Gaussian 09 GINC-KIMIK2033 CBGUSER 000091167 EM64L-G09RevD.01 19-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,10,9,7,5,3,4,6,8,12,1,2/CRV:11.3,13.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s8;s1s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12728.inp" -scrdir="/scratch/" chk=000091167.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 000091167 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 35 12 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 11 12 24 10 25 26 13 27 28 29 30 31 32 33 34 1.3586 0.9809 1.2242 1.5313 1.532 1.097 1.0969 1.5338 1.096 1.0964 1.5327 1.0975 1.0975 1.5375 1.0977 1.0979 1.5306 1.0968 1.0969 1.5282 1.5208 1.0987 1.5307 1.097 1.0971 1.5211 1.0965 1.0965 1.0953 1.0947 1.0953 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 11 11 12 7 7 7 10 10 25 9 9 9 13 13 27 8 8 8 29 29 30 1 1 2 10 10 10 32 32 33 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 35 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 12 24 12 24 24 10 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 2 8 8 32 33 34 33 34 34 111.864 113.4841 109.3743 109.3 108.8074 108.8871 106.7683 111.0429 109.2605 109.5721 110.0154 109.6046 107.2657 115.7905 108.4658 108.687 108.6164 108.5566 106.3218 114.6784 108.6315 108.8604 108.6121 109.2358 106.5113 113.3423 109.1353 108.8441 109.1444 109.3828 106.7825 112.9905 111.1541 107.4206 110.7852 106.7426 107.4344 113.1684 109.1532 109.2284 109.3179 108.996 106.7769 113.4193 109.3618 109.3368 108.8703 108.7825 106.86 111.0282 110.9003 110.7814 108.2145 107.5559 108.2343 122.8001 112.2447 124.9547 110.8779 110.8654 110.3418 108.297 108.1779 108.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 24 24 24 6 6 11 11 24 24 7 7 7 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 8 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 11 12 24 11 12 24 11 12 24 10 25 26 10 25 26 10 25 26 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 13 27 28 13 27 28 13 27 28 32 33 34 32 33 34 32 33 34 -0.0409 -179.8109 -178.8817 -57.3545 59.8979 -57.1873 64.3399 -178.4077 59.3754 -179.0974 -61.8449 -178.9579 58.6878 -56.5084 59.0319 -63.3224 -178.5187 -56.9851 -179.3393 65.4644 -178.0422 -56.3347 59.2669 60.8735 -177.419 -61.8174 -56.841 64.8665 -179.5319 -177.4628 -55.6054 60.5848 -55.1884 66.669 -177.1408 60.0188 -178.1238 -61.9336 172.6604 -62.0637 55.2023 50.9424 176.2182 -66.5158 -64.8514 60.4244 177.6905 -176.7769 61.248 -55.1599 61.3708 -60.6043 -177.0121 -55.1256 -177.1007 66.4914 60.8905 -59.4584 -179.6681 -64.5845 175.0667 54.8569 178.7461 58.3973 -61.8125 117.7859 -61.9782 -115.7137 64.5222 0.5283 -179.2358 -178.9392 59.3388 -57.348 -57.0563 -178.7783 64.5349 59.3133 -62.4088 -179.0956 60.1844 -60.1451 -179.9804 -177.8195 61.8511 -57.9843 -61.7163 177.9542 58.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6381 LenP2D= 20642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.31D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00264 0.00300 0.00317 0.00339 0.00343 0.00349 0.00356 0.00364 0.00465 0.02226 0.03438 0.03442 0.03451 0.03457 0.03483 0.03530 0.03536 0.03986 0.04174 0.04458 0.04770 0.04785 0.04800 0.04801 0.04810 0.04834 0.04891 0.05504 0.05533 0.05612 0.05707 0.05722 0.08329 0.08347 0.08440 0.08452 0.08462 0.08490 0.08523 0.12198 0.12272 0.12281 0.12286 0.12297 0.12300 0.12460 0.15050 0.15469 0.15977 0.15999 0.16014 0.16119 0.16251 0.16381 0.17510 0.20203 0.21433 0.21891 0.21910 0.21941 0.22134 0.23228 0.23461 0.25814 0.27533 0.28338 0.29177 0.29255 0.29316 0.29369 0.29522 0.30100 0.31737 0.32988 0.33755 0.33918 0.33961 0.33967 0.34010 0.34013 0.34023 0.34025 0.34034 0.34045 0.34072 0.34075 0.34084 0.34177 0.34202 0.34266 0.34278 0.34286 0.34339 0.34579 0.36239 0.40719 0.51307 0.87610 RFO step: Lambda=-2.35298363D-08. 