Gaussian 09 GINC-KIMIK2111 CBGUSER 000144994 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,7,8,10,4,5,11,12,6,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,10.3,11.3,14.1/rA:35O1NCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s5;s6s9;s2;s11;s12;s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-426.inp" -scrdir="/scratch/" chk=000144994.chk nprocshared=8 mem=21GB #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 000144994 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 11 26 4 5 7 8 6 15 16 9 17 18 10 19 20 21 22 23 24 10 25 12 27 28 13 14 29 30 31 32 33 34 35 1.2301 1.3687 1.4556 1.0136 1.545 1.5372 1.5434 1.5395 1.5125 1.0986 1.0987 1.513 1.097 1.0968 1.3429 1.096 1.096 1.0946 1.0959 1.0959 1.0959 1.483 1.0837 1.5383 1.0975 1.0981 1.5311 1.5309 1.0977 1.0957 1.0943 1.0955 1.095 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 11 4 4 4 5 5 7 3 3 3 6 6 15 3 3 3 9 9 17 2 2 4 3 3 3 19 19 20 3 3 3 22 22 23 1 1 5 6 6 9 2 2 2 12 12 27 11 11 11 13 13 14 12 12 12 30 30 31 12 12 12 33 33 34 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 26 26 5 7 8 7 8 8 6 15 16 15 16 16 9 17 18 17 18 18 4 10 10 19 20 21 20 21 21 22 23 24 23 24 24 5 10 10 9 25 25 12 27 28 27 28 28 13 14 29 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.5195 118.7275 120.8648 109.4602 110.664 109.1231 110.3824 109.1814 107.9933 114.2081 108.7683 110.0304 109.6518 107.553 106.3376 112.5814 110.8786 110.1283 107.0425 108.2503 107.7798 115.6763 122.6471 121.6762 110.9363 110.9563 112.43 107.5088 107.3853 107.3975 111.2833 111.1545 111.1544 107.608 107.6526 107.8132 121.4848 119.6023 118.8453 121.3539 124.0085 114.6273 112.4547 109.7978 110.2372 108.3178 107.7173 108.193 109.7195 112.5686 108.6848 109.6344 107.9615 108.1494 110.5371 111.9647 111.3108 106.9521 107.7434 108.1333 110.5426 111.2319 110.9056 108.0199 107.865 108.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 26 26 6 6 6 26 26 26 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 15 15 16 16 3 3 17 17 18 18 2 2 4 4 1 1 5 5 2 2 2 27 27 27 28 28 28 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 10 4 10 12 27 28 12 27 28 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 10 2 10 2 10 1 10 1 10 1 10 9 25 9 25 6 25 6 25 13 14 29 13 14 29 13 14 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -176.4115 3.8046 -7.1023 173.1137 -177.1474 62.1749 -56.9278 13.7771 -106.9006 133.9967 -48.3045 -171.1387 72.7506 73.5689 -49.2653 -165.3759 -167.7327 69.4331 -46.6776 51.3225 -68.5686 172.2303 -70.72 169.389 50.1878 170.7148 50.8237 -68.3774 59.68 179.1167 -60.5868 -178.9898 -59.553 60.7434 -59.7016 59.7352 -179.9684 59.9791 179.9025 -60.0008 -59.6218 60.3016 -179.6017 -179.6684 -59.7449 60.3517 -157.084 22.7022 -34.7313 145.055 80.4977 -99.716 153.1306 -29.8719 -84.7834 92.2141 31.1538 -151.8487 -178.6628 0.1014 1.566 -179.6698 179.2705 0.3974 2.2153 -176.6578 57.793 -179.8276 -60.0488 179.3182 -58.3023 61.4764 -63.8722 58.5072 178.2859 177.9311 -62.9373 58.2308 53.8239 172.9555 -65.8764 -63.7778 55.3538 176.5219 58.7902 -61.2098 178.383 -178.7824 61.2176 -59.1896 -61.2982 178.7019 58.2946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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= 8001 NPrTT= 39697 LenC2= 7348 LenP2D= 24331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.44D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00187 0.00232 0.00247 0.00331 0.00358 0.00539 0.00598 0.01176 0.01280 0.01567 0.01986 0.02045 0.02794 0.03617 0.03748 0.03814 0.04356 0.04618 0.04715 0.04728 0.05014 0.05244 0.05354 0.05375 0.05386 0.05466 0.05472 0.05482 0.05515 0.05565 0.05593 0.05628 0.06865 0.08904 0.09311 0.09526 0.09768 0.11035 0.12853 0.13391 0.14156 0.15583 0.15942 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16020 0.16032 0.16052 0.16123 0.16436 0.16703 0.17749 0.20438 0.21588 0.22359 0.23661 0.24607 0.26840 0.27216 0.27908 0.28250 0.28721 0.29194 0.29673 0.30098 0.30290 0.31665 0.33047 0.33849 0.33859 0.33860 0.33983 0.33994 0.34053 0.34115 0.34127 0.34141 0.34145 0.34158 0.34171 0.34197 0.34222 0.34263 0.34274 0.34313 0.34374 0.35173 0.36964 0.37640 0.45406 0.50356 0.58188 0.84282 RFO step: Lambda=-1.36304352D-08. 