3.963067 5.491975 6.280293 5.981913 4.705556 3.464217 3.476729 2.166572 2.188124 1.096629 4.656458 2.725638 4.909078 4.116924 5.950686 5.949166 6.383665 7.327794 6.136752 6.863239 4.747283 5.015437 2.498502 0.000000 2.767698 2.601086 4.101878 5.083612 5.242609 4.163946 2.194399 4.928797 3.468744 4.671731 1.094558 3.923724 2.153375 3.440391 2.152897 2.540677 4.508037 4.480630 5.079872 6.096539 6.075379 5.787027 6.009117 5.622632 0.000000 4.689083 6.036807 7.249905 7.378489 6.416550 4.925880 3.479944 4.100055 2.182112 2.715705 3.926408 1.097052 3.443225 2.168799 6.165408 6.320989 7.410715 8.167622 7.431656 8.402645 6.704109 6.812870 4.805788 2.480625 5.020764 0.000000 4.691363 4.997288 6.517047 7.379003 7.258072 5.915361 3.462819 6.180411 3.937639 5.370849 2.164120 3.431527 1.095991 2.189026 4.541176 4.909359 6.828495 6.954303 7.323814 8.436671 7.973490 7.775413 7.260391 5.987575 2.475098 4.345273 0.000000 5.417432 6.325228 7.784907 8.310534 7.734150 6.219002 3.968225 5.886986 3.457976 4.664391 3.442744 2.167998 2.192107 1.095627 6.121300 6.406977 8.011693 8.482979 8.286722 9.394742 8.241307 8.198882 6.814930 4.820896 4.336345 2.506733 2.517205 0.000000 1.4714044 0.5104531 0.3854838 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5982 LenP2D= 20699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.35D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.906048089639 -540.997710295186 -0.091662205547 -541.149610923675 -0.151900628489 -541.149757993813 -0.000147070138 -541.152598374067 -0.002840380253 -541.152984852171 -0.000386478104 -541.153009654663 -0.000024802492 -541.153014561954 -0.000004907291 -541.153051401611 -0.000036839658 -541.153051716210 -0.000000314599 -541.153051659893 0.000000056317 -541.153051822495 -0.000000162602 -541.153051831974 -0.000000009479 -541.153051832288 -0.000000000314 -541.153051832374 -0.000000000086 -541.153051832383 -0.000000000009 -541.153051832 16 5.390167729831e+02 -2.917300799755e+03 1.006456950722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49825215e-01 8.39914819e-02 -1.95549812e-03 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 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 -0.016249793 -0.003444473 -0.001866072 0.002795000 -0.000476480 0.003562824 -0.000471110 0.002190303 -0.000955714 -0.005533081 -0.001061166 0.001518216 -0.001165092 0.001302158 -0.004380703 -0.004257898 0.021300161 0.002404430 -0.007783511 0.007559955 0.000368466 0.018293926 -0.015528497 -0.000541013 0.008572701 -0.007017055 0.000082153 -0.017892327 -0.023311460 0.000828810 0.005537748 0.016572775 -0.000093466 0.022010395 0.002452259 -0.000371478 -0.016264859 0.021681986 -0.000522855 0.014592528 -0.023547131 0.000509433 0.006265482 0.006010477 0.001321088 0.001733906 0.006329045 -0.006136649 -0.001016782 -0.001521329 0.006773913 -0.002533091 0.006717447 -0.000755736 0.001107804 0.000976139 -0.006861335 -0.007493870 -0.000750296 0.000158308 -0.000603227 -0.007765215 -0.001338878 -0.004392537 -0.003060671 0.006519928 -0.004717766 -0.004654355 -0.000300492 0.005534838 -0.003296971 0.000124732 -0.005163120 0.003318038 0.000062919 -0.000280442 -0.006354174 0.000147640 0.002512367 0.006002896 -0.000282070 0.006861815 -0.000624366 0.000023602 0.023547131 0.008144424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.161645702019 -541.161689240806 -0.000043538787 -541.161688262028 0.000000978779 -541.161689642791 -0.000001380763 -541.161689718490 -0.000000075699 -541.161689723896 -0.000000005406 -541.161689726027 -0.000000002131 -541.161689726094 -0.000000000067 -541.161689726112 -0.000000000018 -541.161689726103 0.000000000009 -541.161689726 10 5.382115263794e+02 -2.897359926410e+03 9.969611935534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -9.908562 -9.908310 -9.906499 -9.905757 -9.901644 -9.900905 -9.900448 -9.898858 -9.897945 -9.896969 -9.895497 -9.895196 -9.891656 -9.891165 -0.790967 -0.754992 -0.723332 -0.695577 -0.677144 -0.647310 -0.641210 -0.571623 -0.556262 -0.544734 -0.524221 -0.491555 -0.458410 -0.444828 -0.426273 -0.407474 -0.406073 -0.379527 -0.377687 -0.369813 -0.362230 -0.355482 -0.347265 -0.336644 -0.327023 -0.322490 -0.302847 -0.295189 -0.287004 -0.274360 -0.269440 -0.263884 -0.239965 -0.210359 -0.184414 -0.062785 -0.034973 -0.000126 0.051174 0.088378 0.098556 0.107507 0.115214 0.117760 0.124991 0.133367 0.135495 0.138113 0.149251 0.156830 0.160411 0.166802 0.173282 0.189370 0.193449 0.195081 0.201147 0.213029 0.225365 0.231424 0.236080 0.245303 0.255699 0.265120 0.272880 0.274800 0.285208 0.287038 0.301328 0.310193 0.320996 0.324042 0.341142 0.344214 0.353106 0.359865 0.364768 0.374626 0.376292 0.385270 0.388460 0.391713 0.398543 0.408339 0.411990 0.414012 0.421457 0.432324 0.437885 0.449292 0.463020 0.476739 0.485675 0.491153 0.497451 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0.20323 1.17429 0.81424 0.72099 0.63712 0.85991 0.89494 0.90216 0.09339 0.14747 0.17969 1.17429 0.81427 0.72189 0.63131 0.90390 0.85347 0.90079 0.18612 0.04886 0.17725 1.17425 0.81418 0.72176 0.65668 0.86521 0.89609 0.91515 0.11440 0.16384 0.21572 1.17439 0.81385 0.75175 0.44142 0.90176 0.91881 0.76132 -0.07425 -0.20834 0.21836 1.17434 0.81374 0.74911 0.49767 0.91841 0.91203 0.77585 -0.08701 -0.15775 0.21786 1.17437 0.81401 0.74923 0.55961 0.93113 0.92462 0.76232 0.09901 0.14176 0.25646 1.17435 0.81383 0.75533 0.44125 0.92124 0.91633 0.77033 -0.15079 -0.27510 0.20696 1.17437 0.81399 0.75005 0.56320 0.93238 0.92329 0.76274 0.18309 0.12635 0.25303 1.17436 0.81399 0.75073 0.55567 0.92768 0.92932 0.76003 0.05137 0.16167 0.26024 1.17438 0.81400 0.75277 0.55204 0.91552 0.93940 0.75679 0.08218 0.18958 0.25503 1.17441 0.81411 0.75310 0.53621 0.92454 0.92625 0.75418 0.03216 0.09684 0.25003 1.17440 0.81415 0.75329 0.53346 0.93788 0.91223 0.75782 0.14985 -0.03386 0.24976 0.51367 0.26677 0.51090 0.26908 0.51345 0.28295 0.51516 0.27604 0.51312 0.28169 0.51512 0.27814 0.51357 0.26390 0.51066 0.27089 0.51676 0.25299 0.51615 0.24962 0.51908 0.24016 0.51633 0.24644 0.51652 0.25994 0.51632 0.25746 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 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 0.102509 -0.516452 -0.424201 -0.412139 -0.537266 0.300936 0.185767 -0.412527 0.426288 -0.482481 -0.385058 -0.431695 -0.261825 -0.248976 0.219561 0.220022 0.203596 0.208802 0.205183 0.206742 0.222539 0.218449 0.230247 0.234226 0.240758 0.237232 0.223542 0.226222 0.00000 -3.59118978e-01 9.70190462e-02 -4.79126395e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9128 0.2466 -0.0122 0.9456 -73.9078 -74.8437 -87.6863 -0.1697 -0.2281 -0.3683 4.9049 3.9689 -8.8737 -0.1697 -0.2281 -0.3683 36.6077 -10.0358 0.2426 13.1278 -4.4216 0.4788 -4.3765 0.4457 -0.7587 -0.1824 -2625.9586 -958.1793 -136.1631 26.6618 -7.4596 20.0121 -0.9720 0.2567 1.1707 -594.4494 -520.4566 -210.0833 -3.4105 2.5341 0.7633 0 -541.1616897 2.185E-9 1.18E-4 3.6466393,2.950762,-6.5974014,-0.1261502,-0.1696184,-0.2738205 C01 [X(C14H14)] -0.359119 0.097019 -0.0047913 @ 0.000029869 0.000220391 -0.000060006 -0.000063015 0.000025496 -0.000130294 0.000056965 0.000090329 0.000045761 -0.000027325 -0.000099370 -0.000057837 -0.000021216 -0.000084827 0.000103931 -0.000159471 -0.000005731 0.000068185 0.000339892 -0.000375617 0.000032160 -0.000037782 -0.000241328 -0.000039827 -0.000319377 0.000576546 0.000001644 0.000160837 -0.000102809 -0.000034796 -0.000152690 0.000093189 0.000008917 -0.000009834 -0.000300544 -0.000016476 0.000076299 0.000085615 -0.000009581 0.000062095 0.000026681 0.000010374 -0.000062352 -0.000056373 0.000058113 -0.000028264 -0.000064821 0.000093776 -0.000005508 0.000023130 -0.000042402 -0.000021081 -0.000076709 0.000026003 -0.000016186 -0.000019005 0.000047798 0.000061308 0.000036103 -0.000018641 -0.000006821 0.000067572 -0.000027216 0.000065124 0.000027220 -0.000085236 0.000014649 0.000070907 0.000032317 0.000005480 0.000036562 0.000024194 0.000040657 -0.000035969 -0.000004638 0.000027614 0.000072401 -0.000008373 0.000020251 -0.000058345 -0.000010642 -0.000030122 0.000069305 -0.000007208 168.14979999999997 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000136808 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4084.inp" -scrdir="/scratch/" chk=000136808-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 000136808 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000593 0.000123 0.015388 0.004073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.730747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.0255273270 168 392 168 49 49 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 28 28 28 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 0 168.14979999999997 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.528964 0.000000 2.574681 1.544903 0.000000 2.918555 2.541036 1.541923 0.000000 2.570107 3.010121 2.517884 1.542208 0.000000 1.407076 2.556453 2.900723 2.560672 1.527236 0.000000 1.449350 2.572858 3.908969 4.354511 3.890330 2.467386 0.000000 2.459838 3.872373 4.328443 3.862367 2.539015 1.435613 2.834877 0.000000 2.509873 3.905675 5.073326 5.234375 4.390196 2.864760 1.450730 2.447533 0.000000 2.866447 4.395357 5.218178 5.010978 3.836222 2.468296 2.484418 1.390655 1.433313 0.000000 2.529565 2.974761 4.491929 5.254807 5.098674 3.797756 1.436901 4.270662 2.471356 3.780616 0.000000 3.817020 5.066668 6.361839 6.627642 5.823392 4.297906 2.494043 3.763799 1.433266 2.498982 2.829399 0.000000 3.807928 4.372658 5.886768 6.615594 6.343124 4.939717 2.472660 5.109647 2.841668 4.274885 1.398174 2.442519 0.000000 4.321823 5.260028 6.705734 7.216811 6.656390 5.148548 2.872657 4.910444 2.463001 3.776150 2.454876 1.396237 1.429280 0.000000 2.169545 1.107371 2.174965 3.485027 3.914512 3.354530 2.767162 4.552168 4.163865 4.875375 2.745849 5.140285 4.068869 5.112035 0.000000 2.161792 1.111153 2.180157 2.923186 3.623895 3.194502 2.930129 4.438877 4.276717 4.872621 3.065565 5.324588 4.397952 5.382372 1.769695 0.000000 2.953950 2.183248 1.108804 2.171113 2.724351 3.145364 4.217572 4.464631 5.286483 5.363052 4.837697 6.563125 6.185526 6.946433 2.429852 3.082005 0.000000 3.507232 2.179906 1.106528 2.196019 3.490950 3.962307 4.736941 5.397199 6.003447 6.253622 5.080064 7.227850 6.462663 7.428414 2.568851 2.420807 1.780681 0.000000 3.139370 2.758161 2.177236 1.108594 2.184067 2.913186 4.452308 4.127783 5.335579 5.179897 5.270478 6.673647 6.594394 7.213411 3.809727 2.710339 3.087707 2.556492 0.000000 3.984724 