Gaussian 09 GINC-KIMIK2073 CBGUSER 000278207 EM64L-G09RevD.01 25-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 144.1284 0 1 AuxInfo=1/0/N:12,10,8,6,7,11,5,3,4,9,2,1/CRV:10.3,11.3/rA:32CC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s2;s1;s7s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26260.inp" -scrdir="/scratch/" chk=000278207.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278207 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 2 3 4 10 5 9 6 13 14 7 15 16 8 17 18 8 19 20 11 21 22 23 24 11 12 25 26 27 28 29 30 31 32 1.5266 1.5542 1.5539 1.5427 1.5088 1.346 1.5319 1.1047 1.1075 1.5296 1.107 1.1041 1.5344 1.1096 1.1114 1.5327 1.1068 1.1058 1.5325 1.1052 1.1073 1.1051 1.1073 1.508 1.5008 1.0933 1.0952 1.0949 1.1101 1.1079 1.097 1.0979 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 1 1 1 6 6 13 1 1 1 7 7 15 2 2 2 8 8 17 3 3 3 8 8 19 4 4 4 11 11 21 5 5 5 6 6 23 2 2 11 1 1 1 25 25 26 7 7 7 9 9 28 9 9 9 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 10 4 10 10 5 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 11 21 22 21 22 22 6 23 24 23 24 24 11 12 12 25 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 110.2697 111.4225 108.6992 107.0735 110.2228 109.1423 114.7594 123.0622 122.1273 113.0535 109.5252 108.94 109.8718 108.9869 106.2286 111.5279 109.6585 109.9454 109.2151 110.3502 105.9879 112.2699 108.6343 110.9601 110.0024 109.1849 105.5718 110.4603 110.1249 109.8846 110.0497 110.1739 106.0574 109.982 110.3706 110.0889 110.2289 109.9433 106.1627 110.8456 109.9796 109.516 110.3063 109.8099 106.2776 123.3257 123.5895 113.083 111.5842 110.9017 111.3305 107.8674 107.5428 107.4237 112.6468 109.852 109.6075 108.5309 110.1518 105.8192 111.5211 110.8081 112.3604 107.6928 107.0252 107.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 5 5 1 1 1 13 13 13 14 14 14 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 4 21 21 21 22 22 22 2 2 2 12 12 12 2 2 2 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 5 9 5 9 5 9 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 11 12 11 12 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 9 28 29 9 28 29 9 28 29 7 28 29 7 28 29 30 31 32 30 31 32 49.3423 -133.2104 168.1 -14.4527 -71.5901 105.8573 -51.3218 -174.2013 70.0017 -172.7031 64.4173 -51.3796 68.6957 -54.1839 -169.9808 44.1339 -76.9714 166.8749 164.7852 43.6799 -72.4738 -75.9149 162.9798 46.8261 -177.9189 -57.6356 61.9175 61.1199 -178.5968 -59.0437 -56.207 64.0764 -176.3706 -52.0275 69.8544 -174.5165 130.4986 -107.6194 8.0096 1.2138 -179.3089 178.4765 -2.0462 55.9003 -65.8643 177.6611 178.5871 56.8225 -59.6521 -65.3967 172.8387 56.3641 -61.2702 176.8944 60.0242 60.0931 -61.7422 -178.6125 176.2208 54.3855 -62.4848 54.5539 176.8005 -66.7583 -66.545 55.7015 172.1428 178.0423 -59.7112 56.7301 -56.4143 -178.4701 64.7247 65.3947 -56.6611 -173.4663 -178.0041 59.94 -56.8651 46.6485 -74.4669 169.6661 168.5682 47.4528 -68.4143 -74.733 164.1516 48.2846 -17.6091 104.257 -140.3221 162.8642 -75.2697 40.1512 -132.2037 107.8398 -12.0357 47.3215 -72.6349 167.4895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 31188 LenC2= 6162 LenP2D= 21505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.49D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00203 0.00412 0.00562 0.00575 0.00647 0.00803 0.01396 0.01503 0.02385 0.02724 0.02996 0.03317 0.03862 0.04193 0.04327 0.04562 0.04799 0.04860 0.04982 0.05226 0.05300 0.05495 0.05572 0.05764 0.05983 0.06377 0.06773 0.06797 0.07301 0.07323 0.07682 0.07829 0.07961 0.08025 0.08326 0.08491 0.08667 0.09571 0.09653 0.10050 0.11278 0.12062 0.12196 0.14114 0.14731 0.15819 0.15932 0.15996 0.16062 0.16105 0.16238 0.16903 0.18716 0.20825 0.23137 0.26169 0.26765 0.27067 0.27989 0.28250 0.28519 0.28681 0.29040 0.29363 0.29890 0.31329 0.31609 0.32547 0.32627 0.32699 0.32842 0.32862 0.32889 0.32905 0.32984 0.33081 0.33111 0.33132 0.33158 0.33224 0.33246 0.33350 0.33810 0.34017 0.34369 0.34419 0.34572 0.36739 0.58908 RFO step: Lambda=-2.32120470D-08. 