Gaussian 09 GINC-KIMIK2075 CBGUSER 000269307 EM64L-G09RevD.01 28-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 208.12599999999992 0 1 AuxInfo=1/0/N:16,5,7,6,9,11,13,10,8,12,14,15,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s2s10;s11;s1s12s13;s3s4s9;s1;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s13;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31076.inp" -scrdir="/scratch/" chk=000269307.chk nprocshared=4 mem=3GB #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 000269307 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 16 16 16 14 16 12 28 15 29 15 6 7 17 18 8 19 20 9 21 22 10 11 15 23 24 12 25 13 26 14 14 27 30 31 32 1.386 1.447 1.3714 0.9983 1.381 0.9932 1.2073 1.5368 1.5321 1.108 1.1084 1.5046 1.1092 1.1098 1.5325 1.1088 1.1105 1.4083 1.398 1.4976 1.1131 1.1135 1.3918 1.0884 1.4045 1.0882 1.4242 1.3891 1.0863 1.094 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 15 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 10 7 7 7 15 15 23 8 8 12 8 8 13 2 2 10 11 11 14 1 1 12 3 3 4 1 1 1 30 30 31 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 28 29 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 15 23 24 23 24 24 12 25 25 13 26 26 10 14 14 14 27 27 12 13 13 4 9 9 30 31 32 31 32 32 117.0031 110.8541 112.8336 111.1896 109.5497 109.558 110.3361 110.3478 105.7114 110.5948 110.0716 110.1099 110.5936 110.2467 105.0931 111.1127 110.2787 110.4071 109.8132 109.6982 105.3756 119.4631 120.4559 120.0798 111.185 111.0004 110.7997 110.0823 108.7477 104.8209 119.145 121.3923 119.4626 121.062 120.0389 118.8991 117.4285 122.0738 120.4974 119.0494 119.6668 121.2836 112.4328 127.3947 120.1661 119.3471 109.379 131.2705 110.0527 110.4289 101.7979 111.937 111.034 111.1504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 28 28 29 29 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 19 19 20 20 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 7 7 23 23 24 24 8 8 25 25 8 8 26 26 2 2 10 10 11 11 27 27 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 16 16 16 12 12 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 30 31 32 10 14 4 9 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 15 23 24 15 23 24 15 23 24 12 25 12 25 13 26 13 26 3 4 3 4 3 4 2 14 2 14 14 27 14 27 1 13 1 13 1 12 1 12 171.3134 -9.6181 65.6255 -58.454 -176.5625 178.8994 -1.302 -0.2287 179.1725 179.5477 57.0443 -58.3604 57.3267 -65.1767 179.4186 -58.2108 179.2857 63.881 179.2535 57.2466 -58.7973 -58.9823 179.0108 62.967 57.4708 -64.5361 179.42 85.149 -94.4622 -152.6529 27.7359 -36.8626 143.5262 175.3384 -61.7574 54.2774 -62.3843 60.5199 176.5547 52.9776 175.8818 -68.0834 -179.7984 0.3177 -0.1857 179.9304 179.7257 -0.204 0.1169 -179.8128 159.6523 -21.0421 36.2218 -144.4727 -78.0902 101.2153 179.9972 0.1953 -0.1166 -179.9185 -0.0552 -179.9121 179.8753 0.0184 -0.7847 -179.9287 179.0078 -0.1362 -178.9406 0.0635 0.9139 179.918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 6914 LenP2D= 22564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00279 0.00305 0.00340 0.00403 0.00685 0.01389 0.01509 0.01931 0.01955 0.02008 0.02031 0.02059 0.02072 0.02086 0.02099 0.02143 0.02155 0.03490 0.03536 0.03671 0.04074 0.04570 0.04780 0.04811 0.05251 0.05454 0.08201 0.08281 0.09255 0.09387 0.10048 