3.507784 2.194292 1.106487 2.184770 3.505029 5.430600 4.703125 6.275116 5.944902 6.321081 7.683529 7.691743 8.299706 4.339222 3.878256 2.543949 2.511809 1.783212 0.000000 3.379884 3.951562 3.484536 2.191541 1.107609 2.160825 4.566757 2.685476 4.835553 4.041897 5.846044 6.239268 7.017741 7.192618 4.927932 4.387397 3.777786 4.351383 2.474324 2.578673 0.000000 3.175100 3.563837 2.858010 2.174083 1.111116 2.161142 4.435940 2.937772 4.861762 4.226625 5.639616 6.270447 6.859586 7.135855 4.264295 4.374586 2.617197 3.824347 3.086096 2.441637 1.770717 0.000000 3.441021 4.737178 4.922289 4.182588 2.699592 2.182435 3.932282 1.097597 3.444554 2.159246 5.368152 4.654730 6.182174 5.888723 5.477289 5.308896 4.994042 5.985891 4.481337 4.834298 2.475309 2.927729 0.000000 3.963066 5.491975 6.280292 5.981913 4.705557 3.464218 3.476728 2.166572 2.188124 1.096629 4.656458 2.725638 4.909077 4.116924 5.950686 5.949166 6.383665 7.327793 6.136751 6.863238 4.747283 5.015438 2.498502 0.000000 2.767698 2.601086 4.101878 5.083612 5.242610 4.163946 2.194399 4.928797 3.468744 4.671731 1.094557 3.923723 2.153375 3.440391 2.152897 2.540677 4.508037 4.480630 5.079872 6.096539 6.075379 5.787027 6.009117 5.622631 0.000000 4.689083 6.036807 7.249905 7.378489 6.416550 4.925880 3.479944 4.100055 2.182112 2.715705 3.926408 1.097052 3.443225 2.168799 6.165408 6.320989 7.410715 8.167621 7.431656 8.402645 6.704109 6.812870 4.805789 2.480624 5.020764 0.000000 4.691363 4.997288 6.517047 7.379003 7.258073 5.915361 3.462820 6.180411 3.937640 5.370849 2.164121 3.431527 1.095991 2.189027 4.541175 4.909360 6.828496 6.954303 7.323814 8.436671 7.973490 7.775413 7.260391 5.987575 2.475098 4.345274 0.000000 5.417432 6.325228 7.784907 8.310534 7.734150 6.219002 3.968224 5.886985 3.457976 4.664391 3.442744 2.167998 2.192106 1.095627 6.121299 6.406977 8.011692 8.482978 8.286722 9.394741 8.241307 8.198882 6.814930 4.820895 4.336344 2.506733 2.517206 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:14,4,13,3,12,5,11,2,10,8,9,6,7,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s6;s7;s8s9;s7;s9;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4714047 0.5104531 0.3854838 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= 6328 NPrTT= 32214 LenC2= 5982 LenP2D= 20699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.35D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.936785392854 -541.019545197695 -0.082759804841 -541.158383108319 -0.138837910624 -541.158810217455 -0.000427109136 -541.161378405995 -0.002568188540 -541.161606600632 -0.000228194637 -541.161620962338 -0.000014361706 -541.161623123811 -0.000002161473 -541.161717238067 -0.000094114256 -541.161717445528 -0.000000207461 -541.161717452451 -0.000000006923 -541.161717620821 -0.000000168370 -541.161717630781 -0.000000009959 -541.161717631289 -0.000000000508 -541.161717631336 -0.000000000048 -541.161717631360 -0.000000000023 -541.161717631 16 5.382114150660e+02 -2.897359796865e+03 9.969611368406e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191888. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.70D-15 1.15D-09 XBig12= 4.87D+02 1.32D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.70D-15 1.15D-09 XBig12= 1.07D+02 1.98D+00. 84 vectors produced by pass 2 Test12= 6.70D-15 1.15D-09 XBig12= 5.02D-01 7.94D-02. 84 vectors produced by pass 3 Test12= 6.70D-15 1.15D-09 XBig12= 1.18D-04 1.14D-03. 46 vectors produced by pass 4 Test12= 6.70D-15 1.15D-09 XBig12= 1.69D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 6.70D-15 1.15D-09 XBig12= 1.31D-12 9.03D-08. 