1 2 0.00086843 0.00000044 0.00000040 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.41387 2.60560 2.77809 1.92921 2.94160 2.93798 2.93220 2.92671 2.87794 2.09758 2.09817 2.90836 2.09941 2.08924 2.62611 2.09191 2.08925 2.08651 2.09159 2.08956 2.09249 2.75220 2.06840 2.92397 2.09872 2.09860 2.92550 2.92133 2.10149 2.08830 2.08969 2.09096 2.08926 2.09167 2.08781 2.16901 2.06207 2.05164 1.88449 1.92650 1.90464 1.92570 1.91627 1.90606 1.97580 1.91080 1.89759 1.91874 1.89453 1.86278 1.99786 1.90835 1.93727 1.87248 1.88126 1.86066 2.01620 2.15083 2.11591 1.93398 1.92659 1.94771 1.88216 1.88956 1.88167 1.94304 1.93051 1.94099 1.88112 1.88604 1.87967 2.09728 2.13409 2.05160 2.13189 2.12453 2.02668 1.94946 1.91161 1.91026 1.91667 1.90838 1.86554 1.95203 1.91417 1.88077 1.93435 1.89585 1.88456 1.93309 1.96275 1.92628 1.88059 1.88293 1.87527 1.94684 1.93270 1.93410 1.88383 1.88465 1.87931 -3.08139 0.03701 0.02643 -3.13836 -3.07938 1.07649 -0.96345 0.09580 -2.03151 2.21174 -0.89023 -3.03759 1.21664 1.21604 -0.93132 -2.96028 -2.97234 1.16347 -0.86548 0.90509 -1.19590 3.03942 -1.20168 2.98052 0.93265 2.97982 0.87884 -1.16903 1.05969 -3.13963 -1.04747 3.14113 -1.05818 1.03397 -1.03426 1.04961 -3.14141 1.03570 3.12672 -1.06861 -1.02659 1.06443 -3.13090 -3.14014 -1.04912 1.03874 -2.67276 0.49152 -0.52978 2.63450 1.50183 -1.61707 2.66365 -0.50015 -1.49875 1.62063 0.49912 -2.66468 3.12905 0.00152 -0.03702 3.11863 -3.12638 0.00190 0.03793 -3.11698 1.14765 -2.98217 -0.93485 -3.01113 -0.85777 1.18955 -0.96937 1.18399 -3.05187 -3.08956 -0.98422 1.10957 1.05171 -3.12614 -1.03235 -1.01597 1.08936 -3.10003 1.03777 -1.06065 3.13819 -3.08169 1.10307 -0.98128 -1.00718 -3.10560 1.09324 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 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 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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0.00005 0.00006 0.00002 -0.00027 -0.00026 -0.00037 -0.00037 -0.00028 -0.00028 -0.00017 0.00009 -0.00014 0.00012 0.00028 0.00003 0.00028 0.00003 -0.00005 -0.00005 -0.00002 -0.00011 -0.00010 -0.00008 -0.00007 -0.00006 -0.00004 0.00004 0.00004 0.00005 -0.00005 -0.00004 -0.00003 0.00006 0.00006 0.00007 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00010 -0.00009 -0.00011 0.00003 -0.00003 0.00003 -0.00001 0.00006 0.00000 0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00005 -0.00007 0.00007 -0.00002 0.00007 0.00000 -0.00005 0.00004 0.00003 -0.00004 0.00001 -0.00002 -0.00002 -0.00009 -0.00013 0.00007 0.00007 -0.00001 0.00010 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 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-0.00095 -0.00097 -0.00100 2.41391 2.60556 2.77812 1.92919 2.94166 2.93799 2.93221 2.92666 2.87790 2.09757 2.09818 2.90831 2.09939 2.08922 2.62617 2.09190 2.08925 2.08650 2.09159 2.08956 2.09248 2.75217 2.06837 2.92401 2.09869 2.09860 2.92552 2.92132 2.10146 2.08831 2.08970 2.09095 2.08925 2.09165 2.08780 2.16901 2.06212 2.05159 1.88443 1.92657 1.90462 1.92577 1.91627 1.90601 1.97584 1.91083 1.89755 1.91875 1.89450 1.86276 1.99777 1.90822 1.93735 1.87255 1.88124 1.86077 2.01619 2.15079 2.11597 1.93396 1.92659 1.94774 1.88217 1.88956 1.88164 1.94307 1.93053 1.94098 1.88111 1.88602 1.87967 2.09727 2.13410 2.05159 2.13183 2.12437 2.02690 1.94948 1.91148 1.91031 1.91670 1.90839 1.86557 1.95203 1.91427 1.88081 1.93426 1.89583 1.88453 1.93312 1.96286 1.92627 1.88047 1.88290 1.87527 1.94683 1.93271 1.93406 1.88385 1.88464 1.87935 -3.08128 0.03721 0.02662 -3.13808 -3.08044 1.07546 -0.96446 0.09466 -2.03262 2.21064 -0.89010 -3.03753 1.21673 1.21625 -0.93118 -2.96010 -2.97217 1.16359 -0.86533 0.90543 -1.19549 3.03974 -1.20141 2.98085 0.93290 2.98010 0.87918 -1.16877 1.05989 -3.13942 -1.04727 3.14134 -1.05797 1.03417 -1.03404 1.04984 -3.14120 1.03570 3.12673 -1.06860 -1.02650 1.06454 -3.13080 -3.14010 -1.04907 1.03878 -2.67295 0.49125 -0.52990 2.63430 1.50168 -1.61731 2.66286 -0.50086 -1.49972 1.61975 0.49830 -2.66541 3.12890 0.00180 -0.03709 3.11900 -3.12573 0.00213 0.03849 -3.11684 1.14739 -2.98247 -0.93511 -3.01152 -0.85821 1.18916 -0.96970 1.18362 -3.05220 -3.09032 -0.98504 1.10883 1.05089 -3.12702 -1.03315 -1.01670 1.08858 -3.10074 1.03691 -1.06154 3.13728 -3.08255 1.10220 -0.98218 -1.00813 -3.10657 1.09224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003121 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.148430e-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 R35 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 11 26 4 5 7 8 6 15 16 9 17 18 10 19 20 21 22 23 24 10 25 12 27 28 13 14 29 30 31 32 33 34 35 1.2774 1.3788 1.4701 1.0209 1.5566 1.5547 1.5517 1.5488 1.5229 1.11 1.1103 1.539 1.111 1.1056 1.3897 1.107 1.1056 1.1041 1.1068 1.1057 1.1073 1.4564 1.0945 1.5473 1.1106 1.1105 1.5481 1.5459 1.1121 1.1051 1.1058 1.1065 1.1056 1.1069 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 11 4 4 4 5 5 7 3 3 3 6 6 15 3 3 3 9 9 17 2 2 4 3 3 3 19 19 20 3 3 3 22 22 23 1 1 5 6 6 9 2 2 2 12 12 27 11 11 11 13 13 14 12 12 12 30 30 31 12 12 12 33 33 34 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 26 26 5 7 8 7 8 8 6 15 16 15 16 16 9 17 18 17 18 18 4 10 10 19 20 21 20 21 21 22 23 24 23 24 24 5 10 10 9 25 25 12 27 28 27 28 28 13 14 29 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 124.2751 118.1477 117.5503 107.9736 110.3804 109.1279 110.3346 109.7939 109.2093 113.2051 109.481 108.724 109.9354 108.5484 106.7296 114.4689 109.3403 110.9976 107.2854 107.7881 106.6082 115.52 123.2335 121.2329 110.809 110.3857 111.5956 107.8396 108.2639 107.8116 111.3282 110.61 111.2106 107.7804 108.0622 107.6974 120.1651 122.2742 117.5479 122.1484 121.7268 116.1203 111.6959 109.5272 109.4497 109.817 109.3424 106.8877 111.843 109.6736 107.7603 110.8301 108.6241 107.9773 110.7581 112.4573 110.3675 107.7497 107.8838 107.445 111.5456 110.7353 110.816 107.9357 107.9824 107.