1 2 0.00085384 0.00000051 0.00000033 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65812 1.88272 2.36454 2.91976 2.91993 2.09730 2.09870 2.91954 2.09515 2.09844 2.92030 2.09772 2.09827 2.92306 2.09513 2.09303 2.92027 2.09807 2.09848 2.94220 2.87879 2.09102 2.92119 2.09819 2.09834 2.91793 2.09646 2.09627 2.08805 2.08721 2.08607 2.09104 2.09110 2.08947 1.90250 1.97729 1.90458 1.90919 1.90719 1.90636 1.85526 1.96729 1.90333 1.90728 1.90861 1.91151 1.86289 1.97726 1.90618 1.90784 1.90733 1.90692 1.85428 1.98980 1.90880 1.90976 1.88552 1.89741 1.86865 1.97926 1.90632 1.90732 1.90667 1.90630 1.85377 1.95200 1.93884 1.92025 1.88883 1.88939 1.87198 1.97829 1.90794 1.90841 1.90580 1.90565 1.85360 1.97252 1.90509 1.90472 1.91169 1.91199 1.85407 1.93089 1.91213 1.94423 1.88843 1.89597 1.89088 2.11861 1.94366 2.22036 1.93673 1.93677 1.94732 1.87753 1.88143 1.88126 -0.01472 3.09361 3.13736 -1.02265 1.00770 -1.01687 1.10631 3.13666 1.00611 3.12928 -1.12356 3.14041 1.01013 -1.01182 1.01291 -1.11737 -3.13933 -1.00995 -3.14023 1.12100 -3.11680 -1.00413 1.03765 1.04621 -3.12431 -1.08253 -0.98952 1.12314 -3.11826 3.14116 -1.01113 1.01000 -1.01239 1.11851 3.13964 1.00969 3.14059 -1.12146 3.00282 -1.16784 0.90238 0.87725 2.98978 -1.22318 -1.14484 0.96769 3.03791 3.14121 1.01091 -1.01153 1.01051 -1.11979 3.14095 -1.01025 -3.14055 1.12020 1.02984 -1.05065 3.14066 -1.11143 3.09127 0.99939 -3.13499 1.06771 -1.02417 2.63679 -0.54047 -1.49714 1.60880 0.53772 -2.63953 -3.14080 1.01053 -1.00883 -1.00931 -3.14117 1.12266 1.01040 -1.12146 -3.14081 1.04168 -1.04482 3.14012 -3.11335 1.08334 -1.01491 -1.08622 3.11047 1.01222 0.00006 -0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 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-0.00009 -0.00003 -0.00005 -0.00007 0.00000 -0.00008 -0.00010 -0.00003 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00025 -0.00024 -0.00035 -0.00024 -0.00022 -0.00034 -0.00030 -0.00029 -0.00040 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00061 -0.00056 -0.00055 -0.00057 -0.00051 -0.00050 -0.00055 -0.00049 -0.00048 -0.00016 -0.00016 -0.00017 -0.00016 -0.00015 -0.00017 -0.00015 -0.00015 -0.00017 0.00016 0.00020 0.00015 0.00007 0.00011 0.00005 0.00013 0.00017 0.00012 0.00168 0.00157 0.00177 0.00166 0.00167 0.00156 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00002 -0.00003 -0.00004 0.00009 0.00007 0.00009 0.00011 0.00009 0.00011 0.00010 0.00007 0.00009 2.65832 1.88270 2.36439 2.91976 2.91995 2.09730 2.09871 2.91955 2.09514 2.09844 2.92030 2.09772 2.09828 2.92305 2.09512 2.09305 2.92027 2.09807 2.09848 2.94208 2.87883 2.09105 2.92120 2.09819 2.09834 2.91794 2.09646 2.09627 2.08807 2.08723 2.08608 2.09103 2.09110 2.08948 1.90245 1.97735 1.90456 1.90917 1.90719 1.90635 1.85525 1.96718 1.90336 1.90729 1.90864 1.91152 1.86293 1.97724 1.90618 1.90784 1.90734 1.90692 1.85428 1.98987 1.90871 1.90975 1.88554 1.89746 1.86860 1.97927 1.90631 1.90733 1.90667 1.90630 1.85377 1.95205 1.93889 1.92024 1.88882 1.88932 1.87197 1.97826 1.90795 1.90841 1.90581 1.90565 1.85361 1.97254 1.90510 1.90471 1.91167 1.91196 1.85408 1.93096 1.91215 1.94427 1.88835 1.89590 1.89089 2.11863 1.94357 2.22043 1.93674 1.93678 1.94729 1.87754 1.88143 1.88125 -0.01477 3.09346 3.13728 -1.02275 1.00767 -1.01692 1.10624 3.13665 1.00603 3.12918 -1.12359 3.14033 1.01005 -1.01190 1.01282 -1.11746 -3.13941 -1.01003 -3.14031 1.12093 -3.11705 -1.00437 1.03730 1.04597 -3.12453 -1.08287 -0.98982 1.12286 -3.11866 3.14094 -1.01134 1.00978 -1.01261 1.11829 3.13942 1.00947 3.14037 -1.12169 3.00221 -1.16839 0.90184 0.87669 2.98927 -1.22368 -1.14539 0.96720 3.03743 3.14105 1.01075 -1.01170 1.01035 -1.11995 3.14078 -1.01040 -3.14070 1.12003 1.03000 -1.05045 3.14081 -1.11136 3.09137 0.99945 -3.13486 1.06787 -1.02405 2.63846 -0.53890 -1.49536 1.61046 0.53939 -2.63797 -3.14084 1.01048 -1.00888 -1.00935 -3.14121 1.12260 1.01038 -1.12149 -3.14085 1.04177 -1.04475 3.14021 -3.11324 1.08342 -1.01481 -1.08612 3.11055 1.01231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000010 0.005137 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.812772e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 35 12 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 11 12 24 10 25 26 13 27 28 29 30 31 32 33 34 1.4066 0.9963 1.2513 1.5451 1.5452 1.1098 1.1106 1.545 1.1087 1.1104 1.5454 1.1101 1.1104 1.5468 1.1087 1.1076 1.5453 1.1103 1.1105 1.5569 1.5234 1.1065 1.5458 1.1103 1.1104 1.5441 1.1094 1.1093 1.1049 1.1045 1.1039 1.1065 1.1066 1.1057 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 11 11 12 7 7 7 10 10 25 9 9 9 13 13 27 8 8 8 29 29 30 1 1 2 10 10 10 32 32 33 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 35 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 11 12 24 12 24 24 10 