2 vectors produced by pass 6 Test12= 6.70D-15 1.15D-09 XBig12= 8.98D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 389 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.411 -13.000 160.493 0.964 -1.425 75.152 399.030 -42.931 343.872 3.653 -5.777 123.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.500S 2017-07-10T15:38:00.000+02:00 -9.90856 -9.90831 -9.90650 -9.90576 -9.90165 -9.90091 -9.90045 -9.89886 -9.89795 -9.89697 -9.89550 -9.89520 -9.89166 -9.89117 -0.79097 -0.75499 -0.72333 -0.69558 -0.67714 -0.64731 -0.64121 -0.57162 -0.55626 -0.54474 -0.52422 -0.49156 -0.45841 -0.44483 -0.42627 -0.40747 -0.40608 -0.37953 -0.37769 -0.36981 -0.36223 -0.35548 -0.34726 -0.33664 -0.32702 -0.32249 -0.30285 -0.29519 -0.28700 -0.27436 -0.26944 -0.26388 -0.23997 -0.21036 -0.18442 -0.06279 -0.03498 -0.00013 0.05117 0.08837 0.09856 0.10751 0.11522 0.11776 0.12499 0.13337 0.13549 0.13811 0.14925 0.15683 0.16041 0.16680 0.17328 0.18937 0.19345 0.19508 0.20115 0.21303 0.22536 0.23142 0.23608 0.24530 0.25570 0.26512 0.27288 0.27480 0.28521 0.28704 0.30133 0.31019 0.32099 0.32404 0.34114 0.34421 0.35310 0.35986 0.36476 0.37463 0.37629 0.38527 0.38846 0.39171 0.39854 0.40834 0.41199 0.41401 0.42145 0.43232 0.43788 0.44929 0.46302 0.47674 0.48567 0.49115 0.49745 0.51582 0.53422 0.54621 0.56434 0.57403 0.60112 0.60731 0.61924 0.63626 0.65384 0.66953 0.69910 0.71599 0.77489 0.78966 0.82078 0.84832 0.87557 0.90156 0.93049 0.95324 0.95521 0.97440 0.98398 0.99343 1.00618 1.00993 1.03485 1.09022 1.10326 1.11215 1.12788 1.16413 1.17533 1.18664 1.19669 1.22951 1.24066 1.27456 1.29898 1.35598 1.41867 1.43926 1.44900 1.49103 22.29269 22.48577 22.54414 22.57766 22.59976 22.62256 22.64225 22.67878 22.68577 22.69536 22.71661 22.77624 22.77864 22.82927 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 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 0.102432 -0.516448 -0.424199 -0.412152 -0.537234 0.300974 0.185748 -0.412559 0.426311 -0.482484 -0.385069 -0.431700 -0.261814 -0.248979 0.219575 0.220035 0.203601 0.208805 0.205188 0.206741 0.222536 0.218440 0.230249 0.234232 0.240769 0.237237 0.223541 0.226224 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 C C C C C C C C C C C C C C 0.102432 -0.076839 -0.011794 -0.000223 -0.096257 0.300974 0.185748 -0.182310 0.426311 -0.248252 -0.144300 -0.194463 -0.038272 -0.022755 0.00000 -3.60661911e-01 -9.09226510e-02 4.66020111e-03 2.11410578e+02 -1.30004014e+01 1.60493103e+02 9.64172208e-01 -1.42532840e+00 7.51517103e+01 -10.5001 -0.0007 0.0002 0.0006 3.6709 9.1137 81.4077 97.2318 151.4074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.3632 97.2263 151.4055 210.5270 226.8215 290.0053 309.8023 383.2247 410.1569 432.5049 434.8766 488.6328 512.9287 532.7089 534.6554 607.4752 643.3326 667.7797 717.0228 752.3707 778.8482 816.8145 835.7314 842.7644 854.5787 876.5699 885.7272 911.8197 954.6123 973.5224 978.9730 981.8252 988.9018 1032.0785 1080.5536 1086.0959 1100.5831 1133.7392 1152.0765 1165.6622 1173.4437 1196.2566 1212.0128 1235.8852 1249.7035 1263.0599 1274.1026 1308.9674 1335.1586 1345.1300 1356.3675 1370.4004 1406.0104 1420.7156 1429.2972 1449.2603 1457.8260 1470.8429 1472.2788 1478.2141 1516.4520 1582.6283 1606.1265 1632.3609 2950.9572 2951.4890 2976.9386 2978.6956 3011.9668 3014.7098 3038.6991 3047.0174 3108.2826 3116.8921 3128.5954 3136.3292 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