Gaussian 09 GINC-KIMIK2034 CBGUSER 000269555 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:15,14,18,17,7,5,13,11,10,9,6,12,16,8,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:38OOOO1CC3CC3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s9;s6;s2s10s11;s7;s9;s10;s3s4s13;s1;s2;s5;s5;s7;s7;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14834.inp" -scrdir="/scratch/" chk=000269555.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269555 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 17 12 18 16 38 16 6 7 19 20 8 11 13 21 22 9 10 14 12 15 12 23 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4012 1.4513 1.3812 1.4475 1.3804 0.9933 1.2076 1.5032 1.5347 1.1087 1.1138 1.4015 1.4044 1.5329 1.1101 1.1099 1.4161 1.4004 1.4921 1.421 1.4928 1.395 1.0852 1.4977 1.1134 1.1129 1.0981 1.1023 1.0995 1.098 1.099 1.1018 1.0954 1.0928 1.0932 1.094 1.0976 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 16 6 6 6 7 7 19 5 5 8 5 5 5 13 13 21 1 1 6 8 8 10 9 9 12 6 6 12 2 2 10 7 7 7 16 16 24 9 9 9 26 26 27 10 10 10 29 29 30 3 3 4 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 38 7 19 20 19 20 20 8 11 11 13 21 22 21 22 22 6 9 9 10 14 14 12 15 15 12 23 23 10 11 11 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 13 13 32 33 34 33 34 34 35 36 37 36 37 37 113.1988 117.8837 112.8672 111.3049 109.6033 109.5936 110.5266 109.4681 106.2118 120.9268 120.5979 118.4746 111.1114 110.457 109.634 109.9153 109.9934 105.5853 118.4095 118.9276 122.4927 118.9525 119.8531 121.1894 118.1893 121.8224 119.9874 119.3915 119.3186 121.2896 113.0391 124.4846 122.4763 110.9946 110.7883 110.8438 110.343 108.5189 105.1781 111.4203 111.5213 111.4407 108.0246 107.4226 106.7816 111.5307 111.1424 111.8786 107.8728 107.1802 106.9979 119.3714 109.535 131.085 102.2611 110.1967 110.4382 111.3948 111.2621 110.9817 110.4191 101.685 110.3815 110.9445 111.9428 111.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 18 18 12 12 12 38 38 7 7 19 19 20 20 6 6 6 19 19 19 20 20 20 5 5 11 11 5 5 8 8 5 5 5 21 21 21 22 22 22 1 1 6 6 8 8 14 14 8 8 8 10 10 10 9 9 15 15 9 9 9 12 12 12 6 6 23 23 7 7 24 24 25 25 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 17 17 17 12 12 18 18 18 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 6 9 32 33 34 10 11 35 36 37 4 13 8 11 8 11 8 11 13 21 22 13 21 22 13 21 22 1 9 1 9 12 23 12 23 16 24 25 16 24 25 16 24 25 10 14 10 14 12 15 12 15 26 27 28 26 27 28 2 11 2 11 29 30 31 29 30 31 2 10 2 10 3 4 3 4 3 4 -96.5635 88.0582 -179.1969 62.2671 -60.7061 178.217 -1.804 -61.228 -179.0351 63.0824 0.2235 179.2719 -118.4236 61.2935 119.0008 -61.2821 2.8103 -177.4726 175.4657 -62.2759 53.671 -62.492 59.7665 175.7133 54.1584 176.4169 -67.6362 2.8031 178.0069 -176.9199 -1.7161 -179.1028 0.6828 0.6211 -179.5933 170.5966 -66.4488 49.9236 48.0244 170.979 -72.6486 -67.8185 55.136 171.5085 176.8976 -2.3004 1.7176 -177.4804 -0.6103 179.728 178.5766 -1.0851 -109.1896 11.6073 130.8362 71.6307 -167.5724 -48.3435 179.5422 -0.4372 -0.7897 179.2309 -54.568 65.8503 -174.6083 125.7762 -113.8054 5.736 -179.5411 0.4359 0.6777 -179.3453 148.8668 -32.2335 25.6557 -155.4445 -89.0953 89.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9705 LenP2D= 30947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00196 0.00306 0.00320 0.00472 0.00849 0.00882 0.01008 0.01452 0.01497 0.01557 0.01609 0.01938 0.01942 0.01975 0.02018 0.02074 0.02109 0.02210 0.03333 0.03597 0.03712 0.04338 0.04504 0.04786 0.05322 0.05489 0.07214 0.07258 0.07276 0.07407 0.08108 0.09133 0.09557 0.09959 0.09997 0.10532 0.10571 0.12320 0.12654 0.13078 0.14726 0.15834 0.15960 0.15987 0.15994 0.16000 0.16005 0.16014 0.16023 0.16066 0.16107 0.16136 0.16275 0.16794 0.20326 0.21540 0.21903 0.22407 0.23320 0.24306 0.24898 0.24988 0.25036 0.25199 0.25616 0.26486 0.26800 0.28288 0.28952 0.29542 0.31688 0.32223 0.32235 0.32309 0.32486 0.32602 0.32701 0.32809 0.33004 0.33170 0.33387 0.33556 0.33745 0.33800 0.33897 0.33921 0.33957 0.34216 0.34256 0.34344 0.34410 0.34566 0.35387 0.36412 0.38036 0.38969 0.40644 0.41900 0.42712 0.45472 0.45950 0.46659 0.48184 0.48544 0.48918 0.51003 0.92203 RFO step: Lambda=-2.17452908D-08. 