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 2 8 8 32 33 34 33 34 34 109.0051 113.2906 109.1244 109.3885 109.2738 109.2266 106.2984 112.7172 109.0529 109.2791 109.3555 109.5212 106.7356 113.2884 109.216 109.3111 109.2822 109.2583 106.2426 114.007 109.3662 109.4212 108.0325 108.7137 107.0659 113.4033 109.2239 109.2816 109.2443 109.2229 106.2134 111.8413 111.0873 110.0221 108.2222 108.2542 107.2568 113.3476 109.3169 109.344 109.1945 109.1856 106.2036 113.0171 109.1534 109.1322 109.5316 109.5488 106.2303 110.6321 109.5569 111.3962 108.1993 108.6309 108.3394 121.3876 111.3638 127.217 110.9664 110.9689 111.5729 107.5747 107.7979 107.7881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 24 24 24 6 6 11 11 24 24 7 7 7 25 25 25 26 26 26 9 9 9 27 27 27 28 28 1 1 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 2 8 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 11 12 24 11 12 24 11 12 24 10 25 26 10 25 26 10 25 26 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 13 27 28 13 27 28 13 27 28 32 33 34 32 33 34 32 33 -0.8431 177.2509 179.7573 -58.5936 57.7367 -58.2623 63.3867 179.7171 57.6456 179.2947 -64.375 179.9322 57.8761 -57.9732 58.0353 -64.0209 -179.8701 -57.8658 -179.922 64.2288 -178.5792 -57.5324 59.4532 59.9433 -179.0099 -62.0243 -56.6954 64.3514 -178.6629 179.975 -57.9334 57.8689 -58.0058 64.0858 179.8881 57.851 179.9426 -64.2552 172.0488 -66.9121 51.7027 50.2629 171.3019 -70.0832 -65.5947 55.4444 174.0592 179.9781 57.9209 -57.9564 57.8979 -64.1593 179.9634 -57.883 -179.9403 64.1825 59.0055 -60.1979 179.9467 -63.6802 177.1164 57.2611 -179.6216 61.175 -58.6804 151.0767 -30.9665 -85.7796 92.1772 30.8091 -151.2341 -179.9547 57.8988 -57.8016 -57.8293 -179.9757 64.3238 57.8915 -64.2549 -179.9553 59.6838 -59.8637 179.9154 -178.3819 62.0706 -58.1503 -62.2356 178.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,7,5,3,4,6,8,12,1,2/CRV:11.3,13.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s8;s1s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268527 0.000000 5.111471 4.856198 0.000000 3.612053 3.668948 1.531337 0.000000 5.839379 5.856547 1.532008 2.561601 0.000000 3.467880 3.069634 2.526721 1.533813 3.910974 0.000000 7.344028 7.171125 2.596048 3.955242 1.532702 5.122766 0.000000 2.392272 2.438176 3.926111 2.585658 5.145449 1.537476 6.490706 0.000000 8.229357 8.242792 3.952605 5.119925 2.559499 6.442006 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4.785492 7.924735 7.743512 2.579530 3.130785 9.441191 2.533512 3.093350 1.774610 0.000000 3.668839 3.184967 5.305297 4.304818 6.738778 2.821515 7.854249 2.203941 9.254361 10.420292 1.104947 2.775881 11.793605 5.218273 5.410465 4.577452 4.800806 6.919617 7.065698 3.024039 2.649321 7.795716 7.924574 3.099055 9.389751 9.497031 10.470997 10.372988 0.000000 4.086796 4.296032 5.221417 4.211133 6.614541 2.814253 7.742807 2.189814 9.117414 10.295146 1.104506 3.458298 11.649980 5.455918 5.051671 4.801710 4.340421 7.006762 6.696897 2.497833 3.228415 7.902762 7.628356 2.510102 9.408484 9.179241 10.206953 10.412599 1.789741 0.000000 2.907094 3.653964 6.087217 4.791652 7.365549 3.535003 8.660987 2.212847 9.945231 11.239858 1.103902 2.734193 12.520209 6.276787 6.203989 5.011850 4.920119 7.511206 7.449801 3.742683 3.843349 8.795425 8.742399 2.521238 10.056277 10.009889 11.300149 11.340449 1.794118 1.790476 0.000000 11.372034 10.289581 6.723172 7.860550 5.317618 9.233956 4.283484 10.439752 2.842901 2.198043 11.787464 10.570276 1.106528 6.845312 7.071689 7.784003 7.981911 5.202042 5.496960 9.483011 9.330098 4.472427 4.813900 10.489578 2.615693 3.164364 3.108234 2.548690 11.936300 11.915726 12.647075 0.000000 11.536132 10.700065 6.724990 7.863120 5.319728 9.235075 4.284942 10.435484 2.844356 2.198099 11.752683 10.782454 1.106560 7.074861 6.845359 7.989409 7.784056 5.500855 5.203065 9.315728 9.501078 4.815040 4.473604 10.343632 3.165902 2.617673 2.547457 3.108323 12.022954 11.736231 12.611855 1.785586 0.000000 12.474322 11.348129 7.361361 8.671770 6.100323 9.933294 4.781678 11.256738 3.540604 2.205070 12.495236 11.580158 1.105701 7.464719 7.463229 8.790906 8.790123 6.268332 6.267918 10.001174 10.019905 4.938577 4.939096 11.318681 3.819237 3.820174 2.530902 2.530146 12.622183 12.486700 13.425102 1.787435 1.787350 0.000000 0.996293 2.386134 