Gaussian 09 GINC-KIMIK2030 CBGUSER 000012763 EM64L-G09RevD.01 21-Apr-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 108.0963 0 1 AuxInfo=1/0/N:8,9,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24474.inp" -scrdir="/scratch/" chk=000012763.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 000012763 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 3 4 10 5 11 12 6 13 14 8 9 15 7 16 17 7 18 19 20 21 22 23 24 25 26 27 1.5347 1.5346 1.5276 1.0996 1.527 1.0973 1.0947 1.527 1.0947 1.0973 1.5269 1.5269 1.0981 1.5255 1.096 1.097 1.5255 1.097 1.0959 1.0958 1.097 1.0953 1.0959 1.0939 1.0953 1.096 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 4 1 1 1 5 5 11 1 1 1 6 6 13 1 1 1 8 8 9 2 2 2 7 7 16 3 3 3 7 7 18 5 5 5 6 6 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 8 9 15 9 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.855 110.6767 107.8554 110.6778 107.7491 108.9173 111.6591 110.1104 111.2724 109.293 107.1555 107.2003 111.6658 111.3414 110.136 106.95 109.3186 107.2764 110.5631 110.5709 109.8259 110.6053 107.629 107.5519 111.6485 109.6601 109.4531 109.6138 109.4249 106.9235 111.6484 109.4563 109.6676 109.4152 109.6127 106.9236 111.5818 109.6798 109.4166 109.6836 109.4167 106.9491 111.5977 110.6084 112.017 107.5521 108.6283 106.1908 111.6324 110.5871 112.0131 107.5226 108.7306 106.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 8 9 15 8 9 15 8 9 15 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 54.6249 -66.9752 174.3072 177.8316 56.2315 -62.4861 -63.1145 175.2854 56.5678 -54.6204 -174.093 67.0344 -177.8264 62.7009 -56.1716 63.1839 -56.2888 -175.1613 58.5804 -178.5817 -60.0458 -178.1105 -55.2725 63.2634 -59.8297 63.0082 -178.4559 -54.7917 -176.4809 66.5176 67.2798 -54.4094 -171.4109 -176.8738 61.4371 -55.5644 54.7808 -66.5185 176.4737 176.8164 55.5172 -61.4907 -67.3451 171.3557 54.3478 51.7862 171.4815 -70.2636 -71.0317 48.6636 166.9185 171.7402 -68.5645 49.6904 -51.0702 -170.7369 71.1348 71.7432 -47.9235 -166.0518 -170.9812 69.3521 -48.7763 54.4693 176.2159 -66.7615 176.1852 -62.0682 54.9545 -66.8564 54.8902 171.9129 -54.461 -176.2053 66.7697 66.8621 -54.8822 -171.9072 -176.1856 62.07 -54.9549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4009 LenP2D= 14315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.45D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00409 0.00463 0.00546 0.00587 0.00648 0.01891 0.01943 0.03518 0.03599 0.03684 0.03873 0.04325 0.04588 0.04813 0.04870 0.04932 0.05070 0.05115 0.05352 0.05427 0.05516 0.05571 0.05626 0.05666 0.06043 0.06677 0.07999 0.08192 0.08271 0.08307 0.08349 0.08554 0.08998 0.12051 0.12218 0.14433 0.15284 0.15888 0.16000 0.16002 0.16010 0.16053 0.16455 0.17058 0.17585 0.21442 0.23396 0.27790 0.28319 0.28622 0.29303 0.29537 0.29690 0.30895 0.31930 0.32316 0.33679 0.33781 0.33924 0.33983 0.34009 0.34015 0.34041 0.34116 0.34131 0.34137 0.34167 0.34173 0.34205 0.34310 0.34326 0.34466 0.35005 0.36827 RFO step: Lambda=-1.93306233D-07. 1 2 0.00068810 0.00000031 0.00000038 0.00000028 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 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 2.93697 2.93698 2.95658 2.10690 2.92508 2.10087 2.08991 2.92510 2.08985 2.10090 2.92902 2.92909 2.10315 2.91981 2.09341 2.09813 2.91983 2.09814 2.09341 2.09304 2.09765 2.09356 2.09013 2.08609 2.09358 2.09013 2.08606 1.91060 1.95548 1.88229 1.95643 1.88232 1.87344 1.96892 1.89473 1.92426 1.90468 1.90476 1.86340 1.96887 1.92422 1.89493 1.90456 1.90478 1.86342 1.95894 1.95979 1.87064 1.90514 1.88292 1.88305 1.94774 1.91746 1.90473 1.92751 1.90152 1.86272 1.94796 1.90460 1.91749 1.90141 1.92751 1.86268 1.92673 1.92767 1.90747 1.92765 1.90750 1.86566 1.93133 1.92905 1.96231 1.87846 1.88380 1.87583 1.93153 1.92898 1.96228 1.87842 1.88380 1.87576 0.93361 -1.17964 3.06799 3.11522 1.00197 -1.03358 -1.10997 3.05996 1.02441 -0.93333 -3.06738 1.18015 -3.11440 1.03474 -1.00092 1.11022 -1.02382 -3.05948 0.98822 -3.14091 -1.07602 -3.13888 -0.98483 1.08007 -1.07504 1.07901 -3.13928 -0.97112 -3.11511 1.13139 1.13647 -1.00753 -3.04421 -3.11641 1.02278 -1.01391 0.97072 -1.13171 3.11489 3.11577 1.01334 -1.02324 -1.13715 3.04361 1.00703 1.00733 3.08648 -1.10057 -1.17704 0.90210 2.99824 3.06430 -1.13973 0.95640 -1.00272 -3.08191 1.10530 1.18116 -0.89803 -2.99401 -3.06027 1.14372 -0.95226 0.96509 3.10200 -1.13341 3.10334 -1.04294 1.00483 -1.13929 0.99762 3.04539 -0.96498 -3.10190 1.13351 1.13931 -0.99761 -3.04538 -3.10343 1.04284 -1.00493 0.00003 -0.00002 -0.00006 0.00001 0.00002 0.00000 0.00002 0.00003 0.00006 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00003 0.00003 0.00002 0.00004 0.00001 0.00004 0.00002 0.00000 0.00004 0.00005 0.00001 0.00008 -0.00002 -0.00010 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00009 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00005 0.00002 -0.00001 0.00010 -0.00001 -0.00002 0.00009 0.00003 -0.00002 0.00013 0.00005 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00023 0.00005 -0.00018 -0.00005 -0.00009 0.00004 0.00005 -0.00003 -0.00001 -0.00006 0.00001 0.00002 -0.00010 0.00005 0.00006 -0.00002 -0.00002 0.00012 -0.00026 -0.00008 0.00024 0.00005 -0.00007 0.00010 0.00002 -0.00003 -0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00002 -0.00005 -0.00002 0.00011 0.00001 -0.00005 0.00000 -0.00004 -0.00004 0.00009 0.00007 0.00003 -0.00005 -0.00002 -0.00012 0.00009 0.00009 -0.00005 -0.00003 -0.00004 -0.00007 -0.00008 -0.00013 -0.00015 -0.00012 -0.00017 -0.00019 -0.00006 -0.00011 -0.00013 -0.00002 -0.00004 0.00001 -0.00021 -0.00023 -0.00018 0.00003 0.00001 0.00006 0.00103 0.00123 0.00095 0.00111 0.00131 0.00103 0.00089 0.00109 0.00081 0.00027 0.00025 0.00029 0.00035 0.00033 0.00038 0.00033 0.00030 0.00035 -0.00008 -0.00014 -0.00011 -0.00015 -0.00021 -0.00018 -0.00015 -0.00020 -0.00018 -0.00096 -0.00092 -0.00101 -0.00088 -0.00084 -0.00093 -0.00095 -0.00091 -0.00100 0.00050 0.00041 0.00047 0.00064 0.00055 0.00061 0.00079 0.00070 0.00076 -0.00033 -0.00025 -0.00032 -0.00028 -0.00019 -0.00027 -0.00035 -0.00027 -0.00034 0.00026 0.00017 0.00024 0.00031 0.00021 0.00029 0.00027 0.00017 0.00025 -0.00001 0.00002 -0.00019 0.00002 -0.00001 0.00000 0.00010 -0.00001 0.00010 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00007 0.00010 0.00002 0.00009 0.00007 0.00002 0.00013 0.00003 0.00013 0.00009 0.00002 0.00014 0.00009 0.00003 0.00005 -0.00007 -0.00021 -0.00006 0.00026 -0.00004 0.00012 0.00001 0.00007 -0.00019 0.00004 -0.00002 0.00001 0.00004 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0.00079 0.00091 -0.00009 -0.00049 -0.00041 -0.00024 -0.00064 -0.00057 -0.00023 -0.00062 -0.00055 -0.00116 -0.00115 -0.00137 -0.00094 -0.00092 -0.00114 -0.00070 -0.00068 -0.00090 -0.00050 -0.00054 -0.00039 -0.00037 -0.00040 -0.00026 -0.00051 -0.00055 -0.00040 -0.00049 -0.00071 -0.00079 -0.00068 -0.00091 -0.00099 -0.00067 -0.00090 -0.00098 0.00039 0.00061 0.00069 0.00065 0.00088 0.00096 0.00073 0.00095 0.00104 2.93701 2.93695 2.95641 2.10690 2.92517 2.10086 2.08999 2.92517 2.08998 2.10087 2.92915 2.92912 2.10316 2.91987 2.09348 2.09821 2.91987 2.09822 2.09348 2.09308 2.09776 2.09358 2.09026 2.08617 2.09359 2.09027 2.08618 1.91067 1.95576 1.88228 1.95604 1.88221 1.87361 1.96892 1.89491 1.92424 1.90474 1.90452 1.86344 1.96888 1.92413 1.89502 1.90449 1.90480 1.86345 1.95931 1.95954 1.87083 1.90493 1.88295 1.88294 1.94791 1.91729 1.90469 1.92735 1.90171 1.86271 1.94802 1.90465 1.91728 1.90168 1.92734 1.86270 1.92690 1.92750 1.90758 1.92747 1.90760 1.86563 1.93145 1.92901 1.96236 1.87843 1.88387 1.87565 1.93158 1.92898 1.96226 1.87843 1.88386 1.87566 0.93356 -1.17989 3.06760 3.11492 1.00146 -1.03423 -1.10991 3.05982 1.02413 -0.93346 -3.06735 1.18012 -3.11465 1.03463 -1.00108 1.11006 -1.02384 -3.05955 0.98877 -3.14056 -1.07584 -3.13833 -0.98448 1.08025 -1.07474 1.07911 -3.13935 -0.97074 -3.11454 1.13209 1.13711 -1.00669 -3.04325 -3.11582 1.02356 -1.01299 0.97063 -1.13219 3.11448 3.11552 1.01270 -1.02381 -1.13737 3.04299 1.00648 1.00617 3.08533 -1.10194 -1.17798 0.90118 2.99710 3.06360 -1.14042 0.95549 -1.00322 -3.08244 1.10491 1.18079 -0.89843 -2.99426 -3.06078 1.14318 -0.95266 0.96461 3.10129 -1.13420 3.10265 -1.04385 1.00384 -1.13996 0.99672 3.04441 -0.96459 -3.10129 1.13420 1.13996 -0.99673 -3.04442 -3.10269 1.04380 -1.