Gaussian 09 GINC-KIMIK2034 CBGUSER 000096679 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,11,10,12,4,8,5,6,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24123.inp" -scrdir="/scratch/" chk=000096679.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 000096679 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 25 8 36 4 5 6 7 19 20 9 11 10 12 8 21 22 23 24 13 26 14 27 15 28 16 29 17 30 18 31 17 32 18 33 34 35 1.4405 0.9728 1.4203 0.9724 1.56 1.5377 1.5356 1.5415 1.0988 1.0977 1.3724 1.3723 1.3734 1.3732 1.5255 1.0968 1.0957 1.0948 1.0944 1.3949 1.0852 1.3949 1.0852 1.3949 1.0821 1.3949 1.0842 1.3948 1.0861 1.3948 1.086 1.3949 1.0863 1.3949 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 5 3 3 3 7 7 19 3 3 9 3 3 10 4 4 4 8 8 21 2 2 2 7 7 23 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 36 4 5 6 5 6 6 7 19 20 19 20 20 9 11 11 10 12 12 8 21 22 21 22 22 7 23 24 23 24 24 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 108.2492 107.5466 105.1914 106.4331 110.1331 114.1875 110.5547 110.1124 114.2553 109.6468 110.8101 107.1296 107.0082 107.7222 118.332 118.3315 123.3365 118.4089 118.41 123.1811 111.9655 110.2104 111.1484 109.2155 108.1171 105.9773 109.9709 108.4381 108.0237 111.2716 110.7832 108.256 118.334 122.4741 119.1906 118.4151 122.4741 119.1103 118.3327 124.841 116.8264 118.4118 123.6672 117.9208 119.9936 120.0114 119.9949 119.9944 120.0113 119.9942 119.9984 120.0537 119.9479 119.9954 120.0358 119.9687 120.0047 119.9951 120.0001 120.0022 120.0013 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 36 36 36 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 21 21 21 22 22 22 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 5 6 7 23 24 7 19 20 7 19 20 7 19 20 9 11 9 11 9 11 10 12 10 12 10 12 8 21 22 8 21 22 8 21 22 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 2 23 24 2 23 24 2 23 24 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 35 -70.2615 51.254 170.5925 59.9999 -61.8734 -178.9854 -63.2175 57.0395 175.8204 -179.5329 -59.2759 59.505 55.6466 175.9036 -65.3155 59.3546 -120.6292 174.9475 -5.0363 -59.9974 120.0188 -177.0746 2.9492 67.1056 -112.8705 -60.0017 120.0221 -179.5225 58.6984 -58.4892 58.8252 -62.9539 179.8584 -56.4761 -178.2551 64.5572 -179.9777 -0.3993 0.0052 179.5836 179.9818 -0.0259 -0.001 179.9913 -179.9807 -0.2318 -0.0057 179.7432 179.9905 0.1762 0.0155 -179.7988 -179.1433 -58.9716 61.5137 -56.7952 63.3765 -176.1382 58.0861 178.2577 -61.2569 -0.0085 179.9008 -179.6011 0.3083 0.0029 179.9324 -179.7546 0.1748 0.0002 179.9986 -179.9927 0.0058 -0.0225 -179.9496 179.8026 -0.1245 0.0079 179.978 -179.9015 0.0687 -0.0104 179.9729 -179.9399 0.0435 -0.0037 -179.9738 179.9979 0.0277 0.0204 -179.963 179.9475 -0.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9565 LenP2D= 31396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00230 0.00298 0.00429 0.00461 0.00636 0.01205 0.01512 0.01590 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02161 0.02168 0.02215 0.02220 0.02246 0.02300 0.02319 0.02328 0.02351 0.02434 0.03573 0.03681 0.04745 0.04834 0.04983 0.05354 0.05737 0.08015 0.08174 0.08342 0.08815 0.11785 0.12176 0.12419 0.13967 0.14897 0.15925 0.15996 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16045 0.16126 0.16347 0.17607 0.18921 0.21865 0.21992 0.21998 0.22006 0.22024 0.22162 0.22436 0.23222 0.23689 0.25466 0.26291 0.27184 0.28521 0.29546 0.30175 0.32347 0.33836 0.34028 0.34108 0.34214 0.34322 0.34428 0.35247 0.35250 0.35265 0.35268 0.35269 0.35274 0.35369 0.35446 0.35579 0.36017 0.38645 0.42044 0.42507 0.42657 0.43515 0.44002 0.46425 0.46491 0.46533 0.46959 0.49164 0.49921 0.50234 0.52822 0.52852 0.53657 RFO step: Lambda=-1.04017392D-07. 1 2 3 0.00178287 0.00000198 0.00000000 0.00000120 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.81915 1.87255 2.78238 1.87248 2.94493 2.91873 2.91030 2.91583 2.09902 2.09332 2.68620 2.67710 2.67910 2.67372 2.90752 2.09599 2.08853 2.10393 2.08635 2.66346 2.06993 2.66749 2.07288 2.67461 2.06834 2.67257 2.06544 2.67612 2.07090 2.67387 2.07105 2.66746 2.07108 2.67056 2.07140 2.07070 2.07087 1.87578 1.89364 1.89157 1.88460 1.84917 1.97186 1.92653 1.93494 1.98134 1.89051 1.90656 1.91188 1.90287 1.86727 2.05737 2.15606 2.06970 2.08473 2.11875 2.07938 1.95061 1.89978 1.92668 1.91630 1.89985 1.86886 1.96545 1.92973 1.81659 1.92319 1.93717 1.88793 2.10941 2.07232 2.10146 2.10453 2.09049 2.08800 2.10554 2.10372 2.07392 2.09923 2.07522 2.10870 2.09685 2.09211 2.09422 