1 2 0.00087381 0.00000094 0.00000090 0.00000004 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 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 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 2.92605 2.96068 2.94115 2.94899 2.88719 2.59148 2.91762 2.09679 2.09771 2.90891 2.09728 2.09459 2.93405 2.09966 2.08427 2.91767 2.09488 2.09331 2.91054 2.09203 2.09262 2.09332 2.09587 2.88891 2.87688 2.09243 2.08770 2.08591 2.10236 2.09755 2.09423 2.09634 2.08158 1.90336 1.94632 1.92297 1.87817 1.91122 1.90108 1.99175 2.13983 2.15157 1.99515 1.89616 1.88696 1.92656 1.88997 1.86424 1.96147 1.90248 1.90332 1.89255 1.93682 1.86437 1.96666 1.90602 1.94410 1.88290 1.91293 1.84630 1.92453 1.92552 1.91471 1.91263 1.92679 1.85869 1.90642 1.93088 1.92235 1.92578 1.91393 1.86422 1.93460 1.91618 1.90394 1.93018 1.90679 1.87086 2.13986 2.18115 1.96212 1.92276 1.93584 1.96217 1.88750 1.87897 1.87387 1.98082 1.91449 1.92459 1.90040 1.89780 1.84028 1.91875 1.93566 1.99057 1.85637 1.87747 1.87922 0.87966 -2.27025 2.95139 -0.19853 -1.21851 1.91476 -0.91483 -3.07494 1.19125 -3.02868 1.09441 -0.92260 1.19056 -0.96955 -2.98655 0.76405 -1.33446 2.91928 2.85076 0.75225 -1.27719 -1.36195 2.82273 0.79329 3.06141 -1.13254 0.96573 0.96798 3.05722 -1.12769 -1.08166 1.00758 3.10585 -0.92827 1.16383 -3.08647 2.22171 -1.96938 0.06350 -0.04894 3.10351 3.08357 -0.04717 0.97557 -1.13954 3.10129 3.11927 1.00416 -1.03819 -1.12884 3.03924 0.99688 -1.08073 3.07933 1.02232 1.02351 -1.09962 3.12656 3.06605 0.94292 -1.11409 0.94921 3.08682 -1.15105 -1.15618 0.98142 3.02674 3.12460 -1.02099 1.02434 -0.95822 -3.08766 1.14035 1.16456 -0.96488 -3.02006 -3.07677 1.07697 -0.97821 0.80821 -1.32167 2.94221 2.93441 0.80454 -1.21477 -1.29999 2.85332 0.83402 -0.26811 1.86958 -2.41689 2.86387 -1.28163 0.71508 -2.37693 1.85822 -0.26683 0.77455 -1.27348 2.88465 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00007 -0.00014 0.00007 -0.00012 0.00009 0.00009 0.00011 0.00008 0.00011 0.00012 0.00009 0.00003 0.00005 0.00002 0.00018 0.00010 0.00014 0.00023 0.00014 0.00018 0.00012 0.00003 0.00007 -0.00007 -0.00008 -0.00008 -0.00012 -0.00013 -0.00013 -0.00005 -0.00006 -0.00006 0.00002 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00033 -0.00041 -0.00038 -0.00024 -0.00032 -0.00029 -0.00031 -0.00039 -0.00036 0.00031 0.00040 0.00038 0.00012 0.00022 0.00020 -0.00049 -0.00058 -0.00057 -0.00030 -0.00038 -0.00038 -0.00008 -0.00007 -0.00017 0.00019 -0.00007 -0.00002 0.00005 -0.00002 0.00002 0.00005 0.00001 0.00000 0.00012 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00004 0.00007 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00019 -0.00006 -0.00013 0.00006 -0.00016 0.00011 0.00014 -0.00005 -0.00009 0.00005 -0.00002 0.00013 0.00005 -0.00019 -0.00002 0.00010 -0.00008 0.00004 -0.00007 -0.00003 0.00003 0.00006 0.00011 -0.00001 -0.00014 -0.00007 0.00005 -0.00013 0.00010 -0.00005 0.00004 -0.00005 0.00010 0.00002 -0.00007 0.00003 -0.00001 -0.00004 0.00007 0.00005 -0.00011 0.00002 0.00004 -0.00010 0.00010 0.00009 -0.00009 -0.00001 -0.00006 0.00000 -0.00019 0.00005 0.00010 0.00010 0.00009 0.00009 -0.00001 -0.00007 -0.00009 -0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00008 0.00002 -0.00052 -0.00073 -0.00037 -0.00058 -0.00036 -0.00057 0.00023 0.00014 0.00011 0.00017 0.00008 0.00005 0.00009 0.00000 -0.00003 0.00045 0.00053 0.00051 0.00068 0.00076 0.00074 0.00058 0.00066 0.00064 -0.00067 -0.00064 -0.00064 -0.00072 -0.00069 -0.00069 -0.00076 -0.00073 -0.00073 0.00050 0.00044 0.00055 0.00071 0.00065 0.00077 0.00015 0.00049 -0.00008 0.00026 0.00004 0.00001 -0.00014 0.00009 0.00006 -0.00009 -0.00002 -0.00005 -0.00020 0.00015 0.00019 0.00012 0.00006 0.00010 0.00004 0.00004 0.00008 0.00002 -0.00008 -0.00007 0.00000 -0.00016 -0.00015 -0.00008 -0.00010 -0.00009 -0.00002 -0.00014 -0.00006 -0.00015 -0.00007 0.00000 -0.00008 0.00005 0.00012 0.00004 -0.00065 -0.00069 -0.00072 -0.00073 -0.00077 -0.00080 -0.00067 -0.00071 -0.00074 0.00045 0.00058 0.00048 0.00015 0.00028 0.00018 -0.00275 -0.00269 -0.00268 -0.00244 -0.00238 -0.00237 2.92597 2.96061 2.94098 2.94918 2.88712 2.59146 2.91767 2.09677 2.09773 2.90896 2.09729 2.09459 2.93417 2.09967 2.08425 2.91771 2.09484 2.09330 2.91056 2.09201 2.09259 2.09330 2.09586 2.88895 2.87695 2.09243 2.08766 2.08588 2.10235 2.09756 2.09419 2.09637 2.08156 1.90355 1.94626 1.92284 1.87823 1.91106 1.90119 1.99189 2.13978 2.15148 1.99521 1.89614 1.88709 1.92661 1.88978 1.86421 1.96157 1.90240 1.90336 1.89248 1.93679 1.86441 1.96672 1.90613 1.94410 1.88276 1.91286 1.84634 1.92440 1.92562 1.91466 1.91267 1.92674 1.85879 1.90644 1.93081 1.92237 1.92577 1.91389 1.86429 1.93464 1.91607 1.90396 1.93022 1.90669 1.87096 2.13996 2.18107 1.96211 1.92270 1.93584 1.96198 1.88755 1.87907 1.87397 1.98091 1.91458 1.92458 1.90033 1.89771 1.84026 1.91875 1.93566 1.99051 1.85632 1.87755 1.87924 0.87914 -2.27098 2.95102 -0.19911 -1.21887 1.91419 -0.91460 -3.07480 1.19136 -3.02851 1.09448 -0.92255 1.19065 -0.96955 -2.98657 0.76451 -1.33393 2.91980 2.85144 0.75301 -1.27645 -1.36137 2.82339 0.79392 3.06074 -1.13317 0.96510 0.96726 3.05653 -1.12838 -1.08242 1.00685 