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 26 26 6 6 6 26 26 26 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 15 15 16 16 3 3 17 17 18 18 2 2 4 4 1 1 5 5 2 2 2 27 27 27 28 28 28 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 10 4 10 12 27 28 12 27 28 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 10 2 10 2 10 1 10 1 10 1 10 9 25 9 25 6 25 6 25 13 14 29 13 14 29 13 14 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -176.5506 2.1203 1.5141 -179.815 -176.4357 61.6781 -55.2016 5.489 -116.3972 126.7231 -51.0061 -174.0412 69.7081 69.6741 -53.361 -169.6116 -170.3027 66.6622 -49.5885 51.8577 -68.5199 174.146 -68.8511 170.7712 53.4371 170.7312 50.3536 -66.9805 60.7156 -179.8874 -60.0156 179.9736 -60.6294 59.2424 -59.2586 60.1384 -179.9898 59.3412 179.1479 -61.2268 -58.8194 60.9873 -179.3874 -179.9167 -60.1101 59.5152 -153.1379 28.1623 -30.3544 150.9458 86.0484 -92.6514 152.6159 -28.6566 -85.872 92.8555 28.5977 -152.6748 179.2815 0.0869 -2.1213 178.6842 -179.1282 0.1088 2.173 -178.59 65.7558 -170.8659 -53.563 -172.5251 -49.1467 68.1562 -55.5406 67.8378 -174.8593 -177.0188 -56.3919 63.5734 60.2587 -179.1145 -59.1491 -58.2108 62.416 -177.6186 59.46 -60.7708 179.8048 -176.5678 63.2013 -56.223 -57.707 -177.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,8,10,4,5,11,12,6,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,10.3,11.3,14.1/rA:35O1NCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s5;s6s9;s2;s11;s12;s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.725940 0.000000 3.648327 3.769884 0.000000 4.138867 2.440264 1.545026 0.000000 2.397189 4.282317 1.537172 2.516438 0.000000 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5.588382 6.364164 6.218397 6.825379 5.268557 6.750373 7.552950 7.010094 2.536918 2.847743 0.000000 4.910222 2.117006 5.170751 4.237443 5.336102 2.806856 5.147953 6.600630 4.277523 2.889304 1.110531 2.183042 2.768496 2.828095 4.453917 4.847614 5.868852 6.160008 5.422945 6.071555 4.332043 6.950551 7.360511 6.837289 2.370680 2.897407 1.784174 0.000000 7.216059 2.678402 6.358763 4.898952 6.902837 4.021159 6.717938 7.371058 6.294282 4.879079 2.163457 1.112058 2.175528 2.165103 4.711627 5.052903 7.097516 7.935591 6.646760 7.806140 6.293528 7.451824 8.382988 7.316892 4.761891 2.446612 2.551691 3.084180 0.000000 8.486230 4.045728 7.402930 6.150607 8.192381 5.353902 7.248441 8.441443 7.593602 6.200038 3.524527 2.197847 1.105081 2.805647 5.659127 6.643713 8.657903 9.089937 6.922906 8.290326 6.708557 8.799294 9.364953 8.181743 6.038738 3.710602 4.362936 3.800331 2.509519 0.000000 7.192481 2.761640 5.710695 4.541540 6.622091 3.916971 5.506301 6.726152 6.195593 4.903119 2.822324 2.219766 1.105817 3.526535 3.980941 5.163830 7.151251 7.484991 5.144731 6.555097 5.046688 7.163840 7.621946 6.452171 4.984309 2.345583 3.870123 3.089080 2.562481 1.785812 0.000000 7.261072 3.517748 6.636374 5.619222 7.273727 4.605885 6.267454 7.875680 6.505642 5.169074 2.847325 2.193928 1.106489 2.791311 5.302861 6.321264 7.896846 8.061514 6.090864 7.229451 5.531170 8.366064 8.678825 7.758901 4.887700 3.578684 3.813922 2.599246 3.099602 1.787879 1.783474 0.000000 7.378010 4.104009 7.755886 6.471780 7.861536 5.187570 8.084779 8.993600 6.825991 5.431435 2.787922 2.206231 3.519045 1.105587 6.609394 6.633829 8.049026 8.826441 8.268274 9.080895 7.420361 9.050415 9.910392 9.172521 4.816806 4.432795 2.478454 3.223722 2.506348 3.808695 4.392680 3.825049 0.000000 7.292348 4.192112 7.723544 6.609821 7.912061 5.251783 7.703958 9.079524 6.800250 5.408018 2.786870 2.196952 2.829515 1.106866 6.656067 7.053849 8.335502 8.766102 7.835555 8.649325 6.887285 9.348705 9.910932 9.211107 4.712039 4.591443 2.999861 2.633932 3.095479 3.204553 3.842115 2.620786 1.789182 0.000000 8.555080 4.673420 8.425686 7.104984 8.807897 5.955023 8.537143 9.612713 7.889440 6.439299 3.499618 2.196438 2.773773 1.104822 6.970566 7.395188 9.114724 9.760663 8.506334 9.569584 7.873893 9.787151 10.553497 9.601431 5.933441 4.719900 3.720778 3.827916 2.527368 2.576838 3.807974 3.100358 1.788059 1.785618 0.000000 1.1660898 0.3178527 0.2732876 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= 178 179 179 179 179 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 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= 