6.210972 4.763640 6.946033 4.453217 8.413784 3.285678 9.336648 10.788407 3.969987 1.970763 11.801212 6.379834 6.893526 4.169081 4.910858 6.550562 7.049640 5.368648 4.668642 8.539807 8.928667 3.428447 9.048654 9.416312 11.191879 10.884034 4.300118 4.967595 3.668731 11.615268 11.907567 12.813322 0.000000 2.1621961 0.1730613 0.1667643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6352 LenP2D= 20480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.625828372896 -581.778416751796 -0.152588378901 -581.924678438678 -0.146261686881 -580.711105238946 1.213573199731 -581.908523235624 -1.197417996678 -582.053270246656 -0.144747011032 -582.053709073424 -0.000438826768 -582.054087884897 -0.000378811473 -582.054098919951 -0.000011035054 -582.054091936248 0.000006983703 -582.054091435303 0.000000500944 -582.054092109787 -0.000000674484 -582.054092116064 -0.000000006277 -582.054092124786 -0.000000008722 -582.054092125452 -0.000000000666 -582.054092125468 -0.000000000016 -582.054092125472 -0.000000000005 -582.054092125 17 5.797255266261e+02 -2.919177545551e+03 9.757262614318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40793219e-01 1.21378173e-01 -5.93408775e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000547245 -0.009960566 -0.029981256 0.004959816 -0.011537083 0.042954460 -0.005400311 -0.001387557 -0.000298884 0.000527143 0.004637499 0.002401724 0.000148306 -0.002973223 -0.001333791 -0.000387210 -0.002248783 0.004316060 0.004320157 0.000590254 0.000012037 -0.003243662 -0.001301718 -0.013862071 0.000316421 0.002773226 0.000520228 0.002624038 0.000512789 0.000764162 0.004463439 0.000071499 0.007054818 -0.007873533 0.030892143 -0.014237091 -0.002656988 -0.000726660 -0.000314012 0.000991668 0.001692936 0.008066676 -0.000286623 0.008481247 -0.002166061 0.000911388 -0.007920113 0.002084468 -0.000101456 -0.001731672 -0.008111878 0.000871449 -0.008284991 0.002235937 -0.000099230 -0.001911080 -0.008364568 0.000795241 0.006525197 -0.002779914 0.001219144 0.000469486 0.007012148 -0.000254960 0.002218465 0.008324992 -0.001809172 0.008107157 -0.002458943 -0.000993346 -0.003527381 -0.005386117 0.000700552 -0.007792031 0.002893980 0.000143728 -0.002461902 -0.008123712 0.000274878 0.007883727 -0.002623928 0.001011730 0.003075757 0.007781439 0.000586947 0.001065945 0.006424769 -0.001909145 0.005012594 -0.003058410 0.006103630 -0.000932338 -0.002631509 -0.000451400 -0.007078664 0.002730567 -0.001207369 -0.002465442 -0.007100067 -0.007549434 0.001359256 0.001189720 0.002706916 -0.011127975 0.006064025 0.042954460 0.007625498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.061367995778 -582.061401075523 -0.000033079745 -582.061400850975 0.000000224548 -582.061401214786 -0.000000363811 -582.061401317633 -0.000000102847 -582.061401320212 -0.000000002579 -582.061401320309 -0.000000000097 -582.061401320328 -0.000000000019 -582.061401320 8 5.789823265053e+02 -2.901357718533e+03 9.673406014949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 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 -18.809180 -18.765650 -10.033820 -9.922465 -9.896370 -9.893267 -9.886110 -9.884147 -9.884050 -9.882534 -9.881877 -9.881481 -9.876059 -1.014154 -0.933787 -0.744545 -0.721901 -0.698524 -0.664506 -0.623218 -0.604518 -0.575938 -0.533421 -0.510363 -0.506854 -0.504119 -0.456214 -0.422513 -0.412362 -0.407905 -0.397143 -0.387797 -0.373985 -0.370315 -0.362984 -0.351918 -0.341808 -0.339079 -0.336456 -0.320948 -0.314946 -0.303143 -0.297459 -0.294324 -0.283255 -0.282119 -0.275026 -0.273595 -0.270204 -0.267926 -0.254010 -0.230551 -0.050843 0.038319 0.085347 0.086905 0.092854 0.095168 0.107687 0.113097 0.124377 0.126824 0.137021 0.144238 0.146677 0.154356 0.156932 0.158958 0.164186 0.170230 0.173833 0.180099 0.182022 0.188330 0.191617 0.198550 0.200032 0.206417 0.209258 0.217727 0.223444 0.228780 0.234406 0.242569 0.245601 0.258162 0.270601 0.274331 0.282309 0.287837 0.297769 0.308299 0.311832 0.313831 0.316822 0.339599 0.346077 0.357032 0.367480 0.373594 0.379065 0.386236 0.392681 0.407371 0.423716 0.428812 0.445253 0.455908 0.481782 0.484358 0.488584 0.499023 0.511087 0.518431 0.535672 0.544081 0.556819 0.567988 0.593740 0.606477 0.656903 0.712221 0.736580 0.785823 0.806328 0.830747 0.844259 0.857313 0.887416 0.897218 0.935342 