3.10512 -0.92777 1.16426 -3.08592 2.22242 -1.96873 0.06427 -0.04878 3.10400 3.08349 -0.04691 0.97562 -1.13953 3.10116 3.11937 1.00423 -1.03828 -1.12885 3.03919 0.99669 -1.08059 3.07951 1.02244 1.02358 -1.09951 3.12660 3.06609 0.94300 -1.11407 0.94913 3.08675 -1.15105 -1.15634 0.98127 3.02666 3.12450 -1.02108 1.02431 -0.95836 -3.08772 1.14020 1.16449 -0.96488 -3.02014 -3.07673 1.07710 -0.97817 0.80755 -1.32236 2.94149 2.93368 0.80377 -1.21557 -1.30066 2.85261 0.83327 -0.26765 1.87016 -2.41642 2.86402 -1.28135 0.71526 -2.37968 1.85553 -0.26951 0.77211 -1.27587 2.88228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004742 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.797608e-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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 2 3 4 10 5 9 6 13 14 7 15 16 8 17 18 8 19 20 11 21 22 23 24 11 12 25 26 27 28 29 30 31 32 1.5484 1.5667 1.5564 1.5605 1.5278 1.3714 1.5439 1.1096 1.1101 1.5393 1.1098 1.1084 1.5526 1.1111 1.1029 1.544 1.1086 1.1077 1.5402 1.1071 1.1074 1.1077 1.1091 1.5287 1.5224 1.1073 1.1048 1.1038 1.1125 1.11 1.1082 1.1093 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 1 1 1 6 6 13 1 1 1 7 7 15 2 2 2 8 8 17 3 3 3 8 8 19 4 4 4 11 11 21 5 5 5 6 6 23 2 2 11 1 1 1 25 25 26 7 7 7 9 9 28 9 9 9 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 10 4 10 10 5 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 11 21 22 21 22 22 6 23 24 23 24 24 11 12 12 25 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 109.0547 111.5161 110.1778 107.6114 109.5047 108.9236 114.1189 122.6032 123.276 114.3139 108.642 108.1151 110.3836 108.2873 106.8128 112.3838 109.0041 109.0522 108.4354 110.9716 106.8207 112.6811 109.2071 111.3888 107.8821 109.603 105.785 110.2673 110.3241 109.7048 109.5855 110.3967 106.4953 109.2299 110.6314 110.1423 110.3391 109.6601 106.812 110.8443 109.7889 109.0875 110.5911 109.2508 107.1926 122.6052 124.9709 112.4214 110.1662 110.9153 112.4239 108.1457 107.6568 107.3651 113.4928 109.6922 110.2708 108.8849 108.7362 105.4401 109.9361 110.9049 114.0511 106.3624 107.571 107.6716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 5 5 1 1 1 13 13 13 14 14 14 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 4 21 21 21 22 22 22 2 2 2 12 12 12 2 2 2 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 5 9 5 9 5 9 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 11 12 11 12 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 9 28 29 9 28 29 9 28 29 7 28 29 7 28 29 30 31 32 30 31 50.4007 -130.076 169.1019 -11.3748 -69.8156 109.7076 -52.4161 -176.181 68.2534 -173.5303 62.7048 -52.8608 68.2138 -55.5511 -171.1167 43.777 -76.4587 167.2627 163.3365 43.1008 -73.1778 -78.0338 161.7305 45.4519 175.4057 -64.8896 55.3324 55.4611 175.1658 -64.6121 -61.9747 57.73 177.952 -53.1859 66.6823 -176.8419 127.2945 -112.8373 3.6385 -2.8038 177.8178 176.6757 -2.7026 55.8961 -65.2908 177.6909 178.7212 57.5343 -59.484 -64.6777 174.1354 57.1171 -61.9214 176.4323 58.5744 58.6428 -63.0035 179.1386 175.6717 54.0254 -63.8325 54.3859 176.8615 -65.9502 -66.2445 56.2311 173.4194 179.0262 -58.4982 58.6901 -54.9019 -176.9098 65.337 66.7242 -55.2836 -173.0369 -176.2861 61.7061 -56.0472 46.3068 -75.7263 168.5762 168.1296 46.0965 -69.601 -74.4837 163.4832 47.7857 -15.3615 107.1192 -138.4779 164.0874 -73.4319 40.9711 -136.1881 106.4683 -15.2883 44.3784 -72.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,10,8,6,7,11,5,3,4,9,2,1/CRV:10.3,11.3/rA:32CC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s2;s1;s7s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526577 0.000000 1.554171 2.527802 0.000000 1.553863 2.545134 2.499600 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0.000000 3.960706 3.338323 5.310365 3.475168 4.632296 6.231487 2.188337 5.824351 2.158520 4.647353 1.109974 2.632948 5.978344 5.284610 3.776004 4.345545 5.081186 4.705147 6.628094 7.171598 2.596567 2.447477 6.737028 5.821560 5.431887 4.138769 5.312140 1.768408 0.000000 4.652877 3.354662 5.514815 4.761654 3.994866 5.962423 4.188948 4.986920 2.167097 5.710848 2.672983 1.108217 6.494434 5.223085 4.659803 5.856980 4.791250 3.525412 6.589449 6.752522 4.803048 4.671990 5.705153 4.651085 6.665351 5.586385 6.019373 2.610450 2.694113 0.000000 4.581408 3.210886 5.724425 4.948485 3.672736 6.020741 4.199666 5.048503 2.180245 5.183546 2.910230 1.109334 6.672036 5.776833 5.236117 5.960536 4.092002 3.162523 6.366211 6.977966 4.981105 4.246152 5.638574 5.091852 6.236989 4.833241 5.338035 3.463852 2.597865 1.775227 0.000000 4.309949 2.774286 5.014927 