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.003777 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.741227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 3 4 10 5 11 12 6 13 14 8 9 15 7 16 17 7 18 19 20 21 22 23 24 25 26 27 1.5542 1.5542 1.5646 1.1149 1.5479 1.1117 1.1059 1.5479 1.1059 1.1117 1.55 1.55 1.1129 1.5451 1.1078 1.1103 1.5451 1.1103 1.1078 1.1076 1.11 1.1079 1.106 1.1039 1.1079 1.106 1.1039 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 3 3 4 1 1 1 5 5 11 1 1 1 6 6 13 1 1 1 8 8 9 2 2 2 7 7 16 3 3 3 7 7 18 5 5 5 6 6 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 8 9 15 9 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.4695 112.0409 107.8474 112.095 107.8492 107.34 112.811 108.5602 110.2522 109.13 109.1349 106.7648 112.8078 110.2495 108.5714 109.1233 109.1357 106.7659 112.2391 112.2878 107.18 109.1564 107.8831 107.8909 111.597 109.8622 109.133 110.4382 108.9492 106.726 111.6101 109.1256 109.8641 108.9428 110.4381 106.7239 110.3937 110.4472 109.2902 110.446 109.2916 106.8947 110.657 110.5265 112.4322 107.6278 107.9339 107.4771 110.6687 110.5225 112.4301 107.6257 107.9336 107.4734 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 8 9 15 8 9 15 8 9 15 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 53.4919 -67.5886 175.7829 178.4891 57.4087 -59.2198 -63.5965 175.3231 58.6946 -53.4761 -175.7479 67.6173 -178.442 59.2862 -57.3486 63.6112 -58.6606 -175.2954 56.6211 -179.9611 -61.6513 -179.8444 -56.4266 61.8832 -61.5951 61.8227 -179.8675 -55.6408 -178.4828 64.8238 65.115 -57.727 -174.4204 -178.5571 58.6009 -58.0925 55.6181 -64.8419 178.4703 178.5202 58.0602 -58.6276 -65.1538 174.3862 57.6984 57.716 176.8423 -63.0582 -67.4396 51.6867 171.7862 175.5717 -65.302 54.7976 -57.4517 -176.5804 63.3289 67.6755 -51.4532 -171.5439 -175.3408 65.5305 -54.5602 55.2957 177.7314 -64.9398 177.8081 -59.7562 57.5726 -65.2765 57.1592 174.488 -55.2892 -177.7257 64.9454 65.2778 -57.1586 -174.4876 -177.8132 59.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:8,9,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534727 0.000000 1.534602 2.527313 0.000000 1.527578 2.518826 2.518740 0.000000 2.533149 1.526955 2.950959 3.881680 0.000000 2.533171 2.951016 1.526985 3.881696 2.523111 0.000000 2.961086 2.525323 2.525366 4.365035 1.525465 1.525487 0.000000 2.510660 2.958963 3.872737 1.526898 4.382516 5.043763 5.277105 0.000000 2.510811 3.873082 2.925349 1.526939 5.043112 4.359062 5.257884 2.510775 0.000000 1.099616 2.144631 2.143131 2.152164 2.774446 2.773443 3.325462 2.736667 2.763179 0.000000 2.171991 1.097310 2.829450 2.734326 2.154733 3.381291 2.821748 3.273851 4.150559 3.060339 0.000000 2.184675 1.094696 3.485693 2.800593 2.125101 3.930645 3.447735 2.631046 4.216479 2.471473 1.764337 0.000000 2.185438 3.486109 1.094710 2.803264 3.929462 2.122439 3.445963 4.200659 2.597723 2.468991 3.844946 4.333906 0.000000 2.172236 2.830310 1.097350 2.734182 3.382281 2.155117 2.822727 4.167340 3.219055 3.059437 2.692223 3.844609 1.765243 0.000000 2.162698 2.758741 2.785126 1.098130 4.164930 4.182449 4.518874 2.133755 2.132783 3.064235 2.517275 3.154380 3.197185 2.547996 0.000000 3.478583 2.158432 3.937105 4.670841 1.095977 3.467710 2.156532 4.993495 5.959585 3.777883 2.448117 2.459491 4.962835 4.188998 4.814048 0.000000 2.823842 2.156559 3.375866 4.226568 1.097011 2.817519 2.154892 4.560017 5.247336 2.617380 3.057044 2.418160 4.171283 4.066404 4.747698 1.761978 0.000000 2.823970 3.375985 2.156641 4.226722 2.817437 1.097029 2.154800 5.233472 4.553236 2.616364 4.065634 4.173137 2.414730 3.057328 4.764090 3.815076 2.669217 0.000000 3.478535 3.937050 2.158485 4.670807 3.467613 1.095884 2.156469 5.960865 4.957936 3.776554 4.187797 4.963710 2.456825 2.448252 4.839753 