8001 NPrTT= 39697 LenC2= 7332 LenP2D= 24199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 178 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.631251518655 -598.667806950423 -0.036555431768 -598.894109311198 -0.226302360775 -596.253454252480 2.640655058718 -598.750121706779 -2.496667454299 -599.025384703217 -0.275262996438 -599.035830294704 -0.010445591487 -599.037349049226 -0.001518754522 -599.037764352304 -0.000415303078 -599.037765414692 -0.000001062388 -599.037799888008 -0.000034473317 -599.037800253270 -0.000000365261 -599.037800202685 0.000000050585 -599.037800312652 -0.000000109967 -599.037800318813 -0.000000006161 -599.037800319074 -0.000000000261 -599.037800319147 -0.000000000073 -599.037800319158 -0.000000000011 -599.037800319 18 5.966485655888e+02 -3.243447409106e+03 1.122561899867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 2818572288 MDV= 2679782218 LenX= 2679782218 LenY= 2679748653 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39674878e+00 2.06511736e+00 -5.67473557e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018901253 -0.059511289 0.014978296 0.002700948 -0.003204647 0.000593320 -0.005037752 0.005905608 -0.000681384 0.000409379 -0.001162523 -0.000394579 0.002416044 0.004735963 0.004467231 0.002996382 0.034142836 -0.004500567 0.002436034 -0.001375841 0.000529151 0.001391340 0.000393867 -0.001372616 0.033932402 0.038983314 -0.009577742 -0.031660842 -0.032575899 0.007117469 0.016036969 0.004631318 -0.005419192 -0.001460057 0.006043708 0.006799066 0.003636501 0.006077760 -0.000358997 -0.004226474 -0.003956735 -0.004514797 0.002848399 0.006190158 0.002270037 -0.003290905 0.001054261 -0.007484666 -0.002467753 0.000573856 -0.007682044 -0.005098654 -0.002701524 0.000909217 0.001458905 0.006924918 0.000757470 -0.006019754 -0.001507706 0.001409465 0.004557403 -0.004785559 0.001931211 -0.000451996 -0.000948256 -0.007191338 -0.005381431 -0.001331289 0.002899416 0.001290427 0.007211595 0.001722003 0.003582564 -0.004326900 0.000713073 0.004192675 0.004562189 -0.000374302 -0.002364666 -0.008579806 -0.004265694 -0.003111883 -0.003381215 0.005523359 0.000461364 0.002770605 -0.008456491 0.006135928 0.002822056 0.000582935 -0.005080097 0.005455046 0.001111601 -0.001732938 -0.002825792 0.005923513 0.001118563 -0.006434381 -0.004421978 -0.000398295 -0.002920248 0.006556039 0.005082522 0.003050551 -0.000097488 0.059511289 0.010661942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.049250268825 -599.049266986642 -0.000016717817 -599.049266854344 0.000000132297 -599.049267010468 -0.000000156123 -599.049267017013 -0.000000006546 -599.049267019283 -0.000000002270 -599.049267019476 -0.000000000193 -599.049267019476 0.000000000000 -599.049267019 8 5.958616952096e+02 -3.220647276433e+03 1.111613855020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 2818572288 MDV= 2679782218 LenX= 2679782218 LenY= 2679748653 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= 16653 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 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 -18.707226 -14.032089 -9.957354 -9.950610 -9.941177 -9.925544 -9.919703 -9.912129 -9.898515 -9.897356 -9.885130 -9.884216 -9.878716 -9.877097 -0.898862 -0.873222 -0.765401 -0.740715 -0.690281 -0.657216 -0.630613 -0.620720 -0.616726 -0.614589 -0.547834 -0.526885 -0.496070 -0.455343 -0.449682 -0.440346 -0.430178 -0.412623 -0.402026 -0.392869 -0.389996 -0.378183 -0.368780 -0.357027 -0.347807 -0.342751 -0.334579 -0.332969 -0.323751 -0.313959 -0.313305 -0.310123 -0.304169 -0.299603 -0.282528 -0.279346 -0.272215 -0.263983 -0.177909 -0.162118 -0.049958 0.040082 0.043616 0.069659 0.077268 0.093976 0.100557 0.105409 0.107842 0.112003 0.119005 0.130559 0.133374 0.137435 0.143559 0.144425 0.154744 0.155827 0.159629 0.165236 0.168968 0.171583 0.175339 0.187911 0.192977 0.195076 0.201547 0.208901 0.214256 0.218523 0.230349 0.233246 0.246488 0.251960 0.258832 0.265210 0.265959 0.280212 0.283551 0.286750 0.300556 0.306815 0.313494 0.324291 0.335191 0.346394 0.347109 0.360080 0.360993 0.367482 0.367945 0.386776 0.397129 0.407249 0.413718 0.423594 0.433068 0.450946 0.456147 0.472873 0.477325 0.485756 0.505407 0.509417 0.521216 0.540627 0.552853 0.561052 0.584498 0.602658 0.623075 0.649437 0.669830 0.720077 0.746864 0.789664 0.816173 0.825901 0.832069 0.843723 0.905637 0.914088 0.926967 0.938666 0.943771 0.952310 0.979732 1.001708 1.010099 1.025434 1.031750 1.040824 1.050632 1.067545 1.081496 1.114046 1.119497 1.129897 1.132337 1.140308 1.147508 1.156988 1.179018 1.195139 1.232019 1.259394 1.278558 1.289665 1.327197 1.365635 1.413365 1.439459 1.537312 1.729812 22.393611 22.486485 22.555717 22.565995 22.599455 22.620898 22.646807 22.652081 22.657850 22.670821 22.678677 22.738684 31.533153 41.599647 29.117659 22.045486 