2.09677 2.09085 2.09554 2.09979 2.08898 2.09442 2.10177 2.08780 2.09362 2.08508 2.09931 2.09879 2.08467 2.09836 2.10015 -1.30620 0.83541 2.90934 0.96333 -1.19655 3.06301 -1.01070 1.11682 -3.13831 -3.09841 -0.97088 1.05717 1.00718 3.13471 -1.12042 0.92067 -2.20870 3.01238 -0.11699 -1.09779 2.05602 -2.99575 0.17338 1.24313 -1.87093 -0.95540 2.21373 2.98146 0.86193 -1.18456 0.86587 -1.25366 2.98304 -1.17207 2.99159 0.94510 -3.12688 0.01885 0.00311 -3.13435 3.12752 -0.01415 -0.00177 3.13975 -3.10779 0.05364 0.00689 -3.11486 3.11176 -0.03847 -0.00238 3.13057 3.10076 -1.01893 1.07199 -1.07247 1.09103 -3.10125 0.96813 3.13163 -1.06064 -0.00213 -3.14006 3.13526 -0.00267 -0.00471 -3.13827 3.11707 -0.01649 -0.00056 3.14044 3.14111 -0.00108 -0.00433 3.13934 -3.13711 0.00655 -0.00025 -3.13938 3.13768 -0.00146 -0.00202 -3.13879 3.13151 -0.00525 0.00158 3.14072 -3.13941 -0.00027 0.00653 -3.13990 -3.13714 -0.00039 -0.00005 0.00001 -0.00003 0.00001 -0.00007 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00009 2.81912 1.87259 2.78230 1.87253 2.94461 2.91890 2.91031 2.91578 2.09900 2.09333 2.68628 2.67722 2.67922 2.67378 2.90753 2.09600 2.08857 2.10395 2.08637 2.66341 2.06995 2.66741 2.07292 2.67454 2.06837 2.67251 2.06546 2.67612 2.07088 2.67390 2.07104 2.66745 2.07107 2.67052 2.07140 2.07070 2.07087 1.87589 1.89364 1.89151 1.88456 1.84918 1.97195 1.92668 1.93478 1.98120 1.89067 1.90639 1.91192 1.90305 1.86721 2.05735 2.15622 2.06954 2.08471 2.11893 2.07923 1.95055 1.89975 1.92664 1.91630 1.90001 1.86884 1.96562 1.92964 1.81669 1.92313 1.93701 1.88795 2.10951 2.07227 2.10140 2.10461 2.09044 2.08796 2.10560 2.10358 2.07401 2.09930 2.07494 2.10891 2.09683 2.09207 2.09428 2.09676 2.09083 2.09558 2.09982 2.08893 2.09443 2.10179 2.08775 2.09365 2.08506 2.09935 2.09878 2.08465 2.09837 2.10016 -1.30789 0.83378 2.90751 0.95967 -1.20020 3.05932 -1.01114 1.11645 -3.13876 -3.09881 -0.97122 1.05676 1.00681 3.13440 -1.12081 0.92286 -2.20593 3.01452 -0.11426 -1.09551 2.05889 -2.99628 0.17231 1.24259 -1.87201 -0.95605 2.21254 2.98141 0.86194 -1.18447 0.86569 -1.25378 2.98299 -1.17229 2.99142 0.94500 -3.12622 0.01960 0.00322 -3.13414 3.12685 -0.01517 -0.00186 3.13932 -3.10849 0.05299 0.00672 -3.11498 3.11240 -0.03764 -0.00227 3.13087 3.10216 -1.01756 1.07324 -1.07116 1.09231 -3.10007 0.96951 3.13298 -1.05940 -0.00211 -3.14008 3.13518 -0.00279 -0.00460 -3.13829 3.11713 -0.01656 -0.00060 3.14041 3.14140 -0.00077 -0.00431 3.13931 -3.13729 0.00633 -0.00040 -3.13943 3.13756 -0.00147 -0.00201 -3.13871 3.13166 -0.00505 0.00175 3.14078 -3.13927 -0.00023 0.00644 -3.14004 -3.13718 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.007229 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.397103e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 25 8 36 4 5 6 7 19 20 9 11 10 12 8 21 22 23 24 13 26 14 27 15 28 16 29 17 30 18 31 17 32 18 33 34 35 1.4918 0.9909 1.4724 0.9909 1.5584 1.5445 1.5401 1.543 1.1108 1.1077 1.4215 1.4167 1.4177 1.4149 1.5386 1.1091 1.1052 1.1134 1.104 1.4094 1.0954 1.4116 1.0969 1.4153 1.0945 1.4143 1.093 1.4161 1.0959 1.415 1.096 1.4116 1.096 1.4132 1.0961 1.0958 1.0959 -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 = -0.0001|-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 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 3 8 1 1 1 4 4 5 3 3 3 7 7 19 3 3 9 3 3 10 4 4 4 8 8 21 2 2 2 7 7 23 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 36 4 5 6 5 6 6 7 19 20 19 20 20 9 11 11 10 12 12 8 21 22 21 22 22 7 23 24 23 24 24 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 107.4741 108.4973 108.3789 107.9797 105.9495 112.9792 110.3823 110.864 113.5225 108.3182 109.2379 109.5429 109.0265 106.987 117.8785 123.533 118.5849 119.4465 121.3953 119.1397 111.7616 108.8496 110.3907 109.796 108.8535 107.0776 112.6117 110.5651 104.083 110.1909 110.9915 108.1703 120.8601 118.735 120.4046 120.5806 119.7762 119.6335 120.6388 120.5344 118.8268 120.277 118.9016 120.8195 120.1408 119.8689 119.99 120.1358 119.7971 120.0655 120.3089 119.6898 120.0013 120.4224 119.622 119.9555 119.4663 120.2816 120.2519 119.4428 120.2271 120.