0.945667 0.977989 0.983843 0.985658 0.996550 1.005276 1.019102 1.032788 1.045219 1.059899 1.082565 1.087198 1.095756 1.102309 1.132053 1.145151 1.155647 1.178184 1.183693 1.187622 1.198077 1.232798 1.248976 1.282435 1.299792 1.359771 1.451853 1.545327 1.608710 1.721233 22.396574 22.499207 22.554627 22.586038 22.609561 22.630210 22.650216 22.666004 22.680761 22.693548 22.696414 41.457999 41.540258 29.116136 29.117071 15.957309 15.957460 15.956831 15.957625 15.957850 15.958930 15.958098 15.958156 15.958218 15.958172 15.957733 2.508930 2.858223 1.390145 1.330852 1.357255 1.383343 1.402512 1.624725 1.489219 1.511231 1.255911 1.420064 1.344788 1.228597 0.913822 2.097356 1.180802 1.149455 1.196650 1.079832 1.065869 1.195616 1.655589 1.298240 1.110248 1.181318 1.648374 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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 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 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 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 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 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|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 1.13239 0.85935 0.95559 0.88937 1.18945 1.05591 1.19448 0.43613 0.27532 0.43074 1.13254 0.85915 0.97723 0.84998 1.09457 1.22812 1.05270 0.39123 0.41077 0.24044 1.17431 0.81421 0.72334 0.62185 0.85880 0.88759 0.90569 0.04698 0.15802 0.18989 1.17429 0.81421 0.72270 0.62620 0.85855 0.89464 0.90369 0.04640 0.16709 0.17620 1.17431 0.81421 0.72351 0.61941 0.85946 0.88909 0.90293 0.05066 0.16246 0.18805 1.17430 0.81420 0.72258 0.64181 0.84600 0.89144 0.91963 0.04491 0.16391 0.18223 1.17431 0.81422 0.72390 0.61769 0.85985 0.88790 0.90339 0.04875 0.15806 0.18492 1.17431 0.81408 0.72700 0.57990 0.87632 0.83607 0.91901 0.02654 0.03234 0.14753 1.17432 0.81423 0.72489 0.61172 0.85900 0.88784 0.90233 0.04063 0.15774 0.18087 1.17431 0.81428 0.72451 0.60690 0.85360 0.88964 0.90531 0.05197 0.15385 0.18224 1.17426 0.81429 0.72518 0.70898 0.88562 0.88697 0.92909 0.17790 0.18652 0.22631 1.17474 0.81386 0.81198 0.26171 0.72580 0.86162 0.81770 0.15333 0.12341 0.09445 1.17427 0.81436 0.72499 0.68408 0.88714 0.89987 0.91137 0.17495 0.20139 0.22424 0.51347 0.28769 0.51380 0.29780 0.51362 0.26888 0.51362 0.29939 0.51358 0.29090 0.51385 0.29539 0.51347 0.29056 0.51046 0.26793 0.51362 0.29516 0.51368 0.29797 0.51169 0.25035 0.51349 0.29782 0.51357 0.29923 0.51419 0.29150 0.51417 0.29050 0.50922 0.26345 0.51010 0.26629 0.51000 0.25473 0.51094 0.27906 0.51097 0.27965 0.51143 0.27372 0.47373 0.15352 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.418719 -0.236732 -0.380680 -0.383963 -0.384089 -0.401004 -0.372992 -0.133105 -0.353574 -0.356614 -0.715131 0.161394 -0.696646 0.198834 0.188402 0.217506 0.186994 0.195515 0.190767 0.195970 0.221618 0.191221 0.188353 0.237958 0.188686 0.187196 0.194312 0.195333 0.227328 0.223613 0.235270 0.210009 0.209372 0.214851 0.372749 0.00000 1.49633606e-01 2.64783253e-01 -4.95672513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3803 0.6730 -1.2599 1.4781 -79.5278 -78.4433 -87.0077 -0.5196 -2.9409 0.4804 2.1318 3.2163 -5.3480 -0.5196 -2.9409 0.4804 93.5365 -25.0364 -2.8625 41.5108 -12.7083 0.5672 -3.3180 5.6689 -2.3841 3.7778 -7756.0384 -489.0868 -257.7900 -179.6064 39.5623 -116.7119 2.5719 18.3864 14.9360 -1276.2812 -1413.5790 -147.6077 -9.0733 -0.9425 21.8979 0 -582.0614013 7.766E-9 2.02E-5 1.584919,2.3912222,-3.9761413,-0.3863222,-2.186461,0.3571287 C01 [X(C11H22O2)] 0.1496336 0.2647833 -0.4956725 @ 0.000035775 -0.000029360 -0.000041267 0.000026305 0.000039743 -0.000099783 0.000003696 0.000000536 0.000004415 -0.000000396 -0.000003408 -0.000006104 -0.000006771 0.000002913 0.000003078 -0.000001935 -0.000000804 -0.000007011 0.000000129 -0.000000665 0.000003756 0.000027967 0.000022097 0.000005825 0.000004226 -0.000008275 -0.000001007 0.000003099 0.000000402 0.000003818 -0.000037553 -0.000025895 -0.000016459 -0.000055615 -0.000015529 0.000134677 0.000002648 -0.000007690 0.000002291 0.000001893 -0.000002352 0.000001784 -0.000000436 0.000003362 0.000000525 0.000000793 0.000002233 -0.000004557 -0.000001583 0.000003670 -0.000000192 0.000001637 -0.000003870 -0.000000992 -0.000001264 -0.000000687 -0.000003770 -0.000005055 -0.000001016 0.000002519 -0.000004034 0.000004450 0.000008102 0.000000250 -0.000003530 0.000003520 -0.000000049 0.000001054 0.000003347 -0.000003053 0.000008915 -0.000009604 0.000001291 -0.000002274 -0.000000476 -0.000001286 0.000000390 0.000001044 -0.000002608 -0.000002401 0.000004503 -0.000000399 -0.000007523 0.000005291 0.000006918 0.000005207 0.000002312 -0.000000267 0.000010493 0.000001448 0.000008517 0.000005762 0.000000329 0.000000573 -0.000004841 0.000002327 -0.000001103 -0.000001921 0.000001591 -0.000002031 -0.000001842 0.000005769 -0.000000282 0.000012653 -0.000011048 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,7,5,3,4,6,8,12,1,2/CRV:11.3,13.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s8;s1s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000091167 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,10,9,7,5,3,4,6,8,12,1,2/CRV:11.3,13.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s8;s1s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7721.inp" -scrdir="/scratch/" chk=000091167-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 000091167 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000158 0.000028 0.077966 0.022382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.9733955499 174 400 174 52 52 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 35 35 35 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,7,5,3,4,6,8,12,1,2/CRV:11.3,13.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s8;s1s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318960 0.000000 5.645288 4.575939 0.000000 4.139420 3.413692 1.545069 0.000000 6.477712 5.538937 1.545163 2.581217 0.000000 3.718685 2.942207 2.572510 1.544954 3.958205 0.000000 7.959799 6.828121 2.581426 3.964125 1.545358 5.153919 0.000000 2.420846 2.488414 3.966410 2.593079 5.173968 1.546815 6.514896 0.000000 8.952991 7.941035 3.965419 5.164495 2.583278 6.503474 1.545340 7.757127 0.000000 10.403157 9.255830 5.164270 6.511064 3.966618 7.736749 2.582845 9.083774 1.545829 0.000000 3.159389 3.308855 5.137357 3.963363 6.495716 2.570732 7.716535 1.556943 9.057497 10.298215 0.000000 1.406615 1.251263 4.548441 3.139451 5.557027 2.531595 6.955167 1.523391 8.078638 9.456586 2.495626 0.000000 11.468687 10.423304 6.506521 7.741396 5.160179 9.064411 3.961588 10.333997 2.576904 1.544102 11.622903 10.623028 0.000000 5.910381 4.425524 1.109844 2.177748 2.179768 2.799089 2.810830 4.254136 4.253405 5.282684 5.283098 4.668880 6.686461 0.000000 6.216906 5.304298 1.110586 2.181725 2.179708 2.798665 2.809053 4.240976 4.251745 5.280609 5.203193 5.126744 6.684815 1.776787 0.000000 3.740101 2.834470 2.175976 1.108707 2.811128 2.179799 4.250848 2.840878 5.284310 6.690484 4.313533 2.804013 7.821986 2.523666 3.093537 0.000000 4.199053 4.071281 2.180203 1.110447 2.808649 2.183238 4.251626 2.818982 5.281672 6.690083 4.217517 3.509660 7.819682 3.094099 2.539002 1.780833 0.000000 6.227874 5.204170 2.179183 2.808618 1.110064 4.248510 2.180212 5.302570 2.813161 4.255421 6.716632 5.374706 5.278860 2.533439 3.094847 2.582014 3.129886 0.000000 6.517487 5.968162 2.180634 2.810992 1.110356 4.248219 2.180120 5.291208 2.811690 4.254552 6.653662 5.775481 5.277790 3.095749 2.536105 3.139734 2.580995 1.776131 0.000000 4.545084 3.984330 2.796651 2.179930 4.240159 1.108696 5.264539 2.164159 6.674677 7.807260 2.710955 3.469670 9.185550 3.118585 2.563874 3.094324 2.541038 4.777317 4.435829 0.000000 4.093993 2.686189 2.812251 2.179814 4.253325 1.107584 5.282918 2.172262 6.691179 7.826493 2.844926 2.726375 9.203111 2.582192 3.138261 2.522253 3.096847 4.443590 4.788519 1.782330 0.000000 8.150478 6.728630 2.809460 4.250903 2.179597 5.270613 1.110253 6.694135 2.179846 2.811034 7.814376 7.034900 4.250058 2.581793 3.132028 4.439206 4.785180 2.534512 3.095317 5.442129 5.163984 0.000000 8.374044 7.335297 2.809949 4.252337 2.180505 5.269611 1.110467 6.684702 2.179727 2.810664 7.759486 7.345502 4.250167 3.134263 2.579980 4.785388 4.445896 3.095993 2.536431 5.143836 5.462536 1.776032 0.000000 2.458373 3.280179 4.235973 2.788923 5.258016 2.188389 6.669388 1.106518 7.802444 9.186039 2.174333 2.131952 10.359556 4.770244 4.439202 3.105716 2.559653 5.430205 5.140586 2.567743 3.090938 7.021105 6.799471 0.000000 8.776300 7.713955 4.254944 5.284105 