1 2 3 0.00098168 0.00000104 0.00000000 0.00000048 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.70360 2.78540 2.66753 2.76232 2.66002 1.88247 2.36219 2.87307 2.93379 2.09431 2.09172 2.67581 2.67311 2.91244 2.08836 2.08744 2.68809 2.68692 2.86848 2.69197 2.86774 2.67152 2.06848 2.86459 2.08926 2.09822 2.09411 2.08180 2.08781 2.08933 2.09376 2.07862 2.08165 2.09470 2.09313 2.09345 2.07924 2.09389 1.98513 2.05291 1.90025 1.95423 1.91444 1.92401 1.90870 1.88909 1.87133 2.11104 2.10859 2.06239 1.94636 1.92080 1.89861 1.91495 1.91650 1.86477 2.06079 2.09173 2.12913 2.08514 2.09669 2.10114 2.06852 2.11384 2.10074 2.10414 2.06932 2.10972 2.01604 2.15041 2.11673 1.97476 1.94712 1.92801 1.89279 1.86728 1.84779 1.95120 1.92736 1.93832 1.89253 1.86255 1.88941 1.94310 1.94086 1.93234 1.86672 1.89739 1.88091 2.12103 1.93804 2.22396 1.84914 1.93839 1.94257 1.91826 1.91536 1.89975 1.94446 1.83644 1.94533 1.91309 1.90993 1.91325 -1.72401 1.47583 3.13417 1.05180 -1.06786 3.13175 -0.00530 -1.06942 -3.14122 1.06952 -0.01146 3.11292 -1.36911 1.71951 2.79172 -0.40285 0.73499 -2.45958 3.09303 -1.06074 0.97677 -1.06450 1.06492 3.10243 0.96876 3.09817 -1.14750 -0.01386 3.06816 -3.10384 -0.02182 -3.08855 0.04909 0.00151 3.13914 3.03121 -1.11197 0.93833 0.89842 3.03843 -1.19446 -1.14616 0.99385 3.04415 3.10920 -0.01037 0.02821 -3.09137 -0.01378 3.14086 3.10574 -0.02281 -1.86822 0.24051 2.33677 1.29559 -2.87886 -0.78260 3.14009 -0.00596 -0.01445 3.12269 -0.85578 1.22402 -2.96863 2.29910 -1.90429 0.18625 -3.13412 0.01227 0.01152 -3.12527 2.83887 -0.32119 0.66894 -2.49112 -1.31703 1.80610 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 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-0.00027 -0.00028 -0.00028 -0.00026 -0.00030 -0.00029 -0.00028 -0.00012 -0.00012 -0.00004 -0.00003 0.00012 0.00004 0.00003 -0.00005 0.00038 0.00019 0.00020 0.00039 0.00021 0.00021 0.00038 0.00019 0.00020 -0.00001 -0.00006 -0.00002 -0.00007 0.00006 0.00007 0.00012 0.00012 0.00009 0.00003 0.00008 0.00003 -0.00003 0.00002 0.00005 -0.00006 0.00005 -0.00007 0.00067 0.00070 0.00064 0.00067 0.00071 0.00065 -0.00011 0.00001 -0.00003 0.00010 0.00132 0.00146 0.00152 0.00165 0.00149 0.00162 0.00007 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00005 -0.00002 -0.00003 -0.00004 0.00002 0.00007 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00003 0.00007 0.00001 -0.00005 -0.00001 -0.00008 0.00007 0.00001 -0.00001 0.00003 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-0.00018 0.00008 -0.00009 0.00010 -0.00006 0.00013 -0.00004 -0.00028 -0.00028 -0.00026 -0.00032 -0.00031 -0.00029 -0.00029 -0.00029 -0.00026 -0.00023 -0.00026 -0.00007 -0.00010 0.00019 -0.00001 0.00003 -0.00018 0.00062 0.00070 0.00052 0.00066 0.00074 0.00055 0.00068 0.00076 0.00057 0.00003 0.00003 0.00006 0.00006 0.00004 0.00015 0.00005 0.00015 -0.00020 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 0.00025 -0.00012 0.00015 -0.00022 -0.00019 -0.00020 -0.00020 -0.00008 -0.00009 -0.00009 -0.00032 0.00008 -0.00011 0.00029 0.00006 -0.00003 0.00008 -0.00001 0.00013 0.00004 2.70365 2.78538 2.66753 2.76231 2.65999 1.88246 2.36220 2.87310 2.93378 2.09432 2.09171 2.67582 2.67311 2.91248 2.08834 2.08743 2.68809 2.68692 2.86848 2.69197 2.86773 2.67152 2.06848 2.86453 2.08928 2.09822 2.09410 2.08180 2.08781 2.08933 2.09376 2.07861 2.08166 2.09469 2.09313 2.09346 2.07925 2.09387 1.98506 2.05291 1.90029 1.95413 1.91445 1.92402 1.90873 1.88918 1.87130 2.11095 2.10867 2.06238 1.94637 1.92075 1.89868 1.91498 1.91643 1.86478 2.06075 2.09176 2.12915 2.08512 2.09669 2.10117 2.06852 2.11379 2.10080 2.10412 2.06934 2.10971 2.01605 2.15038 2.11675 1.97477 1.94704 1.92802 1.89289 1.86735 1.84768 1.95121 1.92736 1.93832 1.89253 1.86255 1.88940 1.94311 1.94083 1.93237 1.86672 1.89737 1.88092 2.12102 1.93806 2.22396 1.84918 1.93840 1.94259 1.91825 1.91532 1.89974 1.94447 1.83644 1.94531 1.91301 1.90995 1.91330 -1.72400 1.47586 3.13384 1.05145 -1.06821 3.13364 -0.00303 -1.07140 3.14007 1.06756 -0.01155 3.11275 -1.36903 1.71942 2.79182 -0.40292 0.73512 -2.45961 3.09275 -1.06102 0.97651 -1.06481 1.06461 3.10214 0.96847 3.09789 -1.14777 -0.01409 3.06791 -3.10392 -0.02192 -3.08836 0.04907 0.00153 3.13897 3.03183 -1.11127 0.93885 0.89908 3.03916 -1.19391 -1.14548 0.99461 3.04472 3.10923 -0.01034 0.02827 -3.09131 -0.01373 3.14102 3.10579 -0.02265 -1.86842 0.24031 2.33656 1.29539 -2.87906 -0.78281 3.14034 -0.00607 -0.01430 3.12247 -0.85597 1.22381 -2.96883 2.29902 -1.90438 0.18616 -3.13444 0.01235 0.01141 -3.12499 2.83893 -0.32122 