4.991729 2.716991 5.015681 4.764570 3.778528 2.213112 5.182238 3.504779 1.101522 6.086764 4.932621 5.057478 6.059697 3.454797 1.932111 5.526346 5.829440 5.650217 5.041276 4.271921 3.631066 6.226104 5.208094 5.166959 3.797932 3.719121 1.782847 1.784895 0.000000 1.2639317 0.8679580 0.6114918 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 31188 LenC2= 6156 LenP2D= 21418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.06D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -468.267789013023 -468.360035047304 -0.092246034281 -468.591541423148 -0.231506375844 -468.590924441131 0.000616982017 -468.600958358920 -0.010033917790 -468.601636879236 -0.000678520316 -468.601652302260 -0.000015423023 -468.601655811972 -0.000003509712 -468.601656088350 -0.000000276379 -468.601656216896 -0.000000128546 -468.601656262729 -0.000000045832 -468.601656264227 -0.000000001498 -468.601656264563 -0.000000000336 -468.601656264600 -0.000000000037 -468.601656264593 0.000000000006 -468.601656265 15 4.663834911305e+02 -2.620949593397e+03 9.187534556435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95033270e-02 -8.95752618e-04 -8.35189358e-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 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003302183 -0.009829537 -0.007716230 -0.013088940 -0.003330402 0.001097151 -0.001993324 -0.000682065 -0.000362343 -0.000025007 0.000137753 0.000743939 0.000856343 0.010956323 0.004233064 -0.007205276 -0.001317389 -0.002644025 0.005938968 -0.005200658 0.000262625 -0.006915413 0.003600699 0.000155668 0.015912264 0.006530754 -0.004114243 -0.001566742 0.001550032 0.002928013 0.005090396 -0.005420179 -0.001016819 -0.005453331 0.009111559 0.000236309 0.000443913 -0.003364339 0.000888341 0.000761823 0.001481007 -0.000930036 0.000285343 0.002040241 -0.001451377 -0.002089073 -0.002279670 0.001442400 -0.003536725 0.000439235 0.000293355 -0.004056205 -0.005705719 0.001556765 -0.000339723 0.000699191 0.001147701 -0.001191030 -0.000398652 -0.000930970 0.001331672 -0.000900036 -0.000684293 -0.000140710 0.000613548 0.000136215 -0.001462059 0.001190981 0.001049471 0.001221377 -0.000892693 -0.001214060 -0.002560096 -0.008474512 -0.001446866 0.004564429 0.000888616 0.003576265 -0.003909544 0.002346721 0.004010227 0.001450497 -0.000244094 -0.001236782 0.000471140 0.001802945 0.000113235 0.005585659 0.000519430 -0.004544690 0.005299164 0.001833175 0.004667909 0.003018026 0.002297732 -0.000245921 0.015912264 0.004039965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.606204335635 -468.606221400737 -0.000017065102 -468.606221396892 0.000000003845 -468.606221409130 -0.000000012237 -468.606221409564 -0.000000000434 -468.606221409798 -0.000000000234 -468.606221409826 -0.000000000028 -468.606221410 7 4.659203839797e+02 -2.604893483552e+03 9.110121310163e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 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 -9.901507 -9.890530 -9.884910 -9.884510 -9.882591 -9.882022 -9.881778 -9.881521 -9.880149 -9.878809 -9.878512 -9.872692 -0.764160 -0.716933 -0.696651 -0.661928 -0.643585 -0.602047 -0.598404 -0.551136 -0.535826 -0.499179 -0.484371 -0.431632 -0.409816 -0.403198 -0.401559 -0.376965 -0.368207 -0.359731 -0.356090 -0.345495 -0.342235 -0.335739 -0.326147 -0.312841 -0.302667 -0.298064 -0.295148 -0.287096 -0.276639 -0.270913 -0.264111 -0.244580 -0.234562 -0.181254 0.004620 0.088551 0.090442 0.101569 0.109607 0.110801 0.116341 0.128448 0.130295 0.133581 0.143586 0.144302 0.148738 0.158690 0.165738 0.169381 0.170833 0.174153 0.186179 0.188900 0.201209 0.203662 0.207417 0.211458 0.220387 0.221546 0.229778 0.235749 0.238803 0.250299 0.253524 0.258586 0.269977 0.277485 0.292776 0.299049 0.303318 0.314709 0.332730 0.338703 0.348774 0.357176 0.365754 0.372481 0.383980 0.398243 0.401612 0.421995 0.427007 0.434237 0.447717 0.458090 0.466832 0.484656 0.490076 0.501550 0.530264 0.539854 0.548119 0.559327 0.569665 0.582401 0.599622 0.612341 0.633611 0.674410 0.702370 0.743276 0.801308 0.824569 0.857988 0.888541 0.899831 0.936330 0.949141 0.979810 0.997081 1.008384 1.024247 1.030698 1.055288 1.085229 1.096967 1.110490 1.114448 1.126084 1.143970 1.155468 1.161159 1.170906 1.188577 1.212887 1.220844 1.246413 1.267288 1.310324 1.334481 1.341571 1.413464 1.437567 1.475485 1.500791 22.421650 22.568131 22.594420 22.608756 22.645191 22.653481 22.670756 22.689498 22.691388 22.703793 22.753311 22.820167 15.959449 15.956336 15.955498 15.957151 15.958525 15.956583 15.957787 15.958003 15.957274 15.956003 15.957035 15.956202 1.319221 