15.957074 15.956859 15.958367 15.959572 15.960927 15.955880 15.957153 15.957059 15.956381 15.955355 15.956381 15.953136 2.586359 1.851586 1.385792 1.397590 1.573232 1.514854 1.347900 1.458983 1.422701 1.381402 1.462235 1.433831 1.441707 1.190714 1.451008 1.263445 1.036375 1.028320 1.064182 1.090763 1.049583 1.047268 1.169379 1.094487 1.054685 1.159677 1.229107 1.519647 1.431810 1.232742 1.305734 1.281018 1.309825 1.169584 1.554325 1.402539 1.347567 1.561284 1.634831 2.345487 1.907586 1.382087 1.440028 1.060571 1.116816 1.213820 0.993073 1.033159 1.313173 1.117240 1.222364 1.087142 1.276576 1.072804 1.090617 1.180174 1.181044 1.067090 1.292329 0.976161 1.110709 1.074558 1.361657 1.220109 1.261385 1.102219 1.280440 1.393577 1.496956 1.390394 1.493652 1.502160 1.698847 1.760816 1.571257 1.396171 1.306890 1.542074 1.738777 1.526960 1.364901 1.182844 1.364583 1.391272 1.618825 1.780336 1.839548 1.489696 1.695971 1.746065 1.584870 1.666213 2.161530 2.136862 1.868020 1.993693 2.124960 2.890844 2.091627 2.224744 2.220793 1.928750 2.241182 1.969277 2.169488 2.293736 2.608797 2.059210 2.267181 2.082840 2.253416 1.968337 2.111384 2.209584 2.244995 2.709458 2.964219 2.707182 3.085613 2.424188 2.664809 2.762870 2.801763 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13253 0.85918 0.97240 0.87114 1.31722 1.06123 0.98792 0.44170 0.25589 0.36521 1.15910 0.83116 0.81657 0.74605 0.96062 0.98387 1.17300 0.09745 0.18090 0.46463 1.17440 0.81407 0.72579 0.48042 0.84013 0.85934 0.85676 -0.01451 0.00397 -0.05292 1.17427 0.81409 0.72123 0.68079 0.87963 0.88184 0.91355 0.11431 0.17367 0.22646 1.17429 0.81408 0.72440 0.66536 0.89769 0.85915 0.91652 0.19777 0.04309 0.23556 1.17448 0.81403 0.77070 0.29810 0.83552 0.93609 0.76142 -0.11795 -0.08874 0.15899 1.17426 0.81427 0.72290 0.71081 0.92473 0.91760 0.86298 0.23800 0.21935 0.13786 1.17427 0.81425 0.72453 0.71501 0.89724 0.89525 0.90769 0.19621 0.19404 0.21982 1.17462 0.81386 0.78640 0.35124 0.91769 0.84987 0.69737 0.07191 0.03443 0.16676 1.17425 0.81408 0.73444 0.56758 0.90697 0.89915 0.85676 0.14584 0.13919 0.30058 1.17432 0.81423 0.73220 0.63285 0.81295 0.87028 0.95019 0.04230 0.09987 0.19620 1.17434 0.81416 0.72223 0.56438 0.85119 0.86397 0.89173 0.05080 0.06555 0.12331 1.17426 0.81434 0.72524 0.68457 0.91874 0.89741 0.88551 0.22522 0.18666 0.16791 1.17426 0.81432 0.72458 0.69722 0.88656 0.89507 0.92140 0.17260 0.18124 0.22398 0.51254 0.28239 0.50940 0.24957 0.50848 0.26738 0.50907 0.25442 0.51153 0.28980 0.51071 0.27299 0.51017 0.24866 0.51121 0.27897 0.51023 0.26674 0.51077 0.28005 0.51249 0.22566 0.49846 0.20813 0.51285 0.26035 0.51154 0.27337 0.51543 0.28186 0.51058 0.26889 0.51229 0.28149 0.50907 0.27467 0.51079 0.27009 0.50921 0.27950 0.51054 0.26996 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264409 -0.413333 0.312550 -0.579838 -0.527884 0.457363 -0.722742 -0.738308 0.135858 -0.538842 -0.325394 -0.121661 -0.679861 -0.691220 0.205069 0.241035 0.224144 0.236512 0.198672 0.216298 0.241173 0.209819 0.223029 0.209180 0.261852 0.293411 0.226800 0.215088 0.202716 0.220530 0.206217 0.216257 0.219123 0.211291 0.219506 0.00000 1.72155359e+00 2.22692232e+00 -5.58992261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3758 5.6603 -1.4208 7.2941 -81.5204 -100.1400 -87.5211 -10.7107 1.6787 0.9873 8.2067 -10.4129 2.2061 -10.7107 1.6787 0.9873 19.5108 37.1091 -8.4323 38.4153 20.3110 -5.9069 -4.9411 -5.8256 -10.4346 -7.9538 -4165.9171 -1152.9384 -364.6022 0.2744 -36.6506 -83.7527 17.6226 -13.0493 -11.0454 -973.3478 -771.4970 -236.2598 10.8051 3.0165 2.6130 0 -599.049267 7.466E-9 1.062E-5 6.1015149,-7.7417056,1.6401907,-7.9631344,1.2480844,0.7340074 C01[X(C12H21N1O1)] 1.7215536 2.2269223 -0.5589923 @ -0.000000638 0.000002907 0.000006683 -0.000027186 0.000011120 0.000007907 -0.000012424 0.000008002 0.000015331 0.000023960 -0.000000981 0.000002777 -0.000015801 -0.000023593 -0.000008110 0.000006621 0.000027481 -0.000015452 -0.000000960 0.000004954 -0.000003649 0.000011654 -0.000007369 0.000015157 -0.000015712 0.000024363 -0.000007433 -0.000006764 -0.000056200 -0.000004057 -0.000000691 -0.000015632 0.000001964 0.000005306 -0.000024458 -0.000017012 -0.000003460 -0.000011121 0.000000309 0.000008548 0.000004431 0.000005817 -0.000002082 -0.000003274 -0.000001505 -0.000002205 0.000001184 0.000000644 0.000010436 0.000017917 0.000003455 0.000008494 -0.000003083 -0.000000718 0.000000044 -0.000005204 0.000003466 0.000002607 -0.000003208 0.000004703 -0.000003060 0.000001329 0.000002772 -0.000002115 0.000006385 0.000003701 0.000001090 0.000002635 0.000002243 0.000000152 0.000000216 0.000004335 0.000005271 0.000018234 -0.000005882 0.000006382 -0.000005203 0.000000684 -0.000009376 0.000011165 -0.000000284 0.000002370 0.000005762 -0.000006580 0.000005681 0.000002079 0.000004961 