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 36 36 36 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 21 21 21 22 22 22 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 5 6 7 23 24 7 19 20 7 19 20 7 19 20 9 11 9 11 9 11 10 12 10 12 10 12 8 21 22 8 21 22 8 21 22 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 2 23 24 2 23 24 2 23 24 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 -74.84 47.8657 166.6932 55.1949 -68.5572 175.4978 -57.9091 63.9891 -179.8121 -177.5258 -55.6275 60.5713 57.7074 179.6056 -64.1956 52.7505 -126.5493 172.5967 -6.7031 -62.8989 117.8013 -171.644 9.9339 71.226 -107.1961 -54.7402 126.8377 170.825 49.3849 -67.8701 49.6107 -71.8294 170.9156 -67.1545 171.4054 54.1504 -179.1571 1.0797 0.1782 -179.5849 179.1939 -0.8106 -0.1013 179.8942 -178.0632 3.0734 0.3948 -178.4685 178.2907 -2.2044 -0.1362 179.3687 177.6605 -58.3802 61.4204 -61.4482 62.5112 -177.6883 55.4699 179.4292 -60.7703 -0.1219 -179.9121 179.6373 -0.1529 -0.27 -179.8097 178.595 -0.9448 -0.0318 179.9337 179.9726 -0.0618 -0.2481 179.8707 -179.7434 0.3754 -0.0141 -179.8735 179.7758 -0.0836 -0.116 -179.8392 179.4225 -0.3007 0.0904 179.9498 -179.8751 -0.0157 0.374 -179.903 -179.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,11,10,12,4,8,5,6,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207225 0.000000 1.440455 5.017932 0.000000 2.384556 3.786243 1.559977 0.000000 2.385950 6.353362 1.537726 2.600737 0.000000 2.440445 5.275669 1.535616 2.544364 2.519262 0.000000 2.958929 2.413439 2.604857 1.541456 3.981975 3.037727 0.000000 4.342081 1.420333 3.953147 2.542149 5.142787 4.447967 1.525535 0.000000 2.899783 7.509805 2.500247 3.861060 1.372417 3.029703 5.099999 6.383754 0.000000 3.709436 5.701678 2.500218 3.116029 3.030916 1.373394 3.680641 4.834582 3.573448 0.000000 3.436615 6.554907 2.500166 2.838659 1.372327 3.558584 4.376758 5.203896 2.415964 3.723088 0.000000 2.689467 5.584582 2.500086 3.528901 3.560219 1.373220 3.572534 5.050515 3.723065 2.415840 4.764632 0.000000 4.194954 8.722440 3.782123 4.974356 2.376268 4.325115 6.336149 7.515098 1.394949 4.619833 2.789830 5.059489 0.000000 4.816248 6.389496 3.782036 4.391925 4.326093 2.378025 4.655575 5.749483 4.619712 1.394853 5.059382 2.789766 5.590615 0.000000 4.582436 7.915100 3.781970 4.230055 2.376108 4.710637 5.769881 6.542426 2.789720 4.736405 1.394872 5.868396 2.416042 5.958961 0.000000 4.082809 6.285406 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3.916796 5.352776 2.166801 6.358652 3.434080 6.403434 2.345099 2.229052 4.684426 4.600713 4.547617 4.491288 3.810493 4.343022 3.273336 0.000000 2.281093 5.557085 2.768946 3.734421 3.950959 2.165937 3.572055 5.061818 4.101543 3.428357 5.271989 1.092983 5.475247 3.917819 6.403232 2.186011 6.494333 3.448041 4.476435 4.450088 3.089911 3.368902 5.553235 5.706518 3.229848 3.414331 4.334288 5.610844 0.000000 4.924177 9.779220 4.715322 6.018804 3.452088 5.112049 7.296366 8.541801 2.173918 5.397501 3.918324 5.766346 1.095872 6.264467 3.436653 6.581172 2.181246 6.813214 6.094903 6.236642 7.296632 7.567316 8.541633 8.789416 4.808712 2.509578 5.264806 5.012665 5.921160 0.000000 5.860405 7.344491 4.729448 5.208800 5.072110 3.447396 5.572603 6.660050 5.418000 2.175125 5.620644 3.920826 6.224786 1.095951 6.403040 3.437621 6.681786 2.181050 6.229703 4.722210 6.165317 4.809870 7.494381 6.418088 6.655909 5.386204 2.498610 5.766281 5.013705 6.764397 0.000000 5.701118 8.562878 4.784221 4.978765 3.449107 5.725431 6.512125 7.098192 3.914194 5.608011 2.177369 7.034071 3.437552 6.831679 1.095968 8.043017 2.177321 7.963207 4.657317 4.660083 7.012492 7.006213 6.896776 6.920056 5.365478 5.009495 4.769928 2.485926 7.392983 4.345434 7.054439 0.000000 4.723040 6.824608 4.751544 5.599909 5.778498 3.443156 5.252189 6.626723 5.772317 3.914438 7.032643 2.175806 7.001386 3.437348 8.075760 1.096138 8.068433 2.178447 6.560560 5.967347 5.029825 4.547599 7.394407 7.058669 5.694378 5.012421 5.011128 7.363726 2.516077 7.283907 4.346230 9.047833 0.000000 6.079292 10.143937 5.488481 6.306590 3.945432 6.194168 7.809106 8.739099 3.442518 6.184545 3.445739 7.246884 2.184287 7.224759 2.179839 8.150319 1.095766 8.148792 6.137317 6.232496 8.067846 8.210477 8.598404 8.755967 5.766500 4.351514 5.604118 4.336858 7.531202 2.516454 7.499027 2.511615 9.034219 0.000000 6.081497 7.624800 5.478550 6.166447 6.209110 3.939083 6.065481 7.302662 6.301259 3.443256 7.173641 3.447608 7.317144 2.182708 8.083134 2.182226 8.152981 1.095859 7.246824 6.075812 6.293042 5.158658 8.210239 7.360172 7.034531 5.824176 4.345774 7.429704 4.356329 7.651964 2.515703 8.918412 2.513913 9.029084 0.000000 5.026311 0.990874 5.134904 4.098515 6.531116 5.460238 2.651988 2.018772 7.619796 6.232735 7.004365 5.476208 8.909936 6.921821 8.394093 6.253426 9.258061 6.934376 4.314627 4.633673 2.509495 2.935976 