4.289789 3.815085 1.761918 0.000000 3.946222 3.470128 3.470197 5.404095 2.157213 2.157282 1.095764 6.254881 6.239129 4.124404 3.818233 4.262935 4.260560 3.819160 5.608741 2.500155 2.451835 2.451723 2.500182 0.000000 3.386661 2.818764 2.818872 4.569389 2.154781 2.154802 1.097004 5.557932 5.525827 4.020881 2.672978 3.798418 3.797522 2.674133 4.454839 2.451186 3.056985 3.056926 2.451150 1.762092 0.000000 2.713834 3.224242 4.149268 2.182281 4.426989 5.138947 5.420280 1.095319 2.867398 2.483136 3.836789 2.748039 4.388657 4.688854 3.059668 5.089002 4.334337 5.098309 6.121810 6.293234 5.897607 0.000000 3.463873 3.998989 4.676417 2.170371 5.456244 5.969819 6.290499 1.095945 2.675994 3.698626 4.167077 3.673173 4.857600 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4.483417 2.878334 3.965264 3.097825 6.290199 5.260747 4.533311 5.268310 6.528410 6.063704 2.704625 3.120093 3.880439 0.000000 3.545305 4.776935 4.087662 2.197251 6.100852 5.577794 6.422183 2.703941 1.106050 3.801631 4.921067 4.940296 3.730583 4.222559 2.546123 6.952836 6.318395 5.796207 6.152566 7.453573 6.585626 3.114039 2.411903 3.707640 1.786843 0.000000 2.896182 4.331263 2.764334 2.219646 5.374000 4.214708 5.301181 3.505699 1.103896 3.254057 4.488786 4.868036 2.146675 2.920529 2.502018 6.341070 5.638432 4.503240 4.595999 6.277210 5.462639 3.879337 3.707653 4.383021 1.788608 1.781896 0.000000 2.8103759 1.0197262 0.7998679 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 3995 LenP2D= 14242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.944731405721 -353.029679383842 -0.084947978122 -353.247558123809 -0.217878739967 -353.248410350677 -0.000852226868 -353.249686911501 -0.001276560824 -353.249704472356 -0.000017560855 -353.249235803407 0.000468668949 -353.249236338008 -0.000000534602 -353.249236424340 -0.000000086331 -353.249236490621 -0.000000066281 -353.249236491103 -0.000000000482 -353.249236491155 -0.000000000052 -353.249236491152 0.000000000003 -353.249236491 13 3.517915005669e+02 -1.807947266507e+03 6.082530479402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33113695. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13403249e-02 -4.47380426e-04 2.26590793e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002998822 -0.000304732 0.011172685 0.005912103 0.001738414 -0.005481012 0.006417481 -0.001774685 -0.005541215 -0.006937417 -0.000297840 -0.007174285 0.003710120 0.001778999 0.002883440 0.003750717 -0.001510124 0.003006504 0.005707731 0.000006158 -0.001916840 -0.008357474 0.004010482 0.003321815 -0.008859632 -0.003907883 0.003461569 -0.002204706 0.000098778 -0.008540720 -0.001341502 -0.000613337 0.008324008 -0.006513664 0.004701750 -0.001182256 -0.006687417 -0.004419371 -0.001101513 -0.001352262 0.000343309 0.008321426 0.003288444 0.000207773 0.008328358 0.004000192 0.006877605 0.001426265 0.000101801 0.000455206 -0.008177711 0.000053692 -0.000296652 -0.008176935 0.003966372 -0.006982722 0.001335156 0.008130027 0.000004478 -0.001518074 0.000589924 -0.000075745 0.008219739 0.000960455 0.000965338 -0.007406088 -0.007321185 -0.000588033 0.000821283 0.003125898 0.005979130 0.001064633 0.001052287 -0.001394020 -0.007272353 -0.007388924 0.000699694 0.000687053 0.003198118 -0.005701968 0.001115069 0.011172685 0.004732050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -353.255590700631 -353.255601891767 -0.000011191137 -353.255601883143 0.000000008624 -353.255601911424 -0.000000028282 -353.255601911820 -0.000000000395 -353.255601911850 -0.000000000030 -353.255601911847 0.000000000003 -353.255601912 7 3.511753496292e+02 -1.791021919660e+03 6.001623528034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33111604. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 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 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 -9.892809 -9.887789 -9.881177 -9.881171 -9.880600 -9.878631 -9.878613 -9.873383 -9.873362 -0.747104 -0.705227 -0.656511 -0.642556 -0.603720 -0.543913 -0.532149 -0.490967 -0.482490 -0.418863 -0.395580 -0.377044 -0.375939 -0.365873 -0.356781 -0.352478 -0.328135 -0.322189 -0.303820 -0.295479 -0.288347 -0.287236 -0.284491 -0.269705 -0.259480 -0.242820 -0.240044 0.093099 0.095223 0.105332 0.110091 0.111043 0.116374 0.120004 0.138752 0.149213 0.150221 0.161827 0.170109 0.171944 0.174224 0.180815 0.188278 0.194906 0.197003 0.207556 0.209239 0.218822 0.226391 0.229365 0.234376 0.245737 0.250513 0.276697 0.291668 0.297559 0.312955 0.315324 0.322390 0.326002 0.349144 0.349687 0.357839 0.379580 0.385840 0.390080 0.409086 0.414331 0.443199 0.457920 0.477075 0.493315 0.508092 0.518606 0.522100 0.548986 0.560345 0.620047 0.665934 0.748293 0.766199 0.788560 0.851564 0.894861 0.944846 0.966092 0.968398 0.984369 1.035031 1.054905 1.069020 1.090413 1.091279 1.102529 1.124897 1.130470 1.142670 1.144424 1.162046 1.176865 1.212693 1.218831 1.266866 1.312205 1.320279 1.394450 1.472526 1.511592 22.463327 22.563496 22.614826 22.629702 22.652359 22.680453 22.689941 22.701210 22.706378 15.959811 15.959234 15.958336 15.958489 15.958330 15.957110 15.958170 15.956426 15.957429 1.283487 1.333840 1.386406 1.418913 1.341588 1.389291 1.378502 1.328592 1.031844 0.891224 0.934146 0.960962 1.076977 1.008619 1.034042 1.089675 1.008651 1.127922 1.233521 1.168795 1.184369 1.151896 1.232188 1.131933 1.064292 1.400452 1.372212 1.030189 1.122765 1.101423 0.982996 0.967714 1.030190 1.036858 0.784463 1.013484 0.978863 1.130049 1.342226 1.184634 1.210324 1.272270 0.954261 1.014055 1.247355 1.176532 1.456226 1.224931 1.301275 1.096685 1.231385 1.281932 1.314020 1.412866 1.442121 1.621202 1.301617 1.601162 1.433460 1.387770 1.393802 1.514725 1.379329 1.697164 1.255756 1.762926 1.751142 1.948288 2.242590 2.867147 2.256679 2.542008 2.259429 2.544996 2.250835 1.911268 2.100956 1.711914 1.683631 1.540699 2.288189 1.937760 3.008642 3.021550 3.102328 3.069391 3.070407 3.153393 3.134664 2.625824 3.067275 2.701007 2.820682 2.653058 2.743589 2.547876 2.587382 2.583349 2.688048 2.685254 2.665509 2.688682 2.640510 2.655440 2.662897 2.771546 2.892903 2.972712 57.420505 57.414554 57.411892 57.405772 57.399303 57.363670 57.389154 57.378095 57.389113 3.511753496292D+02 PT597.300S 2017-04-21T08:28:54.000+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 C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.029465 -0.482712 -0.483457 -0.047998 -0.425498 -0.426855 -0.388371 -0.761557 -0.763923 0.209053 0.199768 0.218045 0.220449 0.200574 0.214570 0.198704 0.196032 0.195830 0.198746 0.200804 0.192889 0.211425 0.211077 0.229299 0.212098 0.210799 0.230746 0.00000 -9.87863 -9.87861 -9.87338 -9.87336 -0.74710 -0.70523 -0.65651 -0.64256 -0.60372 -0.54391 -0.53215 -0.49097 -0.48249 -0.41886 -0.39558 -0.37704 -0.37594 -0.36587 -0.35678 -0.35248 -0.32814 -0.32219 -0.30382 -0.29548 -0.28835 -0.28724 -0.28449 -0.26970 -0.25948 -0.24282 -0.24004 0.09310 0.09522 0.10533 0.11009 0.11104 0.11637 0.12000 0.13875 0.14921 0.15022 0.16183 0.17011 0.17194 0.17422 0.18082 0.18828 0.19491 0.19700 0.20756 0.20924 0.21882 0.22639 0.22937 0.23438 0.24574 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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 -9.89281 -9.88779 -9.88118 -9.88117 -9.88060 -9.87863 -9.87861 -9.87338 -9.87336 -0.74710 -0.70523 -0.65651 -0.64256 -0.60372 -0.54391 -0.53215 -0.49097 -0.48249 -0.41886 -0.39558 -0.37704 -0.37594 -0.36587 -0.35678 -0.35248 -0.32814 -0.32219 -0.30382 -0.29548 -0.28835 -0.28724 -0.28449 -0.26970 -0.25948 -0.24282 -0.24004 0.09310 0.09522 0.10533 0.11009 0.11104 0.11637 0.12000 0.13875 0.14921 0.15022 0.16183 0.17011 0.17194 0.17422 0.18082 0.18828 0.19491 0.19700 0.20756 0.20924 0.21882 0.22639 0.22937 0.23438 0.24574 0.25051 0.27670 0.29167 0.29756 0.31296 0.31532 0.32239 0.32600 0.34914 0.34969 0.35784 0.37958 0.38584 0.39008 0.40909 0.41433 0.44320 0.45792 0.47708 0.49332 0.50809 0.51861 0.52210 0.54899 0.56034 0.62005 0.66593 0.74829 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-0.24218 -0.16310 0.30644 -0.90953 0.12732 -1.06271 -0.01549 -0.21685 -0.07064 1.13314 -0.86431 -0.00240 0.11941 0.09642 -0.17527 0.12671 0.33238 -0.04067 0.02104 -0.40870 0.01498 -0.39564 -0.76345 0.15650 -0.11154 -0.55558 -0.28539 0.38754 -0.96502 0.60466 -0.21234 0.17752 -0.47575 0.57213 -0.72442 0.47159 -1.07112 0.86778 1.17620 -0.67862 -0.68749 -1.02230 -0.19285 0.00076 -0.19773 -0.35816 0.90108 0.62242 0.31779 1.21065 0.30630 -0.35080 0.22473 -0.04256 0.05743 -0.01410 -0.09584 -0.09455 0.00581 0.07992 0.00780 0.01723 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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 1.17437 0.81411 0.72325 0.56138 0.85745 0.85419 0.88831 0.00331 -0.01736 0.11223 1.17430 0.81420 0.72159 0.63912 0.86779 0.88878 0.89852 0.08163 0.16702 0.20309 1.17430 0.81420 0.72158 0.63924 0.86773 0.88886 0.89850 0.08136 0.16727 0.20325 1.17437 0.81413 0.72391 0.56371 0.85538 0.84667 0.89504 0.04745 -0.01457 0.13166 1.17430 0.81424 0.72209 0.63081 0.86388 0.88617 0.90162 0.08897 0.13127 0.19229 1.17431 0.81424 0.72209 0.63083 0.86390 0.88611 0.90165 0.08907 0.13114 0.19232 1.17431 0.81428 0.72387 0.61996 0.89461 0.85550 0.90167 0.15261 0.05736 0.18586 1.17426 0.81430 0.72419 0.70226 0.90214 0.89024 0.90806 0.21214 0.18081 0.23005 1.17426 0.81430 0.72418 0.70240 0.90215 0.89011 0.90819 0.21197 0.18049 0.23056 0.51460 0.30429 0.51266 0.30091 0.51763 0.27440 0.51764 0.27410 0.51266 0.30086 0.51590 0.29150 0.51525 0.29075 0.51343 0.29748 0.51342 0.29750 0.51524 0.29074 0.51550 0.28722 0.51339 0.30032 0.51007 0.28451 0.51134 0.28057 0.51394 0.26107 0.51007 0.28446 0.51133 0.28062 0.51394 0.26099 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.028747 -0.456032 -0.456288 -0.037745 -0.405641 -0.405649 -0.380030 -0.738451 -0.738605 0.181114 0.186425 0.207972 0.208259 0.186473 0.192598 0.194002 0.189092 0.189077 0.194017 0.197286 0.186292 0.205420 0.208090 0.224986 0.205470 0.208048 0.225073 0.00000 1.27787702e-02 -1.14235861e-04 1.01169519e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0325 -0.0003 0.0257 0.0414 -59.9133 -59.7525 -58.3757 -0.0006 -0.1646 0.0021 -0.5661 -0.4054 0.9715 -0.0006 -0.1646 0.0021 6.3610 0.1968 0.1639 4.2213 0.0668 1.6670 2.6310 0.0488 1.2776 -0.0067 -1449.1013 -548.0046 -139.4036 -0.2390 -18.0672 -0.2178 0.2463 -3.2859 0.2832 -343.9953 -268.2801 -118.3328 0.1119 -1.0950 -0.0486 0 -353.2556019 5.612E-9 2.793E-5 -0.4209138,-0.3013816,0.7222954,-0.000438,-0.1224023,0.0015755 C01 [X(C9H18)] 0.0127788 -0.0001142 0.010117 @ -0.000057025 0.000011053 -0.000003194 0.000004754 -0.000015505 0.000033429 -0.000048674 0.000026446 0.000056582 0.000114145 -0.000000127 0.000018782 0.000014663 -0.000033521 -0.000017270 0.000026580 0.000046645 -0.000039992 -0.000035267 -0.000005699 0.000029525 -0.000014618 -0.000017825 -0.000046246 0.000049406 0.000032865 -0.000055359 0.000018552 -0.000009931 -0.000008784 -0.000000264 0.000013166 0.000004288 0.000014364 0.000017378 -0.000026889 -0.000038963 -0.000039823 -0.000024660 0.000000437 -0.000002308 -0.000005814 -0.000014834 -0.000010940 0.000001347 0.000008680 0.000019016 0.000034186 -0.000002029 0.000019840 -0.000018704 0.000000623 -0.000022408 -0.000020178 0.000002980 -0.000019081 0.000037859 0.000010669 -0.000001929 -0.000016667 0.000017866 0.000000432 0.000040954 0.000000531 0.000008740 -0.000017288 -0.000042421 0.000001093 0.000003711 -0.000016371 0.000022596 0.000019110 -0.000000238 0.000003687 -0.000008796 -0.000039049 -0.000003128 0.000012456 0.000025502 -0.000040732 0.000017612 108.0963 AuxInfo=1/0/N:8,9,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000012763 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24930.inp" -scrdir="/scratch/" chk=000012763-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 000012763 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000077 0.000028 0.010681 0.002559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.846996e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.4286159525 126 288 126 36 36 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 