0.10571 0.12146 0.12180 0.12855 0.13316 0.15028 0.15784 0.15999 0.16003 0.16018 0.16029 0.16333 0.17170 0.21122 0.21854 0.21947 0.21969 0.22579 0.22933 0.23491 0.24681 0.24786 0.25054 0.25316 0.25917 0.28705 0.28929 0.29220 0.29886 0.32179 0.32198 0.32389 0.32564 0.32589 0.32644 0.32699 0.32767 0.32789 0.32880 0.33937 0.34360 0.34433 0.34999 0.35035 0.35380 0.37580 0.39975 0.41643 0.43207 0.44233 0.44993 0.46347 0.47226 0.48104 0.48397 0.49517 0.50009 0.91314 RFO step: Lambda=-2.73342003D-08. 1 2 3 0.00129896 0.00000139 0.00000000 0.00000117 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.67285 2.76327 2.64527 1.87890 2.65884 1.88208 2.36237 2.93672 2.91701 2.09566 2.09552 2.87608 2.09326 2.09387 2.91067 2.09228 2.09208 2.68398 2.67542 2.86457 2.09316 2.09419 2.65331 2.06988 2.67872 2.07149 2.69194 2.65815 2.06833 2.09204 2.09207 2.07850 2.05007 1.88852 1.90229 1.96281 1.90107 1.90183 1.92016 1.91913 1.85560 1.96729 1.89631 1.89342 1.91936 1.92173 1.86249 1.95451 1.91782 1.91981 1.91014 1.90930 1.84929 2.09695 2.11312 2.07257 1.97668 1.94157 1.93687 1.88257 1.87961 1.84007 2.10384 2.11324 2.06609 2.11617 2.08598 2.08102 2.09727 2.09060 2.09531 2.08123 2.09175 2.11019 1.97279 2.21314 2.09724 2.12298 1.93610 2.22411 1.93670 1.93706 1.84194 1.91439 1.91630 1.91632 3.13877 0.00294 1.06598 -1.06737 3.14080 3.13377 -0.00334 -0.00143 3.13794 -3.12679 1.02452 -0.99394 1.02311 -1.10876 -3.12723 -0.99429 -3.12617 1.13856 -3.13633 1.02012 -1.00928 -1.01389 -3.14062 1.11316 1.02417 -1.10257 -3.13197 1.44699 -1.65888 -2.71736 0.45996 -0.66983 2.50749 3.12850 -1.03085 1.01199 -1.02356 1.10028 -3.14007 0.99543 3.11928 -1.12107 -3.10444 0.04464 0.00225 -3.13186 3.10354 -0.04225 -0.00281 3.13458 3.10052 -0.04346 0.94394 -2.20003 -1.03423 2.10498 -3.13702 0.00008 -0.00271 3.13439 0.00101 3.13754 -3.13640 0.00013 -0.00107 3.13519 -3.13819 -0.00193 3.13684 0.00138 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-0.00006 -0.00007 -0.00008 0.00033 0.00031 -0.00032 -0.00032 -0.00031 -0.00003 0.00000 0.00013 0.00029 0.00033 0.00031 0.00035 0.00029 0.00027 0.00031 0.00030 0.00028 0.00032 0.00049 0.00049 0.00046 0.00049 0.00049 0.00046 0.00053 0.00053 0.00051 0.00038 0.00039 0.00037 0.00038 0.00039 0.00040 0.00090 0.00078 0.00070 0.00093 0.00081 0.00073 0.00090 0.00078 0.00070 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00076 0.00093 0.00097 0.00114 0.00083 0.00100 0.00003 0.00000 0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00011 -0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 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-0.00004 0.00012 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00010 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 0.00013 -0.00002 -0.00001 -0.00004 0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00009 -0.00001 -0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00011 -0.00014 -0.00008 0.00006 0.00020 0.00011 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00012 0.00014 -0.00027 0.00004 0.00007 0.00005 -0.00005 -0.00005 -0.00005 -0.00011 0.00007 -0.00012 -0.00013 -0.00014 0.00015 0.00001 0.00003 0.00009 0.00001 0.00000 0.00002 -0.00005 -0.00007 -0.00004 -0.00002 -0.00003 0.00000 0.00061 0.00064 0.00059 0.00064 0.00066 0.00061 0.00067 0.00069 0.00064 