2.813139 6.686719 2.180834 7.846049 1.110316 2.179675 9.219941 7.956908 2.802802 4.447527 4.787852 5.168356 5.461172 2.586362 3.135617 7.030662 6.816498 2.535949 3.095982 7.921802 0.000000 8.984124 8.248356 4.255360 5.285226 2.813873 6.685951 2.181243 7.837950 1.110393 2.179617 9.173461 8.232679 2.803181 4.789542 4.446563 5.468460 5.166394 3.138464 2.585400 6.802476 7.045421 3.096305 2.536341 7.725962 1.775909 0.000000 10.720706 9.633506 5.279841 6.687897 4.252055 7.811834 2.809399 9.203739 2.178461 1.109400 10.327947 9.744620 2.181844 5.459467 5.160205 7.039628 6.812605 4.787224 4.445222 7.724051 7.946492 3.132611 2.580226 9.278286 3.093648 2.533319 0.000000 10.546688 9.179736 5.278679 6.686294 4.250924 7.811669 2.808263 9.209882 2.178109 1.109297 10.368401 9.512269 2.181989 5.161321 5.455948 6.808660 7.037996 4.444612 4.785492 7.924735 7.743512 2.579529 3.130784 9.441191 2.533511 3.093350 1.774610 0.000000 3.668840 3.184967 5.305297 4.304818 6.738778 2.821515 7.854249 2.203941 9.254361 10.420292 1.104947 2.775881 11.793605 5.218272 5.410465 4.577453 4.800806 6.919617 7.065699 3.024038 2.649322 7.795716 7.924574 3.099055 9.389751 9.497031 10.470997 10.372988 0.000000 4.086797 4.296032 5.221417 4.211133 6.614541 2.814253 7.742807 2.189814 9.117415 10.295146 1.104506 3.458298 11.649980 5.455917 5.051672 4.801711 4.340421 7.006762 6.696898 2.497833 3.228415 7.902762 7.628356 2.510102 9.408484 9.179242 10.206953 10.412599 1.789740 0.000000 2.907095 3.653964 6.087216 4.791651 7.365548 3.535003 8.660987 2.212847 9.945231 11.239858 1.103902 2.734193 12.520208 6.276786 6.203988 5.011850 4.920118 7.511205 7.449801 3.742682 3.843348 8.795425 8.742399 2.521238 10.056277 10.009889 11.300148 11.340448 1.794117 1.790475 0.000000 11.372034 10.289581 6.723172 7.860550 5.317618 9.233956 4.283484 10.439753 2.842901 2.198043 11.787464 10.570276 1.106528 6.845312 7.071690 7.784003 7.981911 5.202042 5.496960 9.483011 9.330098 4.472427 4.813900 10.489578 2.615693 3.164364 3.108234 2.548690 11.936300 11.915726 12.647075 0.000000 11.536132 10.700066 6.724991 7.863120 5.319729 9.235076 4.284943 10.435484 2.844356 2.198099 11.752684 10.782455 1.106560 7.074862 6.845360 7.989409 7.784056 5.500855 5.203065 9.315728 9.501077 4.815041 4.473604 10.343632 3.165902 2.617673 2.547458 3.108323 12.022954 11.736232 12.611855 1.785586 0.000000 12.474322 11.348129 7.361361 8.671770 6.100323 9.933293 4.781678 11.256738 3.540604 2.205070 12.495236 11.580158 1.105701 7.464720 7.463229 8.790906 8.790123 6.268332 6.267918 10.001175 10.019905 4.938577 4.939096 11.318680 3.819237 3.820174 2.530902 2.530146 12.622183 12.486701 13.425102 1.787435 1.787350 0.000000 0.996293 2.386134 6.210972 4.763640 6.946032 4.453217 8.413784 3.285677 9.336649 10.788407 3.969987 1.970763 11.801211 6.379833 6.893526 4.169081 4.910858 6.550562 7.049640 5.368648 4.668643 8.539807 8.928666 3.428447 9.048654 9.416312 11.191879 10.884034 4.300119 4.967595 3.668731 11.615268 11.907567 12.813322 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,10,9,7,5,3,4,6,8,12,1,2/CRV:11.3,13.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s8;s1s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1621959 0.1730613 0.1667643 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= 7503 NPrTT= 36924 LenC2= 6352 LenP2D= 20480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.652062026864 -581.795297528377 -0.143235501513 -581.912411135597 -0.117113607220 -580.858985528556 1.053425607041 -581.947744740589 -1.088759212033 -582.058581724710 -0.110836984121 -582.060644902087 -0.002063177377 -582.061236263347 -0.000591361260 -582.061262874218 -0.000026610871 -582.061387500775 -0.000124626558 -582.061386325207 0.000001175569 -582.061387709182 -0.000001383975 -582.061387737311 -0.000000028130 -582.061387743368 -0.000000006056 -582.061387744785 -0.000000001417 -582.061387744810 -0.000000000025 -582.061387744818 -0.000000000008 -582.061387745 17 5.789823899332e+02 -2.901357820218e+03 9.673406469898e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597724. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.16D+02 3.61D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 1.68D+01 1.44D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 3.74D-02 3.06D-02. 