0.000000906 0.000003758 0.000006323 0.000006449 0.000003254 0.000002245 0.000003102 -0.000002131 -0.000003722 -0.000002309 0.000000589 -0.000002176 -0.000000034 0.000003030 -0.000011077 -0.000004256 0.000000661 -0.000007824 174.13449999999995 AuxInfo=1/0/N:13,14,7,8,10,4,5,11,12,6,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,10.3,11.3,14.1/rA:35O1NCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s5;s6s9;s2;s11;s12;s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000144994 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,7,8,10,4,5,11,12,6,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,10.3,11.3,14.1/rA:35O1NCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s5;s6s9;s2;s11;s12;s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31452.inp" -scrdir="/scratch/" chk=000144994-Freq.chk nprocshared=8 mem=21GB #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 000144994 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000059 0.000014 0.014071 0.004405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.258804e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.1224917125 182 420 182 54 54 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,8,10,4,5,11,12,6,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,10.3,11.3,14.1/rA:35O1NCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s5;s6s9;s2;s11;s12;s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829888 0.000000 3.738626 3.771748 0.000000 4.232576 2.455574 1.556630 0.000000 2.444589 4.289683 1.554713 2.516708 0.000000 3.657130 1.378823 2.571115 1.522939 2.914122 0.000000 4.118506 4.154784 1.551655 2.552063 2.549780 3.151931 0.000000 4.966935 4.971417 1.548751 2.530153 2.539006 3.903338 2.527374 0.000000 1.277367 3.771330 2.601523 2.955501 1.539037 2.491229 3.173160 3.936413 0.000000 2.395731 2.435697 2.936487 2.538764 2.561843 1.389677 3.414210 4.402727 1.456400 0.000000 5.221502 1.470101 5.053507 3.859230 5.314181 2.519015 5.298129 6.358024 4.425529 2.969140 0.000000 6.764519 2.497427 6.242734 4.919441 6.713818 3.818314 6.403504 7.419773 5.937794 4.485336 1.547298 0.000000 7.393467 3.070886 6.427272 5.225711 7.152457 4.333551 6.266370 7.553795 6.511957 5.126300 2.563834 1.548109 0.000000 7.471949 3.837905 7.556442 6.289657 7.829889 5.036741 7.702622 8.809214 6.845668 5.405534 2.528737 1.545901 2.547253 0.000000 5.227364 2.573618 2.192632 1.109993 3.485954 2.168913 2.735132 2.819353 3.958277 3.397555 4.032123 4.796921 4.831285 6.281709 0.000000 4.606300 2.928739 2.183002 1.110306 2.817730 2.151258 3.499924 2.666624 3.380915 3.062453 4.275532 5.277126 5.791425 6.601901 1.781681 0.000000 2.912287 4.643359 2.189839 2.815818 1.110958 3.329029 3.505323 2.694699 2.149171 3.065046 5.676796 7.052751 7.656421 8.144096 3.840263 2.662607 0.000000 2.574873 5.288629 2.207095 3.494164 1.105580 3.918114 2.755637 2.853049 2.151875 3.419843 6.264075 7.681171 8.034230 8.768990 4.352335 3.842164 1.777264 0.000000 5.177405 4.296573 2.203064 2.812134 3.519834 3.572686 1.106994 2.772558 4.166243 4.157173 5.505395 6.389506 6.033667 7.777996 2.535714 3.766815 4.359911 3.787872 0.000000 4.276576 5.216969 2.196606 3.517446 2.802320 4.137087 1.105581 2.772766 3.577683 4.163122 6.305443 7.458271 7.303770 8.712809 3.763264 4.347178 3.767733 2.552415 1.788189 0.000000 3.693091 3.752631 2.210852 2.817183 2.808902 2.841172 1.104133 3.504987 2.852213 2.878650 4.667692 5.819549 5.677513 7.006808 3.073682 3.863400 3.857490 3.077945 1.791828 1.785559 0.000000 5.192436 5.194086 2.206949 2.781714 2.789390 4.152249 3.506006 1.106823 4.184742 4.652900 6.570102 7.627838 7.940461 8.984346 3.203292 2.452239 2.480691 3.226192 3.797481 3.794693 4.378628 0.000000 5.111621 5.897737 2.197033 3.502998 2.795731 4.743799 2.775229 1.105750 4.280407 5.018317 7.231604 8.359202 8.448813 9.718464 3.826512 3.701944 3.020635 2.662170 3.121977 2.560987 3.796169 1.787513 0.000000 5.886455 5.103331 2.205821 2.795686 3.515025 4.262016 2.780109 1.107297 4.783952 5.014482 6.547282 7.423049 7.381092 8.891530 2.631534 2.999149 3.732333 3.863239 2.564825 3.127464 3.802860 1.791967 1.786951 0.000000 2.622165 2.730001 4.012603 3.546296 3.540049 2.174626 4.318630 5.494463 2.173192 1.094548 2.676076 4.210073 4.974064 4.851097 4.306007 4.029700 4.003939 4.286702 5.034192 5.027739 3.595789 5.734840 6.082413 6.088834 0.000000 5.698616 1.020892 4.010189 2.561002 4.809658 2.066751 4.399560 4.977168 4.557665 3.336040 2.142837 2.572399 2.891918 4.074116 2.277908 2.934280 5.105587 5.815768 4.302866 5.500604 4.176800 5.178820 5.979556 4.902131 3.740125 0.000000 5.048577 2.118039 5.400807 4.225623 5.391812 2.848725 5.867290 6.687681 4.386197 2.999311 1.110598 2.189225 3.518921 2.682398 4.611082 4.424094 5.588382 6.364164 6.218397 6.825378 5.268558 6.750373 7.552950 7.010094 