0.00128 0.00125 0.00127 0.00124 0.00128 0.00124 0.00149 0.00138 0.00138 0.00156 0.00144 0.00144 0.00151 0.00140 0.00140 0.00002 -0.00008 0.00005 -0.00004 -0.00004 -0.00005 -0.00007 -0.00008 0.00073 0.00079 0.00095 0.00102 0.00070 0.00076 -0.00015 -0.00001 -0.00006 0.00009 0.00005 -0.00007 0.00005 -0.00007 0.00029 0.00012 0.00015 -0.00002 -0.00019 0.00000 -0.00007 0.00012 2.67284 2.76317 2.64522 1.87888 2.65844 1.88204 2.36249 2.93674 2.91697 2.09567 2.09552 2.87608 2.09327 2.09386 2.91077 2.09225 2.09210 2.68399 2.67542 2.86458 2.09318 2.09414 2.65334 2.06988 2.67872 2.07149 2.69192 2.65816 2.06833 2.09205 2.09209 2.07851 2.05011 1.88855 1.90242 1.96279 1.90106 1.90180 1.92023 1.91913 1.85559 1.96727 1.89630 1.89342 1.91939 1.92174 1.86248 1.95451 1.91791 1.91980 1.91007 1.90928 1.84929 2.09697 2.11309 2.07259 1.97656 1.94142 1.93680 1.88263 1.87981 1.84018 2.10384 2.11323 2.06610 2.11615 2.08600 2.08103 2.09727 2.09061 2.09529 2.08124 2.09175 2.11018 1.97281 2.21311 2.09725 2.12310 1.93624 2.22384 1.93673 1.93713 1.84199 1.91434 1.91624 1.91627 3.13866 0.00301 1.06586 -1.06750 3.14065 3.13393 -0.00333 -0.00140 3.13802 -3.12678 1.02452 -0.99392 1.02306 -1.10883 -3.12727 -0.99430 -3.12619 1.13855 -3.13572 1.02076 -1.00870 -1.01325 -3.13996 1.11377 1.02483 -1.10187 -3.13133 1.44827 -1.65763 -2.71608 0.46120 -0.66856 2.50873 3.12999 -1.02947 1.01337 -1.02200 1.10172 -3.13863 0.99695 3.12067 -1.11967 -3.10442 0.04456 0.00231 -3.13190 3.10350 -0.04230 -0.00289 3.13450 3.10125 -0.04266 0.94489 -2.19902 -1.03353 2.10575 -3.13717 0.00008 -0.00277 3.13447 0.00106 3.13746 -3.13634 0.00007 -0.00078 3.13531 -3.13804 -0.00195 3.13665 0.00139 0.00030 -3.13497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000010 0.007889 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.404834e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 16 16 16 14 16 12 28 15 29 15 6 7 17 18 8 19 20 9 21 22 10 11 15 23 24 12 25 13 26 14 14 27 30 31 32 1.4144 1.4623 1.3998 0.9943 1.407 0.996 1.2501 1.554 1.5436 1.109 1.1089 1.522 1.1077 1.108 1.5403 1.1072 1.1071 1.4203 1.4158 1.5159 1.1077 1.1082 1.4041 1.0953 1.4175 1.0962 1.4245 1.4066 1.0945 1.1071 1.1071 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 15 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 10 7 7 7 15 15 23 8 8 12 8 8 13 2 2 10 11 11 14 1 1 12 3 3 4 1 1 1 30 30 31 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 28 29 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 15 23 24 23 24 24 12 25 25 13 26 26 10 14 14 14 27 27 12 13 13 4 9 9 30 31 32 31 32 32 117.4604 108.2041 108.9934 112.4606 108.9232 108.9671 110.0172 109.9578 106.3183 112.7172 108.6507 108.4848 109.9712 110.1072 106.713 111.9849 109.8828 109.9971 109.4432 109.3947 105.9565 120.1463 121.073 118.7498 113.2553 111.2435 110.9745 107.8636 107.6937 105.4281 120.541 121.0795 118.3781 121.2478 119.5178 119.2339 120.1646 119.7824 120.0525 119.2459 119.8487 120.9048 113.0326 126.8038 120.1628 121.6378 110.9301 127.432 110.9646 110.9854 105.5355 109.6864 109.7958 109.