0.66902 -2.49113 -1.31690 1.80613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.004105 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.581132e-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 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 17 12 18 16 38 16 6 7 19 20 8 11 13 21 22 9 10 14 12 15 12 23 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4307 1.474 1.4116 1.4618 1.4076 0.9962 1.25 1.5204 1.5525 1.1083 1.1069 1.416 1.4145 1.5412 1.1051 1.1046 1.4225 1.4219 1.5179 1.4245 1.5175 1.4137 1.0946 1.5159 1.1056 1.1103 1.1082 1.1016 1.1048 1.1056 1.108 1.1 1.1016 1.1085 1.1076 1.1078 1.1003 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 16 6 6 6 7 7 19 5 5 8 5 5 5 13 13 21 1 1 6 8 8 10 9 9 12 6 6 12 2 2 10 7 7 7 16 16 24 9 9 9 26 26 27 10 10 10 29 29 30 3 3 4 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 38 7 19 20 19 20 20 8 11 11 13 21 22 21 22 22 6 9 9 10 14 14 12 15 15 12 23 23 10 11 11 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 13 13 32 33 34 33 34 34 35 36 37 36 37 37 113.7398 117.6233 108.8763 111.9693 109.6894 110.2377 109.3604 108.237 107.2194 120.9537 120.8131 118.166 111.5184 110.0537 108.7821 109.7187 109.8071 106.8437 118.0748 119.8473 121.9902 119.4695 120.1317 120.3867 118.5177 121.1142 120.3638 120.5584 118.5634 120.8778 115.5105 123.2096 121.2795 113.1452 111.5616 110.4669 108.4489 106.9873 105.8708 111.7957 110.4297 111.0575 108.4337 106.7164 108.2553 111.3317 111.2033 110.715 106.955 108.7123 107.7684 121.5261 111.0417 127.4237 105.948 111.0618 111.3012 109.9084 109.742 108.8478 111.4091 105.2204 111.4593 109.6118 109.4311 109.6209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 18 18 12 12 12 38 38 7 7 19 19 20 20 6 6 6 19 19 19 20 20 20 5 5 11 11 5 5 8 8 5 5 5 21 21 21 22 22 22 1 1 6 6 8 8 14 14 8 8 8 10 10 10 9 9 15 15 9 9 9 12 12 12 6 6 23 23 7 7 24 24 25 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 8 8 17 17 17 12 12 18 18 18 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 6 9 32 33 34 10 11 35 36 37 4 13 8 11 8 11 8 11 13 21 22 13 21 22 13 21 22 1 9 1 9 12 23 12 23 16 24 25 16 24 25 16 24 25 10 14 10 14 12 15 12 15 26 27 28 26 27 28 2 11 2 11 29 30 31 29 30 31 2 10 2 10 3 4 3 4 3 -98.7786 84.5587 179.5746 60.2637 -61.1841 179.4361 -0.3034 -61.2733 180.0214 61.2789 -0.6566 178.3575 -78.444 98.5205 159.9537 -23.0818 42.1121 -140.9234 177.2177 -60.7759 55.9648 -60.9911 61.0154 177.756 55.5057 177.5122 -65.7472 -0.7944 175.7927 -177.8372 -1.2502 -176.9609 2.8126 0.0863 179.8598 173.6753 -63.7112 53.7623 51.4756 174.0891 -68.4374 -65.6702 56.9433 174.4168 178.1441 -0.5943 1.616 -177.1224 -0.7893 179.9582 177.9458 -1.3067 -107.0412 13.7802 133.8868 74.2321 -164.9466 -44.8399 179.9138 -0.3412 -0.8279 178.9171 -49.0324 70.1309 -170.0898 131.7289 -109.1079 10.6714 -179.5718 0.7033 0.66 -179.065 162.6555 -18.4028 38.3276 -142.7307 -75.4601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,14,18,17,7,5,13,11,10,9,6,12,16,8,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:38OOOO1CC3CC3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s9;s6;s2s10s11;s7;s9;s10;s3s4s13;s1;s2;s5;s5;s7;s7;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.533938 0.000000 6.845961 8.824215 0.000000 6.782503 7.264143 2.235882 0.000000 2.841898 4.981928 4.852984 4.415844 0.000000 2.407485 3.714198 6.101656 5.344328 1.503189 0.000000 3.903884 5.377003 3.636034 2.956581 1.534734 2.508264 0.000000 1.401198 4.134306 6.991974 6.474116 2.527658 1.401455 3.586160 0.000000 2.426546 3.627355 8.237334 7.527548 3.844510 2.470122 4.772674 1.416068 0.000000 3.699943 2.337381 8.677950 7.616573 4.350388 2.847411 5.104959 2.426211 1.400447 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3.106698 2.522371 5.393284 0.000000 5.134470 7.247005 2.766818 3.060089 2.763384 4.204044 2.191996 5.193107 6.520913 6.998438 4.905982 6.281914 1.110330 7.657389 8.491739 2.124664 5.812937 7.033337 2.553727 3.013155 2.582543 3.101834 4.599479 1.768211 0.000000 3.519247 5.290592 9.823413 8.891023 5.719218 4.477051 6.440902 3.209682 2.186608 2.982007 4.898353 4.296704 7.770044 1.108153 3.134957 8.759290 3.578449 6.638278 6.520942 5.682119 6.792844 5.915673 5.977908 7.736919 8.367847 0.000000 2.411949 5.818626 8.469677 7.548634 5.028531 4.044048 5.386204 2.637908 2.164519 3.448035 4.834768 4.599038 6.640712 1.101641 