27 27 27 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 0 108.0963 AuxInfo=1/0/N:8,9,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554176 0.000000 1.554183 2.537938 0.000000 1.564557 2.586175 2.587004 0.000000 2.583938 1.547884 2.972610 3.973815 0.000000 2.583907 2.972398 1.547897 3.974333 2.537422 0.000000 3.030985 2.558100 2.558316 4.474741 1.545097 1.545106 0.000000 2.585702 3.055555 3.968433 1.549972 4.506846 5.169396 5.415910 0.000000 2.586469 3.968401 3.055752 1.550007 5.170146 4.507923 5.416414 2.526197 0.000000 1.114923 2.172707 2.172736 2.175012 2.836426 2.836531 3.414454 2.811744 2.814577 0.000000 2.179761 1.111734 2.822427 2.791631 2.181691 3.389292 2.837636 3.354586 4.235656 3.086731 0.000000 2.197383 1.105932 3.504746 2.830342 2.177452 3.974786 3.507516 2.690631 4.272251 2.500204 1.779977 0.000000 2.197333 3.504677 1.105903 2.831865 3.974717 2.177291 3.507542 4.272093 2.691820 2.499958 3.837379 4.357850 0.000000 2.179924 2.822852 1.111748 2.792386 3.390071 2.181787 2.838313 4.237143 3.352697 3.086853 2.652281 3.837663 1.779979 0.000000 2.171433 2.807913 2.810878 1.112941 4.232372 4.234241 4.587557 2.168059 2.168193 3.078901 2.553912 3.175935 3.180819 2.557279 0.000000 3.536506 2.188221 3.980769 4.770023 1.107783 3.504593 2.193150 5.109595 6.092620 3.838931 2.501548 2.504446 5.025777 4.220982 4.899683 0.000000 2.862870 2.180653 3.380143 4.305804 1.110284 2.810958 2.175822 4.689465 5.352602 2.663693 3.094724 2.491163 4.201914 4.068182 4.808952 1.779849 0.000000 2.862870 3.380020 2.180572 4.306349 2.810878 1.110288 2.175750 5.350856 4.691790 2.663838 4.067584 4.202223 2.490660 3.094714 4.810701 3.823282 2.628071 0.000000 3.536503 3.980544 2.188257 4.770815 3.504594 1.107785 2.193158 6.092308 5.110396 3.839076 4.220115 5.025789 2.504466 2.501501 4.902522 4.356780 3.823353 1.779830 0.000000 4.038187 3.520244 3.520392 5.532523 2.193118 2.193110 1.107589 6.418252 6.419131 4.243705 3.847653 4.348020 4.347903 3.848231 5.691469 2.538992 2.500725 2.500613 2.538944 0.000000 3.433287 2.837196 2.837523 4.654229 2.180062 2.180089 1.110031 5.662624 5.662134 4.090682 2.664823 3.835439 3.835781 2.665704 4.495986 2.508501 3.090991 3.090956 2.508569 1.781436 0.000000 2.825585 3.378185 4.273034 2.200297 4.620482 5.309900 5.623536 1.107863 2.837867 2.596614 3.971286 2.884766 4.480879 4.788050 3.097725 5.273092 4.535487 5.259463 6.289740 6.530356 6.066772 0.000000 3.544895 4.085764 4.777641 2.197269 5.575706 6.100813 6.421121 1.106048 2.705783 3.800808 4.221386 3.727189 4.942072 4.922122 2.544467 6.149865 5.793831 6.318203 6.953362 7.452326 6.584775 1.786855 0.000000 2.893118 2.761079 4.330453 2.219653 4.209609 5.371009 5.298124 1.103911 3.505997 3.246976 2.922731 2.139826 4.867256 4.491385 2.503359 4.591357 4.495299 5.633173 6.339255 6.273193 5.462098 1.788615 1.781949 0.000000 2.824679 4.273389 3.373461 2.200485 5.309984 4.616991 5.621352 2.840084 1.107875 2.598230 4.787046 4.483417 2.878334 3.965264 3.097825 6.290199 5.260747 4.533311 5.268309 6.528410 6.063704 2.704624 3.120092 3.880439 0.000000 3.545304 4.776934 4.087661 2.197250 6.100852 5.577794 6.422183 2.703941 1.106049 3.801631 4.921067 4.940296 3.730583 4.222559 2.546124 6.952836 6.318395 5.796207 6.152566 7.453574 6.585625 3.114038 2.411903 3.707639 1.786843 0.000000 2.896182 4.331262 2.764334 2.219647 5.374001 4.214709 5.301182 3.505699 1.103895 3.254057 4.488787 4.868037 2.146675 2.920529 2.502019 6.341070 5.638433 4.503240 4.595999 6.277211 5.462639 3.879336 3.707652 4.383020 1.788607 1.781896 0.000000 C9H18 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 0 108.0963 AuxInfo=1/0/N:8,9,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8103760 1.0197262 0.7998679 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= 4095 NPrTT= 19944 LenC2= 3995 LenP2D= 14242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.975907872095 -353.054098430356 -0.078190558261 -353.254030012668 -0.199931582313 -353.254581831427 -0.000551818759 -353.255840368330 -0.001258536903 -353.255857723095 -0.000017354765 -353.255595479241 0.000262243854 -353.255595754242 -0.000000275001 -353.255595871181 -0.000000116939 -353.255595909412 -0.000000038231 -353.255595909824 -0.000000000412 -353.255595909894 -0.000000000070 -353.255595909890 0.000000000004 -353.255595910 13 3.511753735737e+02 -1.791021950292e+03 6.001623648558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33111820. IVT= 67960 IEndB= 67960 NGot= 402653184 MDV= 370573224 LenX= 370573224 LenY= 370556907 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33119080. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.86D-15 1.19D-09 XBig12= 7.92D+01 3.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.86D-15 1.19D-09 XBig12= 2.55D+00 4.21D-01. 81 vectors produced by pass 2 Test12= 3.86D-15 1.19D-09 XBig12= 4.57D-03 8.69D-03. 81 vectors produced by pass 3 Test12= 3.86D-15 1.19D-09 XBig12= 5.92D-07 8.39D-05. 29 vectors produced by pass 4 Test12= 3.86D-15 1.19D-09 XBig12= 2.99D-11 6.30D-07. 3 vectors produced by pass 5 Test12= 3.86D-15 1.19D-09 XBig12= 1.46D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 356 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.283 0.000 93.709 -0.189 0.000 80.127 147.522 0.001 142.887 -0.266 0.000 144.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.400S 2017-04-21T08:32:23.000+02:00 -9.89281 -9.88779 -9.88118 -9.88117 -9.88060 -9.87863 -9.87861 -9.87338 -9.87336 -0.74710 -0.70523 -0.65651 -0.64256 -0.60372 -0.54391 -0.53215 -0.49097 -0.48249 -0.41886 -0.39558 -0.37704 -0.37594 -0.36587 -0.35678 -0.35248 -0.32813 -0.32219 -0.30382 -0.29548 -0.28835 -0.28724 -0.28449 -0.26970 -0.25948 -0.24282 -0.24004 0.09310 0.09522 0.10533 0.11009 0.11104 0.11637 0.12000 0.13875 0.14921 0.15022 0.16183 0.17011 0.17194 0.17422 0.18082 0.18828 0.19491 0.19700 0.20756 0.20924 0.21882 0.22639 0.22936 0.23438 0.24574 0.25051 0.27670 0.29167 0.29756 0.31296 0.31532 0.32239 0.32600 0.34914 0.34969 0.35784 0.37958 0.38584 0.39008 0.40908 0.41433 0.44320 0.45792 0.47708 0.49332 0.50809 0.51861 0.52210 0.54899 0.56035 0.62005 0.66593 0.74829 0.76620 0.78856 0.85157 0.89486 0.94485 0.96609 0.96840 0.98437 1.03503 1.05491 1.06902 1.09041 1.09128 1.10253 1.12490 1.13047 1.14267 1.14442 1.16205 1.17687 1.21269 1.21883 1.26687 1.31220 1.32028 1.39445 1.47252 1.51159 22.46333 22.56350 22.61483 22.62970 22.65236 22.68045 22.68994 22.70121 22.70638 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.028767 -0.456034 -0.456290 -0.037775 -0.405648 -0.405654 -0.380016 -0.738432 -0.738588 0.181107 0.186424 0.207973 0.208261 0.186472 0.192602 0.194003 0.189091 0.189077 0.194018 0.197284 0.186287 0.205416 0.208088 0.224985 0.205467 0.208046 0.225071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.209874 -0.061636 -0.061557 0.154827 -0.022554 -0.022560 0.003555 -0.099944 -0.100005 0.00000 1.28736862e-02 1.32120478e-04 -9.99611421e-03 1.08283442e+02 -3.66945176e-04 9.37091565e+01 -1.89239380e-01 -4.81712694e-04 8.01266583e+01 -23.1689 -0.0005 -0.0004 0.0003 7.2867 17.6012 46.3173 104.3959 165.4768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0195 104.3627 165.4278 209.6852 214.1317 230.4909 295.5087 328.4904 383.0654 390.7537 426.0149 426.8449 476.0940 517.7418 768.1527 779.1356 830.1003 853.2375 871.2814 887.9861 910.2781 914.0273 941.5161 956.0246 989.2149 1052.4035 1054.6981 1066.9314 1086.0918 1113.7446 1126.3407 1164.7673 1171.9185 1191.8686 1232.2729 1256.7156 1257.3074 1275.0715 1296.7824 1311.3815 1319.4521 1325.2408 1336.3496 1336.5113 1339.9701 1359.7994 1376.5808 1393.8839 1456.0684 1460.5850 1460.7933 1467.4851 1468.0440 1475.3368 1475.5964 1482.3682 1494.5605 2919.0130 2943.4395 2948.9974 2958.5510 2961.4371 2961.6945 2964.6038 2968.1944 2971.4168 3021.0433 3022.4361 3030.8692 3031.0201 3040.5181 3056.9258 3064.0828 3074.8673 3078.8806 2.3715 2.4157 1.5187 1.1831 1.7430 1.6066 1.8036 2.5600 1.7956 2.9056 2.2196 3.0183 2.3632 1.5525 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