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 28 28 29 29 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 19 19 20 20 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 7 7 23 23 24 24 8 8 25 25 8 8 26 26 2 2 10 10 11 11 27 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 16 16 16 12 12 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 30 31 32 10 14 4 9 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 15 23 24 15 23 24 15 23 24 12 25 12 25 13 26 13 26 3 4 3 4 3 4 2 14 2 14 14 27 14 27 1 13 1 13 1 12 1 179.838 0.1684 61.0764 -61.1555 179.9543 179.5519 -0.1915 -0.0821 179.7905 -179.1519 58.7005 -56.9488 58.6201 -63.5275 -179.1768 -56.9684 -179.1161 65.2347 -179.6986 58.4487 -57.8276 -58.0915 -179.9442 63.7795 58.6804 -63.1724 -179.4486 82.9063 -95.0468 -155.6932 26.3538 -38.3786 143.6683 179.2498 -59.0631 57.983 -58.6459 63.0412 -179.9127 57.0342 178.7214 -64.2326 -177.8713 2.5576 0.129 -179.4421 177.8198 -2.4209 -0.1612 179.5981 177.6468 -2.4899 54.084 -126.0527 -59.2568 120.6065 -179.738 0.0047 -0.1555 179.5872 0.0577 179.7676 -179.7022 0.0076 -0.0611 179.633 -179.8048 -0.1107 179.7277 0.0793 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,5,7,6,9,11,13,10,8,12,14,15,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s2s10;s11;s1s12s13;s3s4s9;s1;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s13;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683959 0.000000 11.039226 9.859208 0.000000 10.773732 9.759158 2.235856 0.000000 6.373516 5.487776 4.862863 4.418899 0.000000 5.680900 4.877180 6.171505 5.333964 1.536833 0.000000 7.878506 6.867757 3.678058 2.924787 1.532106 2.532066 0.000000 4.177262 3.650894 7.358430 6.737318 2.500524 1.504647 3.861645 0.000000 8.761514 7.730838 2.350020 2.466861 2.527294 3.893731 1.532459 5.027811 0.000000 3.636479 2.361355 7.927991 7.557498 3.281897 2.516271 4.645117 1.408262 5.687252 0.000000 3.729387 4.157651 8.145284 7.447835 3.372722 2.520061 4.709773 1.397982 5.798607 2.431261 0.000000 2.335753 1.371357 9.144567 8.871367 4.505491 3.790234 5.947238 2.414396 6.900926 1.391765 2.786767 0.000000 2.487834 3.702549 9.349856 8.795349 4.594082 3.817827 6.017880 2.439908 7.010939 2.828530 1.404505 2.438482 0.000000 1.386019 2.446015 9.798134 9.429273 5.051321 4.305007 6.538726 2.800380 7.489833 2.444798 2.407708 1.424154 1.389139 0.000000 10.193204 9.117440 1.381045 1.207267 3.855440 5.031082 2.499984 6.318242 1.497586 7.025175 7.077075 8.293525 8.354755 8.893404 0.000000 1.446989 4.120872 11.984622 11.623609 7.306311 6.582294 8.794652 5.100693 9.684069 4.850234 4.298783 3.666081 2.899502 2.415787 11.095456 0.000000 6.222521 5.758023 5.077749 4.746531 1.108025 2.174674 2.180595 2.724807 2.772945 3.664293 3.158253 4.672456 4.307818 4.942285 4.136491 7.007417 0.000000 6.185832 4.970355 4.946198 4.935034 1.108377 2.175042 2.181009 2.732112 2.761231 3.027969 3.778454 4.199678 4.790526 4.958413 4.177023 7.262497 1.766732 0.000000 6.187986 5.727650 6.396361 5.218187 2.182251 1.109195 2.759371 2.160634 4.191108 3.396785 2.663271 4.544028 4.048729 4.807422 5.133820 6.902869 2.549210 3.096726 0.000000 6.133770 4.921263 6.302582 5.404406 2.183172 1.109769 2.770651 2.156681 4.191039 2.684798 3.361582 4.040990 4.542695 4.807124 5.178024 7.144022 3.097203 2.541659 1.761520 0.000000 8.219401 6.910761 3.888790 3.033663 2.180458 2.762736 1.108814 4.162577 2.174812 4.746697 5.210051 6.119279 6.505625 6.886777 2.772664 9.229297 3.101437 2.555513 3.071552 2.537165 0.000000 8.253599 7.502964 