1.338899 1.390345 1.441787 1.415938 1.365345 1.418616 1.418661 1.347936 1.332427 1.311790 1.049282 1.021347 1.020964 0.946466 1.000616 1.024497 1.122613 1.081543 1.069471 1.023545 1.062530 1.226657 1.164182 1.172457 1.231262 1.267020 1.192744 1.233084 1.195114 1.186592 1.406784 1.440338 1.234274 1.446754 1.082566 1.112842 1.012897 1.077570 1.066633 1.080608 1.022314 1.093026 1.063382 1.061091 1.041166 1.155117 1.029754 1.154586 1.038317 0.990132 1.129208 1.292222 1.305605 1.218663 1.224275 1.096522 1.328504 1.266410 1.354147 1.294750 1.182525 1.344848 1.264277 1.282954 1.545425 1.376396 1.334413 1.293468 1.322462 1.418608 1.345555 1.492352 1.404798 1.782173 1.689608 1.783355 1.739373 1.842194 2.102163 1.939686 2.622954 1.975869 2.217518 1.857658 2.365801 2.106023 2.324205 1.681619 2.143208 1.867316 2.441991 2.742268 1.722759 2.191818 1.946297 1.855988 2.138276 2.242437 2.049822 1.994461 1.820779 2.073316 2.295884 2.323630 3.080407 2.898162 3.057042 2.975609 3.018993 3.057266 3.019157 3.098113 3.120278 2.806494 2.591548 2.626144 2.680204 2.670830 2.731735 2.639844 2.643309 2.625897 2.728959 2.706010 2.758219 2.755397 2.846127 2.829418 2.674392 2.969513 2.709491 2.955289 2.843621 2.974238 3.032246 57.416812 57.417796 57.412301 57.397791 57.393608 57.402166 57.391934 57.373549 57.395694 57.380585 57.400677 57.404692 4.659203839797D+02 PT1603.300S 2018-03-25T17:02:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.283107 0.272186 -0.473163 -0.468784 -0.592903 -0.427321 -0.460597 -0.391652 0.181567 -0.797881 -0.496264 -0.824289 0.202976 0.202921 0.198564 0.203492 0.213506 0.201099 0.198832 0.204037 0.203922 0.207366 0.203803 0.202119 0.219824 0.228316 0.217889 0.211896 0.208187 0.223299 0.227702 0.216243 0.00000 -9.88202 -9.88178 -9.88152 -9.88015 -9.87881 -9.87851 -9.87269 -0.76416 -0.71693 -0.69665 -0.66193 -0.64358 -0.60205 -0.59840 -0.55114 -0.53583 -0.49918 -0.48437 -0.43163 -0.40982 -0.40320 -0.40156 -0.37697 -0.36821 -0.35973 -0.35609 -0.34550 -0.34224 -0.33574 -0.32615 -0.31284 -0.30267 -0.29806 -0.29515 -0.28710 -0.27664 -0.27091 -0.26411 -0.24458 -0.23456 -0.18125 0.00462 0.08855 0.09044 0.10157 0.10961 0.11080 0.11634 0.12845 0.13029 0.13358 0.14359 0.14430 0.14874 0.15869 0.16574 0.16938 0.17083 0.17415 0.18618 0.18890 0.20121 0.20366 0.20742 0.21146 0.22039 0.22155 0.22978 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17437 0.81390 0.72048 0.55339 0.86373 0.85720 0.84738 -0.03381 -0.01726 -0.04935 1.17442 0.81385 0.74208 0.45927 0.90095 0.87409 0.78450 -0.07793 -0.12332 0.18372 1.17433 0.81413 0.72263 0.64983 0.86011 0.89900 0.88759 0.08283 0.18524 0.18406 1.17430 0.81415 0.72169 0.65320 0.86210 0.89669 0.89693 0.05836 0.20758 0.16869 1.17425 0.81414 0.71871 0.68225 0.87427 0.90897 0.89221 0.13383 0.20323 0.19318 1.17429 0.81423 0.72144 0.63689 0.88505 0.85821 0.91348 0.15525 0.06180 0.19838 1.17428 0.81422 0.72119 0.63388 0.87971 0.86979 0.91104 0.13483 0.10859 0.20699 1.17432 0.81425 0.72414 0.62227 0.87750 0.87377 0.89672 0.11551 0.11005 0.17834 1.17443 0.81393 0.74464 0.45192 0.90176 0.87289 0.78047 -0.01597 -0.11988 0.22546 1.17427 0.81423 0.72369 0.71653 0.91999 0.90480 0.87557 0.25229 0.23661 0.16562 1.17428 0.81417 0.72322 0.64895 0.88999 0.87007 0.90826 0.17463 0.07885 0.20916 1.17421 0.81428 0.72259 0.73481 0.92252 0.88731 0.91448 0.25377 0.17092 0.22851 0.51494 0.28613 0.51374 0.28743 0.51409 0.29151 0.51515 0.28551 0.51272 0.27995 0.51782 0.27132 0.51510 0.28652 0.51481 0.28285 0.51493 0.28268 0.51505 0.28038 0.51565 0.28251 0.51342 0.28718 0.51165 0.27653 0.51241 0.26312 0.51396 0.26968 0.51141 0.27886 0.51321 0.27813 0.50969 0.26940 0.50783 0.26655 0.51379 0.26362 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.269975 0.268371 -0.459745 -0.453694 -0.595037 -0.419025 -0.454526 -0.386872 0.170355 -0.783604 -0.491584 -0.823388 0.198926 0.198830 0.194401 0.199337 0.207329 0.210864 0.198375 0.202346 0.202398 0.204567 0.201839 0.199404 0.211822 0.224473 0.216356 0.209728 0.208653 0.220906 0.225626 0.222595 0.00000 3.80423123e-02 1.06695964e-02 -2.54747661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0967 0.0271 -0.0648 0.1195 -74.2419 -74.8742 -76.1482 0.2013 -0.5631 0.2371 0.8462 0.2139 -1.0601 0.2013 -0.5631 0.2371 6.0291 1.9358 -4.2939 0.5827 2.4440 -0.5947 1.2151 1.1532 -0.2408 -0.2933 -1541.5456 -1031.5642 -335.1786 -6.3314 5.6492 -6.9260 7.0795 4.7767 7.5292 -429.2827 -304.6661 -235.7460 5.7791 0.6036 -3.5152 0 -468.6062214 7.906E-9 1.808E-5 0.6291202,0.1590609,-0.7881811,0.1496833,-0.4186692,0.1762921 C01 [X(C12H20)] 0.0380423 