4.042588 7.455244 2.890894 7.051700 6.014888 4.962662 5.809040 4.641261 5.904473 6.568911 7.407547 1.792668 0.000000 3.785470 5.051929 9.542609 8.261786 5.847539 4.558295 6.202826 3.353616 2.174833 2.777164 4.855587 4.138623 7.631635 1.104821 2.750793 8.375298 4.444942 6.430513 6.706543 6.062068 6.334410 5.564533 5.927978 7.776217 8.322314 1.775652 1.787950 0.000000 5.186131 3.671970 10.911373 9.621888 6.415824 4.912774 7.213759 4.179864 2.818650 2.178535 4.561543 3.350397 8.697030 2.810314 1.105624 9.670468 5.565012 5.112210 6.933782 6.746024 7.213712 6.946126 5.489424 8.948874 9.101384 2.581484 3.908085 2.670130 0.000000 5.320150 3.447164 10.431769 8.844200 6.377374 4.897591 6.830758 4.269847 2.955093 2.178711 4.455657 3.220239 8.369023 3.073762 1.107972 9.112261 6.116113 4.857564 6.939069 6.916564 6.615592 6.502090 5.335315 8.780376 8.841925 3.434314 4.052496 2.465178 1.778897 0.000000 5.900159 2.306287 10.854113 9.368651 6.374980 4.880278 7.118663 4.619196 3.461877 2.166499 4.052830 2.642615 8.620979 4.052863 1.099958 9.531699 6.523197 3.683620 6.681745 6.955800 6.871861 7.051278 4.743614 9.072305 8.884183 4.146003 5.118863 3.841507 1.792380 1.783632 0.000000 2.068400 7.444748 6.950773 6.994313 4.230014 4.212032 4.733776 3.338539 4.161609 5.503105 5.527635 6.056396 5.333781 4.092458 6.618082 6.373498 1.101564 8.288487 5.160272 3.452656 5.674430 4.165464 6.318856 4.740291 6.033598 4.300140 3.345515 5.069880 6.495469 6.971096 7.525339 0.000000 2.139065 6.339482 7.004920 7.008674 3.256793 3.200015 4.299655 2.726788 3.693750 4.762041 4.378234 5.022959 4.991417 4.162762 6.007405 6.315902 1.108465 7.032405 3.956507 2.448424 5.188653 4.129786 5.059969 4.542902 5.404962 4.258247 3.854374 5.241261 5.939547 6.605950 6.734949 1.809340 0.000000 2.141404 6.341157 8.200305 7.890267 4.443128 3.842781 5.294220 2.736980 3.048807 4.288639 4.870762 5.044987 6.246102 2.871397 5.214065 7.403596 1.107637 7.348542 5.287209 3.905918 6.042376 4.832857 5.796647 5.884302 6.824036 2.755337 2.501411 3.951243 4.918715 5.697095 6.104108 1.806818 1.802452 0.000000 6.480244 2.132174 8.685939 7.166154 4.963868 4.199061 5.456793 5.148961 5.128577 4.104263 2.853449 2.782366 6.625182 6.529859 4.783178 7.382005 7.410477 1.107805 4.642457 5.956759 4.774239 6.001734 2.335017 7.440318 6.451975 7.060999 7.207549 6.660227 5.738619 5.206345 4.344170 8.365457 7.210641 7.630763 0.000000 7.500541 2.047402 10.412709 8.938541 6.330369 5.351596 7.044914 6.084608 5.732742 4.445854 3.940203 3.336420 8.262901 6.995823 4.639729 9.117433 8.251787 1.100288 6.013994 7.204434 6.467820 7.521253 3.633205 8.993262 8.077365 7.304739 7.858254 7.051542 5.466279 5.184466 3.845430 9.291173 8.037441 8.255342 1.804468 0.000000 6.486523 2.132972 9.273941 8.113812 4.981612 4.193288 5.929504 5.143063 5.133578 4.110794 2.850196 2.783279 7.029746 6.550636 4.800688 8.068880 7.086702 1.108038 4.518242 5.767145 5.535098 6.537099 2.334927 7.665039 6.744430 6.829008 7.290985 6.883230 5.508797 5.552713 4.287710 8.119522 6.691962 7.204948 1.808781 1.804760 0.000000 7.126475 10.092033 0.996162 2.386721 5.807373 7.039573 4.498173 7.608076 8.847930 9.537115 7.880633 9.083363 3.275372 9.631885 10.926994 1.970039 7.943276 10.003354 6.010454 5.921799 4.683680 4.658873 7.743387 3.463549 3.630682 10.514254 9.091669 10.105140 11.570537 10.971179 11.472031 7.740411 7.900086 9.006499 9.234195 10.997477 9.960685 0.000000 0.5673187 0.1974832 0.1620559 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9650 LenP2D= 30762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 212 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.899790948762 -844.963184767149 -0.063393818387 -845.187690063951 -0.224505296802 -844.338763383415 0.848926680537 -845.189805054134 -0.851041670719 -845.283094773355 -0.093289719222 -845.283812268328 -0.000717494973 -845.284047385988 -0.000235117660 -845.284069003364 -0.000021617376 -845.284071223634 -0.000002220270 -845.283963772391 0.000107451242 -845.283964009218 -0.000000236827 -845.283964009611 -0.000000000393 -845.283964147226 -0.000000137615 -845.283964157312 -0.000000010086 -845.283964157987 -0.000000000675 -845.283964158078 -0.000000000091 -845.283964158078 0.000000000000 -845.283964158089 -0.000000000011 -845.283964158 19 8.420920621596e+02 -4.625416507692e+03 1.612693381141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36438174e-02 -1.71932298e-01 8.15161665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006831069 -0.005120961 -0.009289499 0.007333924 0.009052497 -0.001775014 -0.023232806 -0.021667302 0.000563630 0.023683832 0.063501255 -0.019931463 -0.002841404 -0.008536259 0.004036193 0.000207701 -0.002430384 0.004165066 0.001072618 0.004891321 -0.000760486 0.002316246 0.005655938 -0.005500248 -0.006125898 -0.000014580 0.002010679 -0.005720425 0.004216073 0.003626488 -0.001753041 0.001599669 0.000700163 0.008227394 -0.008444335 -0.003393466 0.006552253 -0.007615417 0.003932983 0.001138212 -0.011503736 -0.005812594 0.011157652 0.006755891 -0.002448248 -0.020004859 -0.045254394 0.015756387 -0.007245878 -0.007491144 -0.007974663 0.013041276 0.001080514 -0.004697586 -0.002491485 0.002782162 0.000125502 0.001398951 0.005309486 -0.001771198 -0.001761032 -0.002260412 0.000720583 -0.000501823 -0.000667595 0.002417015 -0.002759271 0.005328698 0.001858459 -0.000416602 0.006898603 -0.001008396 0.001028542 0.002157129 -0.002249281 0.005802831 -0.001981480 0.002673319 -0.000760630 0.000955559 0.000948946 0.003429519 0.001121287 -0.002655260 0.003362163 -0.004979018 0.001089123 0.001644256 -0.003019838 -0.005028911 -0.002255700 -0.001042236 0.000363607 0.000215848 -0.006901250 0.007316122 -0.001789860 0.002133417 0.009941085 0.007996018 -0.003188958 0.004556974 -0.007723506 0.004083426 -0.002277373 -0.003707890 0.007496093 0.002153744 -0.004556628 0.003397503 0.007686533 0.002870573 0.003702775 -0.000068916 0.063501255 0.009901831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.297303894309 -845.297356806341 -0.000052912033 -845.297356995713 -0.000000189372 -845.297357065256 -0.000000069543 -845.297357208147 -0.000000142891 -845.297357221248 -0.000000013100 -845.297357221611 -0.000000000363 -845.297357221665 -0.000000000055 -845.297357221686 -0.000000000021 -845.297357222 9 8.411832356988e+02 -4.598084639622e+03 1.599611774209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85941 0.93921 0.92134 1.23535 1.04429 1.14517 0.42203 0.23444 0.35658 1.13232 0.85938 0.94294 0.90256 1.18103 0.97090 1.27985 0.39278 0.16624 0.44993 1.13239 0.85936 0.95545 0.89045 1.00223 1.25000 1.18744 0.22679 0.50025 0.41586 1.13255 0.85916 0.97829 0.85180 1.29259 1.02262 1.05875 0.45410 0.34709 0.23379 1.17425 0.81413 0.71915 0.70740 0.85942 0.93300 0.88257 0.08752 0.21122 0.16085 1.17437 0.81383 0.75086 0.41629 0.88970 0.90399 0.79567 -0.09755 -0.24232 0.11440 1.17429 0.81424 0.72497 0.62269 0.82784 0.94653 0.88470 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-0.3418 8.9578 -8.6160 0.0227 -3.6974 2.6803 -102.7320 30.6500 38.4153 21.8026 -5.7227 -11.6283 7.5043 -5.7295 35.5583 -4.2495 -5259.3526 -1777.4286 -588.6380 -145.8046 243.9471 36.9349 -26.5448 -44.5878 -2.2192 -1297.0859 -1138.2178 -429.1892 69.2660 13.6862 1.9351 0 -845.2973572 5.522E-9 1.317E-5 -0.2541307,6.6598808,-6.4057501,0.0168578,-2.748931,1.9927523 C01 [X(C14H20O4)] 0.1587996 -0.0002101 1.1633657 @ -0.000042113 -0.000015391 0.000002157 -0.000022314 0.000015655 -0.000029730 0.000002019 0.000012457 -0.000008581 -0.000003648 0.000007027 0.000010393 -0.000029071 -0.000015962 -0.000004620 -0.000001225 0.000023668 0.000000809 0.000023659 0.000001166 0.000006097 0.000042483 0.000011016 -0.000009166 -0.000002135 -0.000018871 -0.000005569 0.000011871 0.000017650 0.000010801 -0.000003203 -0.000000366 -0.000003408 0.000014785 -0.000024941 0.000016905 -0.000039144 0.000012778 -0.000048930 -0.000004641 0.000007961 0.000013762 -0.000010525 -0.000013667 -0.000003221 0.000023650 -0.000007626 0.000005926 0.000006280 0.000007095 -0.000000735 0.000015587 -0.000018678 0.000021083 0.000003012 0.000006589 0.000006693 0.000007097 0.000008072 0.000001811 0.000008704 -0.000000545 0.000006840 -0.000011505 0.000008778 -0.000007492 0.000005977 0.000000267 -0.000005105 0.000007354 0.000011512 0.000023528 0.000000483 -0.000000058 0.000015382 -0.000003785 -0.000004858 -0.000005083 -0.000003621 -0.000006092 -0.000003604 -0.000007079 -0.000006886 -0.000004792 0.000002122 -0.000004643 -0.000000001 -0.000002836 -0.000004897 -0.000000023 0.000004509 -0.000011009 -0.000005380 -0.000003569 -0.000002940 0.000004884 -0.000000706 0.000000056 -0.000002451 -0.000010649 -0.000004230 0.000002482 0.000010027 0.000004044 -0.000006505 0.000005522 -0.000000587 -0.000001409 0.000003641 -0.000003154 -0.000007901 0.000002990 0.000009609 0.000014152 232.1473999999999 AuxInfo=1/0/N:15,14,18,17,7,5,13,11,10,9,6,12,16,8,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:38OOOO1CC3CC3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s9;s6;s2s10s11;s7;s9;s10;s3s4s13;s1;s2;s5;s5;s7;s7;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000269555 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,14,18,17,7,5,13,11,10,9,6,12,16,8,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:38OOOO1CC3CC3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s9;s6;s2s10s11;s7;s9;s10;s3s4s13;s1;s2;s5;s5;s7;s7;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15882.inp" -scrdir="/scratch/" chk=000269555-Freq.chk nprocshared=4 mem=7GB #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 000269555 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000033 0.173190 0.028064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.9922963244 220 512 220 68 68 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,14,18,17,7,5,13,11,10,9,6,12,16,8,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:38OOOO1CC3CC3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s9;s6;s2s10s11;s7;s9;s10;s3s4s13;s1;s2;s5;s5;s7;s7;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642005 0.000000 6.382019 9.460335 0.000000 5.806888 8.017361 2.320354 0.000000 2.871635 5.037602 4.961771 4.449054 0.000000 2.441031 3.768380 6.268696 5.364649 1.520361 0.000000 3.324876 5.812932 3.766968 2.936996 1.552494 2.547115 0.000000 1.430681 4.211885 6.869167 5.970864 2.555593 1.415978 3.294370 0.000000 2.469005 3.703824 8.165649 7.046961 3.873601 2.482451 4.550817 1.422474 0.000000 3.764895 2.398739 8.876464 7.564183 4.391631 2.872562 5.135667 2.456652 1.421856 0.000000 3.727705 2.485385 7.162447 6.017603 2.552589 1.414549 3.471601 2.428345 2.837692 2.473684 0.000000 4.231919 1.411593 8.411421 7.087818 3.852516 2.456205 4.672529 2.801856 2.446431 1.424533 1.413707 0.000000 4.418164 7.204342 2.410714 2.482633 2.557502 3.911499 1.541199 4.663417 5.998009 6.635188 4.822682 6.114681 0.000000 2.897420 4.949472 8.991521 7.924828 5.099160 3.863546 5.623019 2.548602 1.517935 2.551326 4.354906 3.846154 6.998087 0.000000 5.029038 2.799856 10.308126 8.875317 5.908602 4.389919 6.595672 3.857928 2.560195 1.517541 3.859684 2.552986 8.113184 2.974028 0.000000 5.441944 8.139902 1.407623 1.250016 3.918632 5.097097 2.551425 5.745521 6.980703 7.604023 5.912774 7.116573 1.515877 7.881427 9.012339 0.000000 1.473967 6.406617 7.121605 6.937824 3.616466 3.336844 4.380091 2.432560 3.238976 4.512889 4.569041 5.036826 5.211104 3.393510 5.665147 6.376018 0.000000 6.495623 1.461757 9.387601 7.984263 5.230142 4.280366 5.974265 5.098786 4.903882 3.737078 2.865848 2.458201 7.197350 6.265876 4.260322 8.100911 7.265780 0.000000 3.921355 5.038292 5.152881 4.752554 1.108260 2.162206 2.186149 3.437913 4.633579 4.891925 2.662344 4.065964 2.805568 5.971708 6.381710 4.179242 4.511514 4.931850 0.000000 2.616137 5.824585 5.004230 4.937028 1.106894 2.168174 2.170488 2.758104 4.153182 4.903887 3.379205 4.571919 2.743353 5.181637 6.402029 4.194794 2.965175 6.110104 1.783186 0.000000 4.035926 5.413145 4.108617 2.704845 2.192743 2.808474 1.105111 3.696880 4.744346 5.070696 3.315691 4.446301 2.178505 5.908898 6.456736 2.741966 5.228990 5.447356 2.530539 3.090647 0.000000 2.733237 6.075342 4.013817 3.083149 2.175944 2.750685 1.104622 3.000891 4.193099 4.996281 3.849249 4.834895 2.179276 5.029713 6.388152 2.852394 3.937996 6.468896 3.090365 2.525606 1.774515 0.000000 4.600785 2.759220 7.035266 5.929278 2.738989 2.163266 3.595522 3.416928 3.932213 3.467529 1.094595 2.187469 4.748108 5.449183 4.739224 5.813587 5.400934 2.539814 2.411001 3.665416 3.280581 4.237267 0.000000 4.255879 7.807161 2.507288 3.261157 2.857069 4.244806 2.202276 4.790849 6.186178 6.997478 5.349449 6.620519 1.105591 7.045868 8.485048 2.140314 4.794073 7.905091 3.228729 2.590604 3.106698 2.522370 5.393284 0.000000 5.134470 7.247005 2.766818 3.060089 2.763384 4.204044 2.191996 5.193107 6.520913 6.998438 4.905982 6.281914 1.110329 7.657388 8.491738 2.124665 5.812937 7.033337 2.553727 3.013155 2.582543 3.101833 4.599479 1.768210 0.000000 3.519247 5.290592 9.823413 8.891023 5.719218 4.477051 6.440902 3.209682 2.186608 2.982006 