4.038087 2.709616 2.183331 2.777750 1.110458 4.168811 2.174566 5.184121 4.790254 6.460031 6.167799 6.882759 2.697648 9.037131 2.547520 3.104495 2.540853 3.110629 1.765086 0.000000 8.689953 7.422048 2.461523 3.259109 2.807741 4.224579 2.193163 5.198134 1.113078 5.592691 6.102983 6.759724 7.205409 7.489663 2.150919 9.718632 3.159888 2.580646 4.765710 4.409384 2.534611 3.107423 0.000000 8.626606 7.889931 2.755990 3.056053 2.745573 4.190033 2.190955 5.134134 1.113526 5.893262 5.674202 6.983884 6.816736 7.395560 2.134161 9.440846 2.525644 3.045012 4.415742 4.735424 3.105923 2.581506 1.764364 0.000000 4.483188 2.572962 7.608847 7.338385 3.341789 2.741885 4.513173 2.182796 5.505959 1.088393 3.425599 2.147493 3.916804 3.428021 6.780450 5.788342 3.978512 2.865139 3.749581 2.529255 4.397437 5.199320 5.267442 5.886634 0.000000 4.628047 5.245839 7.988968 7.115378 3.480222 2.728594 4.610607 2.159097 5.690339 3.418095 1.088226 3.874992 2.152705 3.388502 6.856377 4.965267 3.092204 4.145468 2.454650 3.683050 5.229896 4.453918 6.178152 5.471854 4.328919 0.000000 2.800344 4.602250 10.041635 9.438709 5.403652 4.678719 6.775427 3.417588 7.723686 3.914693 2.159403 3.433219 1.086305 2.162629 9.035832 2.638565 4.964556 5.691811 4.730171 5.472445 7.348444 6.809525 7.995001 7.417484 5.003023 2.468098 0.000000 2.187549 0.998344 10.741043 10.661868 6.328634 5.707897 7.754779 4.374922 8.595157 3.210557 4.626458 1.962670 3.878132 2.498170 10.008396 3.555163 6.490211 5.840775 6.491346 5.827043 7.854483 8.354208 8.295833 8.679219 3.553861 5.698456 4.608548 0.000000 11.987652 10.792347 0.993230 2.362129 5.741967 6.977934 4.451968 8.229426 3.246984 8.829338 9.009187 10.073500 10.247516 10.728913 1.989567 12.922094 5.973703 5.881634 7.120642 7.055166 4.564884 4.667609 3.428193 3.643080 8.489715 8.801219 10.924498 11.686989 0.000000 2.091946 4.694915 11.710932 11.417194 7.183918 6.628696 8.667602 5.198662 9.445142 5.138189 4.243269 4.082259 2.876161 2.746469 10.859343 1.094016 6.727235 7.181201 6.906155 7.331062 9.222132 8.878533 9.514991 9.082124 6.128340 4.767809 2.376601 4.221467 12.649586 0.000000 2.096477 4.552810 12.229203 11.668608 7.450748 6.545143 8.877628 5.119073 9.893227 5.019694 4.224644 3.967159 2.898753 2.700640 11.246195 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6.544711 5.910682 7.940778 8.438426 8.388363 8.842123 3.600953 5.696793 4.553692 0.000000 12.167885 11.019012 0.995954 2.390029 5.810461 7.085711 4.514713 8.362246 3.274609 8.992143 9.140410 10.236758 10.381319 10.876931 1.970711 13.035641 5.987159 5.984570 7.193964 7.176125 4.684045 4.689724 3.524219 3.548655 8.676697 8.924434 11.059490 11.874278 0.000000 2.126541 4.662737 11.731948 11.578396 7.217972 6.673310 8.724483 5.235179 9.485615 5.139575 4.281111 4.085724 2.919444 2.773430 10.955112 1.107059 6.763669 7.179722 6.963076 7.391729 9.276038 8.961405 9.493900 9.168098 6.124248 4.821280 2.446252 4.129932 12.674304 0.000000 2.126814 4.659881 12.384554 11.898887 7.580394 6.683850 9.033942 5.233081 10.033325 5.137554 4.278797 4.084785 2.918728 2.774322 11.443890 1.107078 7.305369 7.650035 6.859681 7.247978 9.449172 9.173957 10.126486 9.853060 6.119720 4.816618 2.442819 4.125092 13.282577 1.810232 0.000000 2.051711 4.527392 13.033727 12.795306 8.365460 7.664078 9.889065 