104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 9.89D-06 3.73D-04. 43 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 4.75D-10 1.93D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.36D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.343 0.426 116.350 4.264 -0.232 107.455 185.149 -4.338 189.094 14.936 6.082 204.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.900S 2017-06-19T07:48:15.000+02:00 -18.80918 -18.76565 -10.03382 -9.92247 -9.89637 -9.89327 -9.88611 -9.88415 -9.88405 -9.88253 -9.88188 -9.88148 -9.87606 -1.01415 -0.93378 -0.74455 -0.72190 -0.69852 -0.66451 -0.62322 -0.60452 -0.57594 -0.53342 -0.51036 -0.50685 -0.50412 -0.45621 -0.42251 -0.41236 -0.40790 -0.39714 -0.38780 -0.37398 -0.37031 -0.36298 -0.35192 -0.34181 -0.33908 -0.33646 -0.32095 -0.31495 -0.30314 -0.29746 -0.29432 -0.28326 -0.28212 -0.27502 -0.27360 -0.27020 -0.26793 -0.25401 -0.23055 -0.05084 0.03832 0.08535 0.08690 0.09285 0.09517 0.10769 0.11310 0.12438 0.12682 0.13702 0.14424 0.14668 0.15436 0.15693 0.15896 0.16418 0.17023 0.17383 0.18010 0.18202 0.18833 0.19162 0.19855 0.20003 0.20642 0.20926 0.21773 0.22344 0.22878 0.23440 0.24257 0.24560 0.25816 0.27060 0.27433 0.28231 0.28784 0.29777 0.30830 0.31183 0.31383 0.31682 0.33960 0.34608 0.35703 0.36748 0.37359 0.37906 0.38624 0.39268 0.40737 0.42371 0.42881 0.44525 0.45591 0.48178 0.48436 0.48859 0.49902 0.51109 0.51843 0.53567 0.54408 0.55682 0.56799 0.59374 0.60648 0.65691 0.71222 0.73658 0.78583 0.80633 0.83075 0.84426 0.85731 0.88742 0.89722 0.93535 0.94567 0.97799 0.98384 0.98566 0.99655 1.00528 1.01910 1.03279 1.04522 1.05990 1.08256 1.08720 1.09576 1.10231 1.13205 1.14515 1.15565 1.17818 1.18370 1.18762 1.19808 1.23280 1.24897 1.28244 1.29979 1.35978 1.45185 1.54533 1.60870 1.72123 22.39657 22.49921 22.55463 22.58604 22.60956 22.63021 22.65022 22.66601 22.68076 22.69355 22.69642 41.45800 41.54026 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.418710 -0.236723 -0.380673 -0.383908 -0.384078 -0.401109 -0.372985 -0.133026 -0.353567 -0.356597 -0.715135 0.161360 -0.696657 0.198831 0.188396 0.217496 0.186992 0.195510 0.190762 0.195976 0.221640 0.191217 0.188348 0.237940 0.188682 0.187193 0.194306 0.195329 0.227327 0.223611 0.235272 0.210012 0.209372 0.214853 0.372744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.045966 -0.236723 0.006554 0.020580 0.002194 0.016507 0.006580 0.104915 0.022307 0.033038 -0.028926 0.161360 -0.062421 0.00000 -1.52493651e-01 -2.92100727e-01 -4.79202494e-01 1.54343428e+02 4.25614076e-01 1.16350251e+02 4.26413107e+00 -2.32410836e-01 1.07454843e+02 -0.0008 0.0000 0.0007 3.2506 6.0065 12.8872 20.3251 28.7354 43.9307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0283 28.6990 43.2294 47.4603 68.6350 92.2742 109.0125 126.0718 142.8919 150.3119 177.8285 202.6263 226.7496 235.1646 242.6014 271.4030 319.7410 390.4051 428.7916 490.6204 503.3876 578.1564 613.5816 715.0706 721.4740 726.4337 738.3696 760.2574 796.6945 858.6183 888.1055 914.2981 933.6223 982.5732 990.5704 1018.5636 1018.9994 1030.4644 1039.1302 1060.3061 1079.1703 1080.3767 1086.8365 1107.5468 1126.0818 1159.4439 1188.9326 1217.7074 1225.2155 1243.5113 1255.4380 1264.3829 1280.6869 1283.2818 1288.5483 1296.5091 1301.5926 1307.0939 1334.2795 1351.9647 1355.8999 1358.7712 1363.0916 1386.1705 1388.6230 1453.7591 1460.4574 1461.7156 1465.1427 1470.0881 1472.2590 1477.0926 1477.7476 1481.1315 1484.0520 1488.3821 1660.7093 2949.5433 2950.2475 2952.8245 2956.9619 2962.2620 2967.4572 2971.4266 2977.8652 2983.5535 2986.3367 2990.6937 3000.9439 3011.3883 3016.3746 3026.6913 3038.3469 3050.6566 3067.9006 3070.3511 3087.2606 3093.3624 3503.7167 8.9859 3.6868 1.7885 3.6478 3.3838 1.6421 3.0784 2.6318 1.8847 2.1813 3.0991 1.0936 2.9411 1.1278 3.6371 2.9795 3.2714 3.5716 3.2136 3.0162 3.2024 3.3260 1.2522 2.9063 1.0748 1.1902 1.4525 1.5812 1.3345 1.2631 1.9158 1.6588 1.3498 4.4779 1.3776 2.6620 2.2564 1.6053 2.5361 2.9592 2.2961 2.1987 2.4123 1.5661 2.4578 2.1126 1.7216 1.3047 1.4465 1.5275 1.2871 1.3038 1.1996 1.0833 1.1697 1.0936 1.1235 1.3328 1.4132 1.5340 1.6417 1.5684 1.6770 1.2549 1.2177 1.0790 1.0733 1.0690 1.0730 1.0791 1.0473 1.0765 1.0462 1.0641 1.0870 1.0908 8.0807 1.0587 1.0587 1.0593 1.0599 1.0599 1.0588 1.0364 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