2.536919 2.847743 0.000000 4.910222 2.117006 5.170752 4.237443 5.336102 2.806856 5.147953 6.600630 4.277523 2.889304 1.110531 2.183042 2.768496 2.828095 4.453917 4.847614 5.868852 6.160007 5.422945 6.071554 4.332043 6.950551 7.360512 6.837289 2.370680 2.897407 1.784175 0.000000 7.216058 2.678402 6.358763 4.898951 6.902836 4.021158 6.717937 7.371058 6.294280 4.879079 2.163456 1.112058 2.175527 2.165103 4.711627 5.052903 7.097515 7.935590 6.646760 7.806139 6.293527 7.451823 8.382988 7.316892 4.761890 2.446611 2.551690 3.084179 0.000000 8.486229 4.045729 7.402930 6.150606 8.192381 5.353902 7.248441 8.441443 7.593601 6.200038 3.524527 2.197847 1.105081 2.805647 5.659127 6.643712 8.657902 9.089937 6.922906 8.290325 6.708557 8.799293 9.364952 8.181742 6.038738 3.710601 4.362936 3.800331 2.509519 0.000000 7.192480 2.761640 5.710695 4.541539 6.622090 3.916971 5.506301 6.726152 6.195592 4.903118 2.822323 2.219766 1.105817 3.526535 3.980941 5.163830 7.151251 7.484990 5.144731 6.555096 5.046688 7.163839 7.621946 6.452170 4.984309 2.345582 3.870122 3.089080 2.562480 1.785811 0.000000 7.261072 3.517749 6.636374 5.619222 7.273727 4.605885 6.267454 7.875681 6.505642 5.169075 2.847325 2.193928 1.106489 2.791311 5.302862 6.321264 7.896846 8.061514 6.090864 7.229451 5.531171 8.366064 8.678825 7.758901 4.887700 3.578684 3.813923 2.599246 3.099602 1.787879 1.783474 0.000000 7.378009 4.104009 7.755887 6.471780 7.861536 5.187569 8.084779 8.993600 6.825990 5.431434 2.787922 2.206231 3.519044 1.105587 6.609394 6.633829 8.049026 8.826440 8.268274 9.080894 7.420361 9.050415 9.910392 9.172520 4.816806 4.432795 2.478453 3.223721 2.506348 3.808696 4.392680 3.825048 0.000000 7.292347 4.192113 7.723544 6.609821 7.912061 5.251783 7.703958 9.079524 6.800250 5.408018 2.786869 2.196952 2.829515 1.106866 6.656068 7.053849 8.335502 8.766102 7.835555 8.649324 6.887285 9.348705 9.910932 9.211107 4.712039 4.591443 2.999861 2.633932 3.095478 3.204553 3.842114 2.620785 1.789182 0.000000 8.555079 4.673420 8.425686 7.104983 8.807897 5.955022 8.537142 9.612713 7.889440 6.439299 3.499618 2.196438 2.773772 1.104823 6.970566 7.395188 9.114723 9.760662 8.506334 9.569583 7.873893 9.787150 10.553497 9.601430 5.933441 4.719900 3.720778 3.827916 2.527368 2.576838 3.807974 3.100357 1.788059 1.785617 0.000000 C12H21NO 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,8,10,4,5,11,12,6,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,10.3,11.3,14.1/rA:35O1NCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s3;s1s5;s6s9;s2;s11;s12;s12;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s2;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1660899 0.3178527 0.2732876 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= 8001 NPrTT= 39697 LenC2= 7332 LenP2D= 24199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 178 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.653029012212 -598.033824401293 0.619204610919 -598.694854046521 -0.661029645228 -599.014023322897 -0.319169276376 -599.011792998590 0.002230324307 -599.048678631673 -0.036885633084 -599.049060471058 -0.000381839385 -599.049127078691 -0.000066607633 -599.049148063768 -0.000020985077 -599.049267398391 -0.000119334623 -599.049267013677 0.000000384713 -599.049267646287 -0.000000632610 -599.049267935510 -0.000000289223 -599.049268047947 -0.000000112437 -599.049268050837 -0.000000002890 -599.049268051118 -0.000000000281 -599.049268051160 -0.000000000042 -599.049268051154 0.000000000005 -599.049268051 18 5.958616931287e+02 -3.220647363187e+03 1.111613910295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854531. IVT= 120848 IEndB= 120848 NGot= 2818572288 MDV= 2679781910 LenX= 2679781910 LenY= 2679748345 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= 16653 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743856. 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= 16653 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= 6.91D-15 1.00D-09 XBig12= 2.62D+02 1.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.91D-15 1.00D-09 XBig12= 5.74D+01 1.49D+00. 105 vectors produced by pass 2 Test12= 6.91D-15 1.00D-09 XBig12= 9.23D-02 2.69D-02. 105 vectors produced by pass 3 Test12= 6.91D-15 1.00D-09 XBig12= 2.18D-05 3.97D-04. 46 vectors produced by pass 4 Test12= 6.91D-15 1.00D-09 XBig12= 1.14D-09 5.21D-06. 3 vectors produced by pass 5 Test12= 6.91D-15 1.00D-09 XBig12= 7.23D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.691 12.480 143.910 2.561 6.130 106.552 276.291 69.183 292.250 16.530 33.116 180.