2.448748 2.874142 5.344997 7.577017 6.581610 6.470040 5.230704 9.767229 7.694031 8.915350 6.594274 10.324262 7.710184 0.000000 0.4815623 0.3057694 0.2214240 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9514 LenP2D= 31131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.550754638105 -769.658331677952 -0.107577039847 -769.874072708555 -0.215741030603 -769.885234595367 -0.011161886812 -769.890033131520 -0.004798536153 -769.890486845619 -0.000453714099 -769.890515061570 -0.000028215952 -769.890518737884 -0.000003676314 -769.890467450379 0.000051287505 -769.890467646297 -0.000000195918 -769.890467676390 -0.000000030093 -769.890467876426 -0.000000200036 -769.890467879934 -0.000000003507 -769.890467880094 -0.000000000160 -769.890467880126 -0.000000000032 -769.890467880160 -0.000000000035 -769.890467880 16 7.672010476713e+02 -4.368215364844e+03 1.543924491394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01621215e+00 -3.67687757e-01 -2.00096020e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014111035 0.018818462 -0.027053851 -0.031563628 0.001577754 0.011948943 -0.001381078 -0.010057805 0.016110054 -0.007551570 0.006201220 0.003325922 -0.059235898 -0.004890310 0.001232608 0.018265316 -0.049826265 -0.024448374 0.009423480 0.003034501 0.002077241 0.017990693 0.001856233 -0.000294922 0.022190384 0.017351618 -0.012115020 -0.000892277 0.010194671 0.024738300 0.020917628 -0.017362362 0.018652292 -0.013641114 0.020379968 -0.018756974 0.006849252 0.009117674 -0.007470202 0.000725074 0.003193312 0.013324658 0.008847130 -0.008178137 0.007865898 -0.005602006 0.009448570 -0.006038344 0.013612257 -0.002369423 0.004491084 -0.005458185 0.013234383 0.002446444 0.006614148 -0.005441738 -0.000824745 0.002341266 0.000177547 0.006568739 0.001044942 -0.000452394 -0.008540993 -0.001649929 0.005434751 0.003230033 0.010841695 -0.010216642 -0.000633290 -0.002795230 0.000721348 0.006125598 0.007648639 -0.011335351 -0.004507344 -0.006324844 0.002857369 -0.002704910 0.004459029 -0.005503365 0.002463794 -0.008627704 -0.001759279 0.000209845 0.003493406 -0.008438189 -0.003140919 0.004506979 0.004302853 -0.002710949 0.000284660 0.002392521 0.006428191 0.002967427 -0.004465124 0.004301725 -0.002976038 0.004168184 -0.004487824 0.006640065 -0.000185297 0.001525290 -0.002424547 0.006132150 0.001920356 -0.005428388 -0.000113410 -0.015258354 0.059235898 0.012424448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.912829734018 -769.912853710519 -0.000023976502 -769.912853721649 -0.000000011129 -769.912853822401 -0.000000100752 -769.912853886367 -0.000000063967 -769.912853888399 -0.000000002031 -769.912853888470 -0.000000000071 -769.912853888512 -0.000000000042 -769.912853888499 0.000000000013 -769.912853888 9 7.659118124516e+02 -4.322373754849e+03 1.521766269548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765869 -18.750514 -9.974607 -9.937229 -9.920885 -9.913034 -9.912680 -9.912526 -9.912352 -9.911252 -9.908015 -9.905054 -9.903748 -9.902661 -9.902356 -9.902193 -9.896879 -9.889743 -0.935387 -0.915992 -0.785592 -0.773023 -0.730289 -0.695443 -0.680468 -0.673905 -0.669661 -0.631915 -0.584688 -0.556680 -0.546558 -0.538725 -0.533044 -0.508942 -0.475434 -0.459301 -0.447319 -0.437158 -0.421200 -0.410954 -0.404337 -0.396196 -0.391136 -0.382347 -0.378514 -0.376556 -0.367965 -0.356343 -0.349436 -0.331325 -0.324766 -0.315808 -0.313730 -0.308275 -0.304458 -0.296308 -0.290764 -0.274299 -0.265139 -0.244386 -0.232807 -0.222136 -0.220779 -0.213810 -0.209686 -0.050235 -0.044685 -0.036138 -0.030478 0.044270 0.045663 0.077132 0.085367 0.091870 0.095472 0.101708 0.106146 0.120173 0.125785 0.126635 0.131656 0.135454 0.138895 0.143873 0.150356 0.152657 0.161744 0.172596 0.175090 0.184527 0.194625 0.194828 0.204912 0.206886 0.218035 0.223291 0.227354 0.235074 0.243826 0.258429 0.260115 0.262121 0.272920 0.279408 0.281160 0.288137 0.296238 0.299168 0.311146 0.323502 0.328441 0.337781 0.344301 0.351619 0.357143 0.358638 0.364825 0.367351 0.367751 0.374405 0.376721 0.387694 0.398239 0.403335 0.409777 0.414410 0.421919 0.424461 0.428441 0.434624 0.444125 0.450421 0.455835 0.471315 0.478849 0.486826 0.497429 0.509243 0.525386 0.542541 0.559073 0.566905 0.589879 0.600585 0.611411 0.619444 0.625301 0.626951 0.637174 0.648111 0.652885 0.669782 0.671887 0.695868 0.715577 0.733036 0.759244 0.773050 0.810262 0.825856 0.854875 0.862000 0.872707 0.905797 0.910587 0.918804 0.927407 0.945749 0.957539 0.970667 0.984020 0.989825 