0.0106696 -0.0254748 @ 0.000032704 0.000008834 -0.000073901 -0.000020634 0.000003046 0.000012362 0.000020672 -0.000018922 0.000034818 -0.000035973 0.000021024 0.000023903 0.000065606 -0.000000779 0.000016131 -0.000035286 -0.000013638 0.000017871 0.000018934 -0.000016437 0.000011502 -0.000026143 0.000017933 -0.000015834 -0.000017754 -0.000013793 -0.000012383 -0.000015110 -0.000009211 0.000077004 0.000003710 -0.000014144 -0.000019251 -0.000011081 0.000017975 -0.000020755 0.000001860 0.000002763 0.000007897 -0.000020063 0.000003490 -0.000002585 -0.000003271 0.000001052 -0.000000298 0.000000269 -0.000001905 0.000005678 -0.000007694 0.000007368 -0.000001827 -0.000006259 -0.000003555 -0.000011074 0.000005709 0.000009924 0.000001671 0.000003031 0.000002964 0.000004810 -0.000011778 -0.000002382 -0.000010286 0.000002779 0.000007440 -0.000010209 0.000012223 0.000000736 0.000011876 -0.000002225 -0.000012314 0.000001977 0.000003787 0.000005323 0.000001812 0.000001351 0.000001024 -0.000008860 0.000014425 0.000010915 -0.000011011 -0.000001381 0.000002037 -0.000001436 -0.000000971 0.000001174 -0.000003818 0.000007381 -0.000007711 -0.000004359 0.000011410 -0.000000062 -0.000011062 0.000009769 -0.000010170 -0.000010366 144.1284 AuxInfo=1/0/N:12,10,8,6,7,11,5,3,4,9,2,1/CRV:10.3,11.3/rA:32CC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s2;s1;s7s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278207 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,10,8,6,7,11,5,3,4,9,2,1/CRV:10.3,11.3/rA:32CC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s2;s1;s7s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26912.inp" -scrdir="/scratch/" chk=000278207-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278207 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000124 0.000035 0.008753 0.002861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.396706e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.3547618441 160 368 160 46 46 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 32 32 32 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 0 144.1284 AuxInfo=1/0/N:12,10,8,6,7,11,5,3,4,9,2,1/CRV:10.3,11.3/rA:32CC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s2;s1;s7s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548399 0.000000 1.566724 2.536957 0.000000 1.556391 2.566637 2.520420 0.000000 2.581709 1.527835 2.951263 3.941242 0.000000 2.613482 2.990414 1.543939 3.933789 2.549605 0.000000 2.572268 2.913211 3.895497 1.539328 4.421782 5.143364 0.000000 3.039187 2.564054 2.533586 4.406028 1.552634 1.543963 5.292237 0.000000 2.562499 1.371352 3.682897 2.884494 2.552262 4.296507 2.566412 3.693971 0.000000 1.560538 2.549466 2.553929 2.536335 3.167027 3.166129 3.217027 3.777300 3.550409 0.000000 3.030126 2.544994 4.279263 2.510669 3.971891 5.283498 1.540192 4.987657 1.528745 3.965911 0.000000 3.998169 2.567381 4.954911 4.389517 3.082922 5.272215 3.900745 4.275614 1.522379 4.884127 2.535755 0.000000 2.190238 3.493976 1.109573 2.756566 3.965693 2.192777 4.253292 3.502728 4.591834 2.735876 4.954377 5.954022 0.000000 2.183657 2.820397 1.110060 2.664855 3.347659 2.165996 4.008825 2.791696 3.693954 3.501802 4.192361 4.868362 1.782108 0.000000 2.186103 2.940567 2.600687 1.109834 4.254694 4.059591 2.163741 4.473030 3.120400 3.478131 2.716291 4.501331 2.890216 2.267966 0.000000 2.185675 3.506781 2.853912 1.108409 4.755339 4.310161 2.195318 5.086584 3.951267 2.642753 3.486762 5.465847 2.639827 3.146510 1.781084 0.000000 2.881904 2.164660 3.371025 4.343978 1.111094 2.817811 4.775040 2.169016 3.217042 2.874850 4.535351 3.767342 4.210159 4.040443 4.878157 5.000747 0.000000 3.538101 2.186296 3.956932 4.739609 1.102949 3.502949 4.982791 2.185462 2.686043 4.156386 4.212955 2.616816 5.012148 4.174984 4.967465 5.652758 1.765717 0.000000 2.916170 3.408953 2.191255 4.336169 2.844254 1.108561 5.475636 2.181792 4.778913 2.879640 5.764334 5.771911 2.522487 3.091522 4.700236 4.558582 2.660512 3.838350 0.000000 3.559219 3.994583 2.182688 4.698529 3.514691 1.107730 6.021795 2.191581 5.235188 4.150123 6.175041 6.155695 2.525032 2.477615 4.643166 4.976488 3.831965 4.350030 1.775757 0.000000 3.532940 3.975415 4.695512 2.189979 5.496624 6.059193 1.107054 6.289382 3.509239 4.143255 2.187018 4.714660 4.902991 4.683912 2.528184 2.509102 5.878980 6.033179 6.426658 6.858550 0.000000 2.812229 3.159105 4.299842 2.183980 4.533206 5.402764 1.107369 5.572764 2.938065 2.894220 2.178553 4.193731 4.596846 4.661171 3.088473 2.563819 4.633374 5.110111 5.519786 6.369666 1.777916 0.000000 4.045636 3.513147 