4.898353 4.296705 7.770044 1.108154 3.134956 8.759290 3.578449 6.638278 6.520942 5.682119 6.792844 5.915673 5.977908 7.736919 8.367846 0.000000 2.411949 5.818626 8.469678 7.548634 5.028531 4.044049 5.386204 2.637908 2.164519 3.448034 4.834768 4.599038 6.640713 1.101640 4.042587 7.455244 2.890894 7.051699 6.014889 4.962663 5.809040 4.641262 5.904474 6.568912 7.407547 1.792668 0.000000 3.785470 5.051930 9.542609 8.261786 5.847540 4.558295 6.202826 3.353616 2.174834 2.777164 4.855587 4.138624 7.631636 1.104821 2.750793 8.375299 4.444942 6.430513 6.706544 6.062069 6.334411 5.564534 5.927978 7.776217 8.322314 1.775652 1.787950 0.000000 5.186130 3.671969 10.911373 9.621887 6.415824 4.912774 7.213758 4.179863 2.818649 2.178534 4.561543 3.350397 8.697031 2.810314 1.105624 9.670468 5.565012 5.112210 6.933782 6.746024 7.213712 6.946126 5.489424 8.948873 9.101383 2.581484 3.908084 2.670129 0.000000 5.320151 3.447164 10.431769 8.844200 6.377374 4.897592 6.830758 4.269848 2.955094 2.178711 4.455657 3.220239 8.369024 3.073763 1.107972 9.112261 6.116114 4.857564 6.939070 6.916565 6.615593 6.502091 5.335315 8.780376 8.841925 3.434315 4.052497 2.465179 1.778897 0.000000 5.900159 2.306287 10.854113 9.368651 6.374980 4.880278 7.118662 4.619196 3.461877 2.166499 4.052830 2.642615 8.620979 4.052863 1.099958 9.531699 6.523197 3.683620 6.681745 6.955800 6.871861 7.051278 4.743614 9.072305 8.884182 4.146003 5.118863 3.841507 1.792380 1.783632 0.000000 2.068400 7.444748 6.950772 6.994313 4.230014 4.212032 4.733776 3.338539 4.161609 5.503105 5.527635 6.056397 5.333781 4.092458 6.618082 6.373497 1.101564 8.288487 5.160272 3.452656 5.674430 4.165464 6.318856 4.740291 6.033597 4.300140 3.345516 5.069880 6.495468 6.971097 7.525339 0.000000 2.139065 6.339482 7.004919 7.008674 3.256793 3.200015 4.299655 2.726788 3.693750 4.762041 4.378233 5.022959 4.991418 4.162762 6.007404 6.315901 1.108466 7.032404 3.956506 2.448423 5.188653 4.129786 5.059969 4.542902 5.404962 4.258247 3.854375 5.241261 5.939546 6.605950 6.734948 1.809340 0.000000 2.141404 6.341157 8.200305 7.890267 4.443128 3.842781 5.294219 2.736981 3.048808 4.288639 4.870762 5.044987 6.246103 2.871398 5.214065 7.403596 1.107637 7.348542 5.287209 3.905918 6.042377 4.832858 5.796647 5.884302 6.824036 2.755338 2.501411 3.951243 4.918715 5.697096 6.104108 1.806818 1.802452 0.000000 6.480244 2.132174 8.685939 7.166154 4.963868 4.199061 5.456793 5.148961 5.128577 4.104263 2.853449 2.782365 6.625182 6.529858 4.783178 7.382005 7.410478 1.107805 4.642458 5.956759 4.774239 6.001734 2.335017 7.440318 6.451975 7.060999 7.207548 6.660227 5.738619 5.206345 4.344170 8.365457 7.210641 7.630763 0.000000 7.500541 2.047402 10.412709 8.938541 6.330369 5.351595 7.044914 6.084608 5.732741 4.445854 3.940204 3.336419 8.262901 6.995823 4.639728 9.117434 8.251787 1.100288 6.013995 7.204434 6.467820 7.521252 3.633205 8.993262 8.077365 7.304739 7.858254 7.051542 5.466278 5.184466 3.845429 9.291173 8.037440 8.255342 1.804468 0.000000 6.486522 2.132972 9.273941 8.113812 4.981611 4.193288 5.929504 5.143063 5.133577 4.110794 2.850196 2.783278 7.029746 6.550635 4.800688 8.068880 7.086702 1.108037 4.518242 5.767145 5.535098 6.537099 2.334927 7.665038 6.744430 6.829008 7.290985 6.883230 5.508796 5.552712 4.287709 8.119522 6.691961 7.204948 1.808781 1.804760 0.000000 7.126475 10.092033 0.996162 2.386722 5.807374 7.039573 4.498173 7.608076 8.847930 9.537115 7.880633 9.083363 3.275371 9.631885 10.926994 1.970039 7.943276 10.003354 6.010453 5.921800 4.683680 4.658872 7.743387 3.463549 3.630682 10.514254 9.091670 10.105140 11.570537 10.971180 11.472031 7.740411 7.900086 9.006499 9.234195 10.997477 9.960685 0.000000 C14H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,14,18,17,7,5,13,11,10,9,6,12,16,8,3,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:38OOOO1CC3CC3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s9;s6;s2s10s11;s7;s9;s10;s3s4s13;s1;s2;s5;s5;s7;s7;s11;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5673187 0.1974832 0.1620559 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= 11026 NPrTT= 55716 LenC2= 9650 LenP2D= 30762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.922130329489 -844.938946853338 -0.016816523848 -845.159412234315 -0.220465380978 -844.274989272347 0.884422961969 -845.210918666067 -0.935929393720 -845.295336806603 -0.084418140536 -845.296821408618 -0.001484602015 -845.297106224307 -0.000284815689 -845.297124231800 -0.000018007493 -845.297410609817 -0.000286378017 -845.297409960285 0.000000649531 -845.297411255558 -0.000001295273 -845.297411353644 -0.000000098086 -845.297411414432 -0.000000060788 -845.297411418699 -0.000000004267 -845.297411418930 -0.000000000231 -845.297411418968 -0.000000000037 -845.297411418959 0.000000000009 -845.297411419 18 8.411829666718e+02 -4.598084244941e+03 1.599611570526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.80D+02 9.07D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.08D+02 2.81D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.44D-01 4.78D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.61D-05 1.10D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.52D-09 8.71D-06. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.51D-13 6.69D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.59D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.469 -10.492 179.778 19.738 4.348 123.811 319.206 -28.429 314.525 51.188 8.503 224.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2750.500S 2018-02-27T15:41:08.000+01:00 -18.80702 -18.78597 -18.76864 -18.76453 -10.03541 -9.95393 -9.94792 -9.94029 -9.93975 -9.91426 -9.90806 -9.90781 -9.90506 -9.89826 -9.89710 -9.89208 -9.88484 -9.87962 -1.01257 -0.96070 -0.94114 -0.93260 -0.77512 -0.73430 -0.70691 -0.68855 -0.65606 -0.64191 -0.63492 -0.60035 -0.59843 -0.56073 -0.52062 -0.51784 -0.50519 -0.45993 -0.45290 -0.44344 -0.43669 -0.42733 -0.40979 -0.40776 -0.39944 -0.39188 -0.38490 -0.38224 -0.37464 -0.36911 -0.36098 -0.35613 -0.34628 -0.34336 -0.33576 -0.33054 -0.32640 -0.32100 -0.31262 -0.30534 -0.29868 -0.28905 -0.28536 -0.27322 -0.27067 -0.24971 -0.23029 -0.21510 -0.20397 -0.17768 -0.04815 -0.02777 -0.01526 0.04115 0.04532 0.04705 0.08292 0.08826 0.09085 0.10015 0.10858 0.11031 0.12173 0.12589 0.12963 0.13861 0.14375 0.14951 0.15339 0.15606 0.16063 0.16787 0.16833 0.17244 0.17393 0.18255 0.18490 0.19094 0.19518 0.20068 0.20853 0.21373 0.21548 0.22689 0.22985 0.23668 0.24666 0.25218 0.25605 0.26471 0.27306 0.27684 0.28928 0.29371 0.30235 0.31111 0.31211 0.31776 0.32124 0.33009 0.33850 0.34265 0.34926 0.35391 0.36066 0.38190 0.38895 0.39186 0.40478 0.40597 0.41648 0.42099 0.42680 0.43653 0.45107 0.45242 0.45941 0.47488 0.48854 0.48972 0.50126 0.51375 0.52137 0.52553 0.56620 0.58723 0.59225 0.60050 0.60769 0.62083 0.63172 0.65421 0.66464 0.69944 0.72230 0.75660 0.76372 0.78903 0.79906 0.81241 0.82063 0.83969 0.84718 0.85162 0.86971 0.87688 0.89350 0.90784 0.91755 0.92504 0.95207 0.97349 0.99007 0.99614 1.01955 1.02878 1.04065 1.04917 1.05965 1.06787 1.07336 1.09865 1.10005 1.11134 1.13269 1.14675 1.16339 1.17039 1.17425 1.18513 1.20562 1.22816 1.24724 1.25128 1.27818 1.30704 1.34250 1.39569 1.40517 1.47361 1.56062 1.68068 1.75600 1.81619 22.32033 22.41066 22.51700 22.52672 22.56294 22.59419 22.60519 22.64721 22.65591 22.66670 22.68597 22.71425 22.75166 22.84637 41.45238 41.52657 41.56292 41.58359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290143 -0.277920 -0.420208 -0.230735 -0.549546 0.480718 -0.386550 -0.093358 0.265766 0.196662 -0.639254 0.172767 -0.474440 -0.843633 -0.824885 0.173859 -0.522875 -0.534870 0.199573 0.200263 0.233170 0.256280 0.248193 0.252732 0.243624 0.224688 0.264585 0.231614 0.218700 0.229096 0.271378 0.231326 0.212109 0.225954 0.221075 0.241868 0.218028 0.374388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.290143 -0.277920 -0.045820 -0.230735 -0.149710 0.480718 0.102901 -0.093358 0.265766 0.196662 -0.391061 0.172767 0.021916 -0.122746 -0.105711 0.173859 0.146513 0.146101 0.00000 1.64183887e-01 -8.60145101e-03 -1.16261348e+00 2.02468935e+02 -1.04923226e+01 1.79778213e+02 1.97384777e+01 4.34797613e+00 1.23811290e+02 0.0000 0.0008 0.0008 1.2218 5.0940 7.6983 16.6709 23.3853 41.7776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6299 23.2421 41.7562 64.6967 72.4648 76.6536 92.8718 98.7493 105.6894 127.1662 151.2109 157.1448 177.3692 193.1227 212.7509 224.2176 258.7308 281.2186 289.3871 314.0098 325.5656 332.6563 376.7540 429.1560 444.6311 481.1150 494.6600 510.0329 544.5876 589.9577 593.7383 620.8061 647.5696 663.3396 677.4665 745.2795 769.4829 798.2644 846.6347 858.8163 866.9267 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