1.007486 1.024624 1.038144 1.043435 1.057975 1.065336 1.079274 1.113792 1.124900 1.142843 1.155915 1.161329 1.191103 1.200134 1.231043 1.251561 1.283578 1.303479 1.330693 1.358359 1.430715 1.466153 1.515193 1.531644 1.658548 1.780722 22.297417 22.385207 22.520199 22.552763 22.554322 22.564299 22.574024 22.618685 22.645212 22.667358 22.678490 22.683377 22.696031 22.731779 22.776276 22.788200 41.493133 41.560002 29.117456 29.119091 15.959259 15.959931 15.954144 15.955158 15.954531 15.954245 15.956201 15.955730 15.954274 15.956415 15.955654 15.955849 15.954530 15.956062 15.954448 15.956442 2.473245 2.544024 1.525717 1.495300 1.522367 1.539818 1.601120 1.631954 1.614874 1.638774 1.589169 1.408230 1.485838 1.494633 1.435484 1.489512 1.080895 1.121913 1.337027 1.452503 1.203291 1.371803 1.375762 1.274070 1.300489 1.425011 1.239082 1.358486 1.206336 1.346271 1.390724 1.118699 1.397596 1.129157 1.291074 1.451407 1.391788 1.331719 1.336342 1.823073 1.961855 1.632351 1.141264 1.240146 1.720954 1.292414 2.192928 1.470384 1.376645 1.394428 1.443531 1.453307 1.477491 1.699591 1.248530 1.532118 1.311517 1.311593 1.439886 1.623643 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85940 0.94309 0.93551 1.26650 1.16252 1.00372 0.46908 0.38114 0.31444 1.13238 0.85947 0.94899 0.90442 1.02858 1.35029 1.05180 0.34024 0.54439 0.27414 1.17448 0.81364 0.73324 0.62778 0.89375 0.90502 0.70466 0.01111 0.10743 0.00643 1.17429 0.81412 0.72139 0.65926 0.87113 0.88085 0.90827 0.07600 0.16455 0.19510 1.17441 0.81384 0.74956 0.44341 0.88857 0.84825 0.84463 -0.12402 -0.04896 0.04336 1.17440 0.81389 0.75218 0.43428 0.80726 0.86474 0.91267 0.12544 -0.09634 -0.17868 1.17426 0.81416 0.72203 0.63097 0.85652 0.89520 0.92027 0.10216 0.11465 0.17045 1.17443 0.81421 0.74092 0.61608 0.71287 0.91561 0.94513 0.04714 0.14426 0.21776 1.17439 0.81399 0.75283 0.55192 0.92066 0.84566 0.84463 0.01985 0.20203 0.23450 1.17437 0.81401 0.75051 0.54789 0.81344 0.89476 0.90981 0.21577 0.11216 0.15492 1.17437 0.81401 0.74913 0.57174 0.92646 0.85016 0.84125 0.06021 0.22736 0.21582 1.17438 0.81403 0.75133 0.56201 0.78925 0.88697 0.93935 0.18435 0.06060 0.24451 1.17441 0.81412 0.75469 0.53220 0.92467 0.84527 0.83523 0.04294 0.15946 0.14558 1.17441 0.81412 0.75464 0.53064 0.79659 0.88556 0.92264 0.17343 0.04648 0.13690 1.17441 0.81410 0.75344 0.53449 0.91410 0.84796 0.84298 0.00813 0.16446 0.18755 1.17442 0.81413 0.75408 0.52944 0.80009 0.89081 0.91220 0.22789 0.08226 0.03795 1.17442 0.81415 0.75565 0.54040 0.93698 0.83475 0.82925 0.14014 0.09934 0.11615 1.17442 0.81416 0.75478 0.53889 0.79929 0.90232 0.90087 0.19846 0.15827 0.00327 0.51284 0.28898 0.51349 0.27880 0.50967 0.28404 0.51083 0.24661 0.51518 0.30738 0.51695 0.27187 0.48680 0.16856 0.51332 0.22052 0.51626 0.24566 0.51908 0.23186 0.51212 0.20166 0.51582 0.25627 0.51627 0.25953 0.51610 0.25780 0.51630 0.25973 0.51572 0.25402 0.51603 0.25734 0.49096 0.17849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.467762 -0.434688 0.022455 -0.464963 0.366963 0.390161 -0.400677 -0.328421 -0.360453 -0.387628 -0.430504 -0.406770 -0.228576 -0.235408 -0.241620 -0.223260 -0.241247 -0.244724 0.198178 0.207710 0.206291 0.242559 0.177438 0.211178 0.344642 0.266159 0.238084 0.249058 0.286212 0.227910 0.224199 0.226105 0.223972 0.230257 0.226628 0.330543 0.00000 1.10914747e+00 -2.24910612e-01 -2.00106247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8192 -0.5717 -0.5086 2.9212 -114.8188 -102.1999 -101.0978 -9.3368 7.4807 2.5893 -8.7799 3.8390 4.9410 -9.3368 7.4807 2.5893 142.4985 39.1669 0.3746 10.4466 51.2443 -39.8821 -2.1211 1.1031 -6.3578 -26.6436 -4017.8784 -2316.4915 -644.7951 -242.0343 184.6698 -170.5847 41.4591 -36.5177 14.7304 -1148.6753 -710.2050 -437.9717 30.8356 49.5234 -1.3598 0 -769.9128539 3.176E-9 3.13E-5 -6.5276639,2.8541678,3.6734961,-6.9416721,5.5617044,1.925098 C01 [X(C16H18O2)] 1.1091475 -0.2249106 -0.2001062 @ -0.000008044 0.000006192 0.000057670 0.000042422 -0.000041476 0.000004026 -0.000087494 -0.000053954 -0.000008340 0.000009739 0.000017863 -0.000066188 -0.000054150 0.000023442 0.000015522 0.000011136 -0.000084200 -0.000076328 0.000015671 -0.000010171 -0.000008276 -0.000043400 0.000001453 -0.000014432 0.000085187 0.000002456 0.000006984 -0.000035708 0.000084410 0.000045613 0.000119724 -0.000039962 0.000018963 -0.000038399 0.000121311 0.000015362 -0.000025907 0.000007729 -0.000006990 0.000034294 -0.000037328 0.000000855 -0.000029156 0.000021539 -0.000018531 0.000020162 -0.000024633 0.000029272 0.000001539 0.000001110 0.000002778 -0.000021994 -0.000002196 -0.000024429 -0.000001966 -0.000003849 0.000018165 0.000021210 0.000006392 -0.000003354 -0.000008256 0.000006957 0.000004988 0.000014538 0.000010212 0.000002226 0.000008575 0.000000761 0.000004618 0.000006499 0.000010640 0.000000832 0.000015203 -0.000002415 -0.000012464 -0.000010290 0.000012619 0.000006932 -0.000000580 -0.000009970 0.000007470 -0.000014522 0.000019342 0.000008860 0.000001607 -0.000040615 0.000004769 -0.000011330 0.000003043 0.000002590 -0.000007344 -0.000011548 -0.000002649 -0.000005498 0.000003648 -0.000003610 0.000001185 -0.000009091 -0.000000925 -0.000004534 -0.000000386 0.000000134 0.000002707 -0.000004412 -0.000001624 -0.000002829 0.000015085 -0.000010489 224.1699999999999 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,11,10,12,4,8,5,6,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000096679 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,11,10,12,4,8,5,6,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1357.inp" -scrdir="/scratch/" chk=000096679-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 000096679 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000053 0.058943 0.017271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.716890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.7828177608 216 504 216 65 65 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,11,10,12,4,8,5,6,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.267243 0.000000 1.491831 5.095617 0.000000 2.473901 3.867594 1.558390 0.000000 2.456341 6.421179 1.544523 2.587175 0.000000 2.420750 5.404645 1.540065 2.544042 2.540015 0.000000 2.978514 2.505425 2.593991 1.542993 3.969395 3.041493 0.000000 4.322571 1.472373 3.949344 2.551160 5.130052 4.513176 1.538592 0.000000 2.925954 7.616796 2.541530 3.892490 1.421476 3.099539 5.126554 6.405976 0.000000 3.753969 5.980816 2.555088 3.197584 3.052529 1.417720 3.800313 5.070523 3.624507 0.000000 3.629670 6.740023 2.609586 2.950385 1.416663 3.649626 4.490184 5.320967 2.440189 3.797782 0.000000 2.706228 5.621599 2.577580 3.547894 3.691175 1.414873 3.532478 5.043334 3.920852 2.442396 4.945371 0.000000 4.252138 8.862119 3.853421 5.045363 2.462211 4.414742 6.397207 7.576914 1.409445 4.686169 2.822466 5.267092 0.000000 4.870336 6.676620 3.860359 4.470971 4.392437 2.457378 4.771301 5.997200 4.733339 1.411574 5.153425 2.824904 5.713831 0.000000 4.767554 8.124969 3.901661 4.362953 2.460444 4.819864 5.903351 6.688336 2.818241 4.823293 1.415342 6.072035 2.442250 6.068243 0.000000 4.116983 6.361072 3.875002 4.729525 4.856799 2.453515 4.563680 5.977919 4.961125 2.818316 6.048612 1.414262 6.196189 2.442345 7.100279 0.000000 5.024289 9.091335 4.392843 5.240692 2.849667 5.136340 6.730547 7.703913 2.448765 5.205259 2.451968 6.212272 1.416141 6.319879 1.411558 7.169911 0.000000 5.021064 6.853582 4.382745 5.111746 5.148462 2.843225 5.100140 6.406332 5.312042 2.449517 6.142752 2.453848 6.399472 1.414951 7.106794 1.413200 7.225152 0.000000 2.731502 4.120152 2.179548 1.110752 2.782676 3.494706 2.182025 2.715561 4.092943 4.190632 2.837421 4.463110 5.091968 5.519260 4.153272 5.730787 5.121936 6.179557 0.000000 3.433597 4.181768 2.189350 1.107737 2.834938 2.813161 2.173096 2.846044 4.205673 2.940998 2.832103 4.014699 5.214046 4.182762 4.187712 4.997974 5.212406 5.072400 1.783198 0.000000 2.535723 2.780766 2.749160 2.171841 4.196747 3.252438 1.109148 2.180225 5.162739 4.317034 4.932372 3.387963 6.488021 5.243760 6.310538 4.512506 6.984318 5.330261 2.584242 3.080747 0.000000 3.462610 2.718524 2.915880 2.188752 4.341316 2.770956 1.105203 2.165120 5.407358 3.318879 4.960463 3.102858 6.713917 4.031483 6.363297 3.858356 7.127682 4.269323 3.098190 2.477812 1.780914 0.000000 4.397999 2.135205 4.196139 2.792841 5.202558 5.075373 2.188447 1.113353 6.480164 5.742817 5.262120 5.666598 7.564717 6.808133 6.554957 6.747596 7.602329 7.259700 2.493003 3.223200 2.541145 3.093535 0.000000 4.998839 2.043989 4.318536 2.825528 5.337460 4.781283 2.191624 1.104046 6.690898 5.035168 5.313702 5.493458 7.776731 5.917169 6.632079 6.315387 7.756846 6.507075 3.052077 2.675038 3.104215 2.520577 1.795857 0.000000 0.990911 5.592336 2.023670 2.747937 2.514738 3.271943 3.431398 4.555535 2.974174 4.504221 3.465259 3.688472 4.115419 5.714889 4.486643 5.096849 4.758893 5.965043 2.594512 3.725283 2.984863 4.130120 4.385836 5.247506 0.000000 2.703995 7.685445 2.700890 4.226424 2.171982 