3.502186 5.474588 2.191422 2.194067 6.324748 1.107739 4.593823 4.542244 5.974640 4.953518 4.356830 3.809319 5.577546 6.112332 2.475262 2.512702 2.499252 2.552113 7.348095 6.520593 0.000000 3.437206 2.855482 2.811371 4.541298 2.183343 2.177858 5.418458 1.109089 3.713493 4.505158 4.940263 4.159313 3.821947 2.611924 4.342636 5.313431 3.083894 2.503823 3.092293 2.496045 6.328532 5.893915 1.784226 0.000000 2.202886 3.512332 2.756588 2.792445 4.126330 3.494617 3.683212 4.457574 4.500624 1.107265 4.710381 5.905046 2.472045 3.731585 3.694501 2.443457 3.837809 5.167859 3.119425 4.293335 4.415186 3.387917 5.201056 5.159694 0.000000 2.210588 2.845966 3.524742 2.767700 3.637423 4.186042 2.891315 4.569243 3.488878 1.104766 3.686858 4.751070 3.739338 4.353708 3.835878 2.901497 3.275610 4.459890 3.902767 5.210004 3.784951 2.224411 5.318448 5.264918 1.791223 0.000000 2.228868 2.791966 2.864179 3.520396 2.838447 2.895518 4.178393 3.400133 3.949634 1.103819 4.684817 5.077995 3.150518 3.897216 4.360300 3.700843 2.226287 3.815314 2.313970 3.896738 5.167670 3.813489 3.939272 4.323880 1.784906 1.779561 0.000000 3.611646 3.172340 4.574370 2.885367 4.541191 5.646300 2.182814 5.331134 2.162343 4.787143 1.112522 2.888263 5.244428 4.212829 2.647485 3.851166 5.278946 4.715524 6.292522 6.405620 2.440506 3.084214 6.349384 5.053939 5.440058 4.654086 5.529591 0.000000 3.960705 3.338322 5.310365 3.475167 4.632295 6.231486 2.188337 5.824350 2.158520 4.647353 1.109973 2.632947 5.978344 5.284609 3.776003 4.345545 5.081186 4.705146 6.628094 7.171597 2.596568 2.447477 6.737027 5.821560 5.431886 4.138769 5.312140 1.768408 0.000000 4.652877 3.354662 5.514815 4.761654 3.994865 5.962423 4.188948 4.986920 2.167097 5.710848 2.672983 1.108217 6.494434 5.223085 4.659803 5.856980 4.791250 3.525412 6.589448 6.752522 4.803048 4.671990 5.705152 4.651085 6.665351 5.586384 6.019373 2.610450 2.694112 0.000000 4.581408 3.210886 5.724425 4.948485 3.672736 6.020740 4.199667 5.048503 2.180245 5.183547 2.910229 1.109334 6.672036 5.776833 5.236117 5.960536 4.092002 3.162523 6.366211 6.977966 4.981105 4.246152 5.638574 5.091852 6.236989 4.833241 5.338036 3.463852 2.597865 1.775226 0.000000 4.309949 2.774286 5.014928 4.991729 2.716991 5.015680 4.764571 3.778528 2.213111 5.182238 3.504779 1.101523 6.086764 4.932621 5.057478 6.059697 3.454797 1.932110 5.526345 5.829439 5.650217 5.041276 4.271920 3.631066 6.226104 5.208093 5.166958 3.797932 3.719121 1.782847 1.784895 0.000000 C12H20 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 0 144.1284 AuxInfo=1/0/N:12,10,8,6,7,11,5,3,4,9,2,1/CRV:10.3,11.3/rA:32CC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5s6;s2;s1;s7s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2639319 0.8679580 0.6114918 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= 31188 LenC2= 6156 LenP2D= 21418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.06D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -468.288469625521 -468.377305433039 -0.088835807517 -468.595873984011 -0.218568550973 -468.594003058161 0.001870925850 -468.605580821767 -0.011577763606 -468.606109326815 -0.000528505047 -468.606122063329 -0.000012736514 -468.606209457055 -0.000087393726 -468.606209690111 -0.000000233056 -468.606209827020 -0.000000136909 -468.606209863485 -0.000000036465 -468.606209870107 -0.000000006622 -468.606209870306 -0.000000000199 -468.606209870320 -0.000000000015 -468.606209870327 -0.000000000007 -468.606209870 15 4.659204327839e+02 -2.604893534842e+03 9.110121303439e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049456. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.30D-15 1.01D-09 XBig12= 1.80D+02 9.31D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.30D-15 1.01D-09 XBig12= 4.86D+01 2.90D+00. 96 vectors produced by pass 2 Test12= 5.30D-15 1.01D-09 XBig12= 6.66D-02 3.10D-02. 96 vectors produced by pass 3 Test12= 5.30D-15 1.01D-09 XBig12= 9.08D-06 2.78D-04. 38 vectors produced by pass 4 Test12= 5.30D-15 1.01D-09 XBig12= 4.01D-10 1.71D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.01D-09 XBig12= 2.15D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.668 4.929 124.746 -3.411 0.113 100.430 240.013 15.643 192.829 -12.404 -1.493 176.