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1334.400S 2017-07-21T22:19:53.000+02:00 -18.70723 -14.03209 -9.95735 -9.95061 -9.94118 -9.92554 -9.91970 -9.91213 -9.89851 -9.89736 -9.88513 -9.88422 -9.87872 -9.87710 -0.89886 -0.87322 -0.76540 -0.74072 -0.69028 -0.65722 -0.63061 -0.62072 -0.61673 -0.61459 -0.54783 -0.52689 -0.49607 -0.45534 -0.44968 -0.44035 -0.43018 -0.41262 -0.40203 -0.39287 -0.39000 -0.37818 -0.36878 -0.35703 -0.34781 -0.34275 -0.33458 -0.33297 -0.32375 -0.31396 -0.31331 -0.31012 -0.30417 -0.29960 -0.28253 -0.27935 -0.27221 -0.26398 -0.17791 -0.16212 -0.04996 0.04008 0.04362 0.06966 0.07727 0.09398 0.10056 0.10541 0.10784 0.11200 0.11901 0.13056 0.13337 0.13744 0.14356 0.14443 0.15474 0.15583 0.15963 0.16524 0.16897 0.17158 0.17534 0.18791 0.19298 0.19508 0.20155 0.20890 0.21426 0.21852 0.23035 0.23325 0.24649 0.25196 0.25883 0.26521 0.26596 0.28021 0.28355 0.28675 0.30056 0.30682 0.31349 0.32429 0.33519 0.34639 0.34711 0.36008 0.36099 0.36748 0.36794 0.38677 0.39713 0.40725 0.41371 0.42359 0.43307 0.45095 0.45615 0.47287 0.47733 0.48575 0.50541 0.50942 0.52122 0.54063 0.55285 0.56105 0.58450 0.60266 0.62307 0.64944 0.66983 0.72007 0.74687 0.78967 0.81617 0.82590 0.83207 0.84372 0.90564 0.91409 0.92697 0.93867 0.94377 0.95231 0.97973 1.00171 1.01010 1.02544 1.03175 1.04082 1.05063 1.06754 1.08150 1.11405 1.11950 1.12990 1.13234 1.14031 1.14751 1.15699 1.17902 1.19514 1.23202 1.25939 1.27856 1.28966 1.32719 1.36564 1.41337 1.43946 1.53731 1.72981 22.39361 22.48648 22.55572 22.56600 22.59945 22.62090 22.64681 22.65208 22.65785 22.67082 22.67868 22.73868 31.53315 41.59965 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264413 -0.413332 0.312524 -0.579824 -0.527897 0.457356 -0.722723 -0.738328 0.135870 -0.538826 -0.325391 -0.121692 -0.679836 -0.691215 0.205071 0.241037 0.224150 0.236513 0.198671 0.216297 0.241169 0.209825 0.223035 0.209186 0.261843 0.293412 0.226799 0.215085 0.202722 0.220527 0.206212 0.216253 0.219123 0.211291 0.219507 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 O N C C C C C C C C C C C C -0.264413 -0.119920 0.312524 -0.133716 -0.067234 0.457356 -0.066587 -0.096282 0.135870 -0.276983 0.116493 0.081030 -0.036844 -0.041294 0.00000 -1.70205145e+00 -2.23523376e+00 -5.85004898e-01 1.80691147e+02 1.24802404e+01 1.43909896e+02 2.56113895e+00 6.13004578e+00 1.06552297e+02 -7.5094 -0.0002 0.0005 0.0007 6.3201 11.6832 33.8586 35.7492 80.6224 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 33.1810 35.0102 80.6197 87.4957 118.7672 181.5756 182.9021 200.3360 205.9501 213.4417 225.8706 232.2180 257.1335 281.0105 319.7435 349.2330 372.8343 401.4850 410.8703 420.0935 456.1935 466.3461 478.7284 543.3931 543.9477 588.3684 631.7916 792.9634 823.6751 837.5253 860.5406 889.3318 904.9534 911.8342 919.7350 924.1189 937.8973 952.9673 961.7685 968.4560 990.7658 1010.2702 1083.4153 1122.5336 1143.3773 1148.1711 1157.0088 1172.9769 1182.0395 1243.9323 1251.5168 1265.0360 1265.8124 1286.7774 1293.8815 1311.4991 1327.8544 1334.9107 1344.3103 1368.6082 1377.1477 1385.0964 1395.2156 1404.0970 1435.5344 1443.4413 1465.1973 1465.6739 1469.7846 1470.3239 1480.2835 1483.0204 1483.9662 1489.1457 1490.7873 1505.9574 1566.2177 1621.6341 2943.6434 2950.2141 2952.6573 2962.5968 2964.9173 2973.6735 2975.5777 2976.6853 2994.2795 3003.0907 3049.3753 3057.2013 3065.0727 3065.4138 3070.2095 3070.9143 3076.3377 3080.9104 3084.1942 3154.7750 3550.1325 3.1610 2.6738 3.4638 3.1587 3.4870 1.3755 3.2235 1.1739 1.2929 2.7597 1.9422 1.2900 1.4833 2.2108 2.3694 2.5459 2.1857 2.3203 1.8119 1.4595 2.6979 3.3146 3.5176 3.2121 2.4992 3.3053 5.2329 3.1124 2.5546 1.5620 3.5641 1.8447 1.7936 1.3476 1.7330 1.4625 1.4236 1.4791 2.0418 1.7968 1.8532 1.3835 3.5040 1.5396 2.0097 1.5159 1.8842 1.9258 1.7307 1.2036 1.9258 2.2089 1.3204 1.5317 1.7610 1.6136 4.7451 1.4554 1.6364 1.7675 1.2091 1.2128 1.2134 1.2175 1.0864 1.0834 1.0483 1.0487 1.0614 1.0533 1.0603 1.0497 1.1013 1.0601 1.0800 1.7987 9.0024 5.7736 1.0594 1.0592 1.0810 1.0537 1.0453 1.0358 1.0376 1.0364 1.1035 1.1006 1.0953 1.0991 1.0992 1.0997 1.0984 1.0991 1.0998 1.0993 1.0988 1.0905 1.0770 0.0021 0.0019 0.0133 0.0142 0.0290 0.0267 0.0635 0.0278 0.0323 0.0741 0.0584 0.0410 0.0578 0.1029 0.1427 0.1829 0.1790 0.2204 0.1802 0.1518 0.3308 0.4247 0.4750 0.5588 0.4357 0.6742 1.2307 1.1531 1.0212 0.6455 1.5550 0.8596 0.8654 0.6601 0.8637 0.7359 0.7378 0.7914 1.1128 0.9929 1.0718 0.8319 2.4233 1.1431 1.5480 1.1774 1.4861 1.5612 1.4248 1.0973 1.7772 2.0827 1.2465 1.4942 1.7370 1.6353 4.9295 1.5280 1.7423 1.9506 1.3510 1.3709 1.3916 1.4142 1.3191 1.3299 1.3259 1.3274 1.3510 1.3416 1.3689 1.3603 1.4289 1.3851 1.4141 2.4035 13.0110 8.9454 5.4084 5.4317 5.5528 5.4491 5.4140 5.3965 5.4129 5.4105 5.8290 5.8479 6.0007 6.0528 6.0842 6.0886 6.1001 6.1071 6.1327 6.1478 6.1582 6.3948 7.9972 0.3077 1.4776 1.8389 1.9189 0.3570 0.7558 1.6954 0.0099 0.2932 0.5924 1.8634 1.0068 0.0929 1.5215 0.2783 1.9959 1.6887 0.5323 22.7607 44.5533 8.5576 2.4302 4.6852 12.4991 4.1026 4.0643 3.6043 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