2.921652 5.210565 6.616742 1.095357 3.662083 3.428537 3.352520 2.179226 4.581843 3.913559 4.334650 3.444013 4.872896 4.559919 4.685635 5.074021 5.389719 6.768362 7.017262 2.954983 0.000000 4.160225 6.206440 2.747929 3.145610 2.834565 2.181230 4.050915 5.131350 3.588379 1.096922 3.174871 3.437457 4.440511 2.174162 4.114287 3.915033 4.668783 3.440630 4.002728 2.586552 4.734203 3.735611 5.711827 4.922033 4.732969 3.938824 0.000000 3.965197 6.092541 2.846952 2.572380 2.186425 3.921388 4.072417 4.636534 3.440626 3.990268 1.094520 5.262689 3.916796 5.352776 2.166800 6.358652 3.434080 6.403434 2.345099 2.229052 4.684426 4.600713 4.547617 4.491289 3.810493 4.343022 3.273336 0.000000 2.281093 5.557085 2.768946 3.734420 3.950958 2.165937 3.572054 5.061818 4.101542 3.428357 5.271989 1.092983 5.475247 3.917818 6.403232 2.186011 6.494332 3.448041 4.476435 4.450089 3.089910 3.368901 5.553234 5.706517 3.229848 3.414331 4.334288 5.610844 0.000000 4.924177 9.779220 4.715322 6.018803 3.452087 5.112049 7.296366 8.541801 2.173918 5.397501 3.918324 5.766346 1.095872 6.264466 3.436653 6.581172 2.181245 6.813215 6.094903 6.236641 7.296631 7.567316 8.541633 8.789416 4.808712 2.509578 5.264806 5.012664 5.921161 0.000000 5.860405 7.344492 4.729448 5.208800 5.072109 3.447396 5.572603 6.660051 5.418000 2.175125 5.620643 3.920826 6.224785 1.095952 6.403040 3.437622 6.681786 2.181051 6.229703 4.722210 6.165317 4.809870 7.494381 6.418088 6.655909 5.386204 2.498609 5.766280 5.013705 6.764396 0.000000 5.701118 8.562878 4.784220 4.978765 3.449107 5.725431 6.512125 7.098192 3.914194 5.608011 2.177369 7.034070 3.437552 6.831679 1.095968 8.043016 2.177321 7.963208 4.657317 4.660083 7.012491 7.006213 6.896775 6.920055 5.365478 5.009494 4.769929 2.485925 7.392982 4.345434 7.054438 0.000000 4.723040 6.824609 4.751543 5.599909 5.778498 3.443155 5.252188 6.626723 5.772316 3.914438 7.032643 2.175807 7.001386 3.437347 8.075760 1.096138 8.068432 2.178446 6.560560 5.967348 5.029825 4.547599 7.394407 7.058668 5.694378 5.012422 5.011127 7.363725 2.516077 7.283907 4.346231 9.047832 0.000000 6.079293 10.143937 5.488481 6.306590 3.945433 6.194168 7.809107 8.739099 3.442519 6.184546 3.445739 7.246884 2.184287 7.224760 2.179840 8.150319 1.095766 8.148793 6.137318 6.232496 8.067846 8.210478 8.598404 8.755968 5.766501 4.351514 5.604119 4.336858 7.531203 2.516453 7.499027 2.511615 9.034219 0.000000 6.081497 7.624800 5.478549 6.166447 6.209109 3.939083 6.065480 7.302662 6.301258 3.443256 7.173640 3.447608 7.317143 2.182707 8.083133 2.182226 8.152980 1.095858 7.246824 6.075812 6.293041 5.158657 8.210239 7.360172 7.034531 5.824177 4.345773 7.429703 4.356329 7.651963 2.515703 8.918411 2.513913 9.029084 0.000000 5.026311 0.990874 5.134905 4.098516 6.531116 5.460238 2.651988 2.018772 7.619796 6.232735 7.004365 5.476208 8.909936 6.921821 8.394093 6.253425 9.258061 6.934377 4.314627 4.633673 2.509496 2.935976 2.448749 2.874141 5.344996 7.577017 6.581610 6.470040 5.230703 9.767229 7.694031 8.915350 6.594274 10.324263 7.710184 0.000000 C16H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,15,14,16,7,9,11,10,12,4,8,5,6,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s4;s7;s7;s8;s8;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4815623 0.3057694 0.2214240 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= 10440 NPrTT= 53082 LenC2= 9514 LenP2D= 31131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.602942156849 -769.691641182921 -0.088699026072 -769.888605030644 -0.196963847723 -769.905032765454 -0.016427734810 -769.911591425763 -0.006558660308 -769.912940497211 -0.001349071449 -769.912977547030 -0.000037049819 -769.912982658959 -0.000005111929 -769.912844797588 0.000137861370 -769.912844981605 -0.000000184017 -769.912844985035 -0.000000003430 -769.912845120366 -0.000000135330 -769.912845123603 -0.000000003237 -769.912845123765 -0.000000000163 -769.912845123793 -0.000000000028 -769.912845123778 0.000000000016 -769.912845124 16 7.659118055443e+02 -4.322373715509e+03 1.521766247080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754388. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 2.70D+02 7.31D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 5.38D+01 1.50D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.21D-01 4.21D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 4.12D-05 8.11D-04. 68 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.56D-08 1.51D-05. 