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.200S 2018-03-25T17:09:10.000+02:00 -9.90150 -9.89053 -9.88491 -9.88451 -9.88259 -9.88202 -9.88178 -9.88152 -9.88015 -9.87881 -9.87851 -9.87269 -0.76416 -0.71693 -0.69665 -0.66193 -0.64358 -0.60205 -0.59840 -0.55114 -0.53583 -0.49918 -0.48437 -0.43163 -0.40982 -0.40320 -0.40156 -0.37697 -0.36821 -0.35973 -0.35609 -0.34550 -0.34224 -0.33574 -0.32615 -0.31284 -0.30267 -0.29806 -0.29515 -0.28710 -0.27664 -0.27091 -0.26411 -0.24458 -0.23456 -0.18125 0.00462 0.08855 0.09044 0.10157 0.10961 0.11080 0.11634 0.12845 0.13029 0.13358 0.14358 0.14430 0.14874 0.15869 0.16575 0.16938 0.17084 0.17415 0.18618 0.18890 0.20121 0.20366 0.20742 0.21145 0.22039 0.22154 0.22978 0.23575 0.23880 0.25030 0.25352 0.25859 0.26998 0.27748 0.29277 0.29905 0.30332 0.31471 0.33273 0.33870 0.34878 0.35717 0.36575 0.37247 0.38398 0.39824 0.40161 0.42199 0.42700 0.43424 0.44772 0.45809 0.46683 0.48466 0.49006 0.50154 0.53026 0.53985 0.54812 0.55933 0.56966 0.58241 0.59962 0.61232 0.63361 0.67441 0.70237 0.74327 0.80131 0.82457 0.85800 0.88854 0.89983 0.93633 0.94915 0.97982 0.99708 1.00838 1.02425 1.03070 1.05528 1.08523 1.09696 1.11049 1.11445 1.12608 1.14397 1.15547 1.16116 1.17090 1.18857 1.21289 1.22085 1.24641 1.26729 1.31033 1.33449 1.34158 1.41346 1.43757 1.47548 1.50079 22.42165 22.56813 22.59442 22.60876 22.64519 22.65348 22.67076 22.68950 22.69139 22.70379 22.75331 22.82017 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.270039 0.268339 -0.459661 -0.453572 -0.594919 -0.419015 -0.454620 -0.386978 0.170235 -0.783613 -0.491566 -0.823378 0.198884 0.198811 0.194383 0.199333 0.207310 0.210859 0.198362 0.202352 0.202402 0.204583 0.201847 0.199419 0.211814 0.224481 0.216346 0.209738 0.208666 0.220906 0.225623 0.222593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.270039 0.268339 -0.061967 -0.059856 -0.176750 -0.018301 -0.047636 0.014287 0.170235 -0.130971 -0.073163 -0.154256 0.00000 3.84800130e-02 9.93784637e-03 -2.49077118e-02 1.46668456e+02 4.92873647e+00 1.24745564e+02 -3.41105340e+00 1.13378722e-01 1.00429954e+02 -20.1036 -0.0004 0.0002 0.0008 6.3811 17.3398 76.6976 112.4370 130.6082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.6656 112.4313 130.5891 139.9535 187.7826 239.5827 266.1321 297.0847 315.1251 330.7559 372.8108 392.3441 400.6021 415.1192 443.5196 482.3902 528.6633 564.6643 588.5518 655.2317 770.0549 799.5988 826.0525 844.7255 859.6185 884.3899 889.1773 921.7924 947.6113 968.6683 983.1187 990.0446 1012.2346 1035.0959 1056.3089 1075.9642 1083.7841 1116.8116 1131.7665 1142.9314 1143.9506 1171.3475 1188.4993 1198.2522 1200.0679 1247.5174 1261.5430 1265.3073 1305.2623 1315.7641 1329.5279 1335.2348 1339.4601 1342.2362 1348.4859 1353.5223 1379.0147 1392.6596 1448.9952 1454.5358 1456.4280 1463.4644 1463.5188 1467.6968 1470.9189 1474.1970 1477.0253 1487.7104 1490.6515 1673.5519 2935.8226 2951.7219 2951.9677 2957.9247 2961.1936 2968.7259 2973.8681 2975.7575 2977.7872 2992.7234 3009.5409 3019.8229 3023.0093 3024.1544 3037.9222 3040.3286 3056.7982 3065.5553 3082.7000 3094.0133 2.6975 1.3925 1.6210 2.0127 1.1529 2.0915 2.0459 2.4482 2.4962 2.0802 1.9967 2.3275 2.9174 3.2391 2.4513 2.6201 2.3161 2.2146 3.0114 2.8773 2.6788 1.6541 1.7403 2.1628 1.6246 2.2498 1.5847 2.0056 1.8063 1.7903 1.6371 1.8164 1.4425 1.9041 1.6988 1.5893 1.6276 1.7104 1.8500 1.9706 1.7043 1.6720 2.2428 1.8838 1.9409 1.3018 1.3081 1.4372 1.8926 1.3598 1.5020 1.4780 1.5365 1.4227 1.4753 1.6959 1.2086 1.2160 1.0833 1.0848 1.0826 1.0796 1.0795 1.0602 1.0738 1.0853 1.0810 1.0770 1.0622 7.3168 1.0630 1.0595 1.0680 1.0424 1.0594 1.0586 1.0482 1.0574 1.0718 1.0829 1.0995 1.0977 1.0960 1.1000 1.1028 1.1027 1.0906 1.0971 1.0977 1.0937 0.0093 0.0104 0.0163 0.0232 0.0240 0.0707 0.0854 0.1273 0.1461 0.1341 0.1635 0.2111 0.2758 0.3289 0.2841 0.3592 0.3814 0.4160 0.6146 0.7278 0.9359 0.6231 0.6997 0.9093 0.7073 1.0368 0.7382 1.0041 0.9556 0.9897 0.9323 1.0490 0.8708 1.2020 1.1168 1.0840 1.1263 1.2570 1.3962 1.5167 1.3141 1.3516 1.8666 1.5936 1.6469 1.1937 1.2266 1.3556 1.8998 1.3870 1.5643 1.5525 1.6242 1.5102 1.5806 1.8306 1.3542 1.3895 1.3400 1.3522 1.3530 1.3624 1.3623 1.3456 1.3689 1.3896 1.3895 1.4044 1.3906 12.0740 5.3983 5.4390 5.4832 5.3737 5.4731 5.4971 5.4620 5.5170 5.5993 5.7142 5.8673 5.8978 5.9012 5.9273 5.9964 6.0053 6.0043 6.0746 6.1463 6.1685 0.2343 0.3215 0.0327 0.3271 0.3719 0.0776 0.8333 0.5516 0.3022 0.2715 0.6146 3.4076 0.9575 1.2229 0.7321 0.2112 0.9009 0.8423 0.3320 0.4435 1.8827 2.0189 4.8432 2.5326 0.4994 2.9555 4.2724 2.4936 0.4866 4.5387 8.4896 9.9704 3.4056 4.7534 1.2651 4.2352 0.4000 1.0475 1.9988 7.1078 2.1758 0.8372 0.4125 5.9185 2.6283 2.3028 3.4437 0.3470 0.1234 0.1275 0.4554 0.0699 0.9858 1.5295 0.3596 3.6288 19.4746 9.3992 0.8022 5.7487 9.1228 9.7856 5.0970 7.2292 13.1859 11.9734 4.6367 19.9173 8.2569 0.1869 44.1136 20.5969 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