4 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.87D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 8.00D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.042 20.807 175.727 12.087 11.905 147.454 306.121 42.503 309.064 36.944 40.776 309.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2646.600S 2017-06-29T04:11:06.000+02:00 -18.76588 -18.75051 -9.97461 -9.93723 -9.92089 -9.91304 -9.91269 -9.91252 -9.91236 -9.91126 -9.90802 -9.90506 -9.90374 -9.90265 -9.90235 -9.90218 -9.89687 -9.88975 -0.93539 -0.91599 -0.78560 -0.77302 -0.73029 -0.69544 -0.68047 -0.67390 -0.66966 -0.63192 -0.58469 -0.55668 -0.54656 -0.53872 -0.53304 -0.50894 -0.47544 -0.45930 -0.44732 -0.43716 -0.42120 -0.41095 -0.40434 -0.39620 -0.39113 -0.38234 -0.37851 -0.37655 -0.36796 -0.35634 -0.34944 -0.33133 -0.32477 -0.31581 -0.31373 -0.30827 -0.30446 -0.29630 -0.29076 -0.27430 -0.26514 -0.24439 -0.23281 -0.22213 -0.22078 -0.21381 -0.20968 -0.05024 -0.04468 -0.03614 -0.03047 0.04427 0.04566 0.07713 0.08536 0.09187 0.09548 0.10171 0.10615 0.12017 0.12578 0.12663 0.13165 0.13545 0.13889 0.14387 0.15036 0.15264 0.16174 0.17260 0.17509 0.18452 0.19462 0.19482 0.20491 0.20687 0.21803 0.22329 0.22734 0.23507 0.24381 0.25841 0.26010 0.26212 0.27290 0.27941 0.28115 0.28813 0.29623 0.29916 0.31116 0.32351 0.32845 0.33778 0.34430 0.35161 0.35716 0.35863 0.36483 0.36732 0.36775 0.37440 0.37670 0.38769 0.39824 0.40333 0.40977 0.41441 0.42190 0.42447 0.42848 0.43463 0.44412 0.45042 0.45582 0.47133 0.47886 0.48684 0.49742 0.50925 0.52539 0.54255 0.55908 0.56691 0.58989 0.60059 0.61142 0.61944 0.62533 0.62697 0.63719 0.64813 0.65285 0.66978 0.67188 0.69587 0.71557 0.73305 0.75926 0.77308 0.81027 0.82585 0.85488 0.86200 0.87271 0.90579 0.91059 0.91881 0.92741 0.94575 0.95753 0.97065 0.98403 0.98983 1.00750 1.02463 1.03814 1.04345 1.05798 1.06533 1.07926 1.11379 1.12491 1.14284 1.15590 1.16133 1.19110 1.20013 1.23104 1.25156 1.28358 1.30347 1.33068 1.35835 1.43070 1.46614 1.51519 1.53164 1.65855 1.78072 22.29742 22.38521 22.52020 22.55276 22.55432 22.56431 22.57403 22.61868 22.64521 22.66736 22.67849 22.68337 22.69603 22.73178 22.77627 22.78820 41.49314 41.55999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.467751 -0.434691 0.022345 -0.464897 0.366984 0.390384 -0.400697 -0.328373 -0.360357 -0.387767 -0.430634 -0.406762 -0.228635 -0.235398 -0.241548 -0.223229 -0.241264 -0.244743 0.198160 0.207689 0.206289 0.242549 0.177432 0.211163 0.344646 0.266099 0.238117 0.249113 0.286177 0.227933 0.224191 0.226073 0.223956 0.230271 0.226635 0.330537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.123105 -0.104154 0.022345 -0.059047 0.366984 0.390384 0.048142 0.060223 -0.094258 -0.149650 -0.181521 -0.120585 -0.000701 -0.011206 -0.015475 0.000726 -0.010993 -0.018108 0.00000 -1.08342240e+00 -3.09401696e-01 2.27063546e-01 1.90041714e+02 2.08070726e+01 1.75726963e+02 1.20871292e+01 1.19054925e+01 1.47454078e+02 -9.1167 -4.9164 -0.0005 -0.0003 -0.0001 4.7463 22.6476 35.8969 46.6635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1007 35.7239 46.6421 60.5583 64.3645 73.0754 126.0942 185.8383 195.7464 209.4243 251.5419 258.9025 286.6825 295.6393 319.0747 330.3255 350.0831 400.6255 402.8594 430.3188 459.4085 494.0117 546.1214 600.1099 615.9577 616.5632 635.8356 701.7179 704.4780 708.7907 764.2512 772.0427 782.5902 835.5888 854.0800 858.9952 884.0839 918.3312 931.6080 941.5076 961.6372 979.9089 981.9088 990.0685 990.6918 998.2739 999.1798 1023.4194 1027.7515 1039.5134 1055.4624 1069.2962 1078.2163 1090.1378 1102.3337 1138.2301 1154.1625 1171.6471 1172.7161 1189.1204 1193.0635 1200.4365 1238.9254 1274.6808 1284.7178 1307.3798 1317.6960 1321.7178 1344.6191 1361.1883 1380.6993 1381.6045 1385.1624 1433.9217 1434.9437 1459.0019 1468.6547 1480.4105 1481.4670 1486.4972 1589.7971 1592.1738 1609.0978 1612.7765 2936.6794 2961.1258 2984.8887 3022.4650 3050.2485 3072.4989 3117.7918 3124.0937 3126.6430 3132.9548 3140.2262 3146.5151 3154.0961 3158.4096 3166.0575 3177.4197 3557.6195 3562.7208 3.8491 3.8050 5.6902 4.5770 1.8448 4.3464 3.6631 2.7554 4.4380 4.5137 4.2319 4.4309 3.0200 1.3765 1.4005 2.6170 3.0961 2.8096 2.8525 4.1639 3.7836 3.4958 4.0038 3.7723 6.4108 6.3672 5.4646 4.2476 1.6970 1.8234 1.7930 1.3163 1.8564 1.8131 1.2524 1.2555 2.2572 1.7137 1.4974 2.0304 4.8403 1.3855 1.4104 5.7678 5.8424 1.3180 1.3243 2.8059 2.2321 3.1105 2.9730 2.3576 1.6504 1.6112 1.9524 1.2532 1.9363 1.0586 1.0550 1.1485 1.1242 3.0512 1.3831 1.3052 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