6.149416 10.737435 5.717317 5.414320 4.418706 4.007945 3.340930 12.212585 1.099896 8.089782 8.212006 8.043298 8.190485 10.290826 10.195621 10.658435 10.547630 6.570922 6.115107 3.747998 3.716999 13.976561 1.805577 1.805605 0.000000 1.5389447 0.1380515 0.1347945 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 6869 LenP2D= 22376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.443164310639 -766.468777425960 -0.025613115321 -766.707275890038 -0.238498464078 -766.593272750894 0.114003139144 -766.786548893222 -0.193276142327 -766.796998022537 -0.010449129315 -766.797802198673 -0.000804176136 -766.797938312301 -0.000136113628 -766.797944847860 -0.000006535559 -766.797923934214 0.000020913646 -766.797923622470 0.000000311744 -766.797924180448 -0.000000557978 -766.797924206456 -0.000000026009 -766.797924220238 -0.000000013781 -766.797924222883 -0.000000002646 -766.797924222950 -0.000000000067 -766.797924222933 0.000000000017 -766.797924223 17 7.638316128553e+02 -3.838381077868e+03 1.284783332316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.93133192e-01 -7.86474233e-01 5.27901479e-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 8 8 8 8 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 -0.007146417 0.007584388 0.003539561 -0.019192665 0.016033090 0.010197646 0.011675650 0.010168195 0.027755968 0.010613218 -0.020695646 -0.066696027 0.003713952 0.000985350 -0.001668499 0.000030476 0.000744529 -0.005814066 0.000318762 -0.003010191 -0.001168500 0.005779247 0.003952674 -0.008788155 -0.010224192 0.001613651 0.001731546 0.001850770 -0.005312408 -0.001182971 -0.000368819 -0.007027365 -0.000834503 0.006250894 -0.007033344 -0.002340322 -0.001142674 -0.007829058 -0.000475246 0.007617059 0.015506253 0.000884964 -0.005228864 0.014183649 0.049962228 -0.007019261 0.010663093 0.007335155 0.000014686 -0.001069273 -0.000816637 -0.000163041 0.000867668 -0.000532091 0.000620030 -0.001192064 0.002590338 0.001209328 0.000379624 0.002728047 -0.000538164 0.000273233 0.001265147 -0.000614203 0.000863569 0.002035396 0.003363803 -0.003281471 -0.003871891 0.001394526 0.000974758 -0.003209442 0.000924519 0.003924229 -0.000413639 0.002934404 -0.003685056 -0.002630484 -0.003211676 -0.004725630 0.000242604 0.005080792 -0.001527174 -0.001969811 -0.001189687 -0.001813299 -0.004011049 0.000048466 -0.008247727 0.002834080 -0.002103672 -0.005087859 -0.006502061 -0.005297248 -0.007180388 -0.000177285 0.066696027 0.010736883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.808670355404 -766.808787306018 -0.000116950615 -766.808786838498 0.000000467521 -766.808787693674 -0.000000855176 -766.808734192421 0.000053501253 -766.808733666961 0.000000525460 -766.808734428378 -0.000000761417 -766.808734425187 0.000000003191 -766.808734449456 -0.000000024269 -766.808734450161 -0.000000000706 -766.808734450205 -0.000000000044 -766.808734450237 -0.000000000032 -766.808734450 12 7.631251974821e+02 -3.811235667078e+03 1.271598666254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809376 -18.805256 -18.782042 -18.767831 -10.038314 -9.962796 -9.961185 -9.961071 -9.917808 -9.909162 -9.908417 -9.898816 -9.897804 -9.897238 -9.895891 -9.895033 -1.015466 -0.983860 -0.954995 -0.935692 -0.776030 -0.736772 -0.706762 -0.675670 -0.672610 -0.641112 -0.599191 -0.553756 -0.551187 -0.533296 -0.518449 -0.487415 -0.465251 -0.443232 -0.440691 -0.431392 -0.422035 -0.411141 -0.406257 -0.398165 -0.395931 -0.380162 -0.363462 -0.355825 -0.352791 -0.349246 -0.335267 -0.331815 -0.308939 -0.306893 -0.300697 -0.295007 -0.292445 -0.287771 -0.283628 -0.275393 -0.268205 -0.233553 -0.208190 -0.179576 -0.050961 -0.029655 -0.019422 0.018703 0.038581 0.078594 0.082377 0.087944 0.091686 0.100282 0.106759 0.120682 0.126149 0.137262 0.143004 0.148061 0.152259 0.157131 0.160541 0.165853 0.167872 0.178957 0.180680 0.188862 0.197759 0.202284 0.209077 0.222904 0.223885 0.230123 0.234971 0.240326 0.260984 0.273909 0.282398 0.285442 0.292969 0.295512 0.303691 0.311718 0.322961 0.328378 0.336907 0.340287 0.356098 0.362252 0.376519 0.384737 0.387130 0.393743 0.407902 0.409917 0.414558 0.417344 0.425460 0.434262 0.447214 0.449244 0.469223 0.480035 0.498715 0.502448 0.518276 0.528938 0.556278 0.571388 0.584598 0.604218 0.614703 0.628077 0.646726 0.651494 0.662567 0.695363 0.717897 0.736950 0.742120 0.760453 0.782820 0.796867 0.805106 0.808591 0.849440 0.853084 0.873569 0.879065 0.920149 0.923256 0.947638 0.970145 0.981782 0.987098 1.007517 1.009328 1.027321 1.034031 1.037572 1.058521 1.086273 1.099896 1.108696 1.123173 1.130128 1.144705 1.172211 1.230346 1.243174 1.269042 1.328943 1.367237 1.420262 1.493142 1.563516 1.676552 1.734948 1.784128 22.299703 22.397652 22.503616 22.524297 22.553881 22.590046 22.622774 22.651393 22.676042 22.684740 22.715583 22.789924 41.452229 41.521558 41.530014 41.548898 29.116233 29.117042 29.116958 29.117232 15.957922 15.955639 15.958513 15.955397 15.955914 15.954758 15.955786 15.954974 15.958058 15.953809 15.956978 15.957969 2.510622 2.470156 2.658776 2.858635 1.550867 1.406685 1.578832 1.645426 1.637554 1.630191 1.678425 1.657529 1.591819 1.643940 1.384737 1.593019 1.552444 1.629489 1.113927 1.353075 1.174182 2.115830 1.368411 1.256994 1.350099 1.407561 1.218535 1.405500 1.387353 1.635322 1.544709 1.967209 1.485630 1.495378 1.637375 1.820286 1.823193 1.657289 1.247441 2.298064 1.487968 2.433378 1.454888 1.800672 2.264706 1.518748 1.679255 1.903880 1.556856 1.117933 1.349384 1.540017 1.336202 1.395119 1.553618 1.015841 1.309255 1.308393 1.546860 2.388555 1.453440 1.622056 1.170808 1.471618 1.514436 1.317119 1.306318 1.502898 1.464615 1.402475 1.611968 1.133777 1.888741 1.375186 1.460498 1.424372 1.432853 1.139035 1.481617 1.902019 1.296581 1.370193 1.495305 1.800668 1.363635 1.709493 1.583201 1.562486 1.409645 1.730679 1.590561 2.385040 1.826004 2.157636 1.672238 2.200950 1.569968 1.682770 2.400704 2.134314 2.110022 2.374407 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13228 0.85946 0.93638 0.90442 1.02926 1.12362 1.28662 0.24454 0.34399 0.46546 1.13230 0.85945 0.94777 0.90059 1.07706 1.12030 1.25906 0.27982 0.38302 0.47903 1.13238 0.85936 0.95503 0.89066 1.00446 1.26718 1.16932 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0.81432 0.74878 0.68463 0.87563 0.78713 0.96903 0.16790 0.10853 0.19361 0.51350 0.28008 0.51377 0.27524 0.51355 0.27936 0.51268 0.27929 0.51215 0.27156 0.51205 0.27018 0.50582 0.23946 0.50567 0.24136 0.51168 0.23232 0.51619 0.25246 0.51521 0.24907 0.47254 0.14872 0.47355 0.15125 0.51145 0.26317 0.51139 0.26279 0.51297 0.24427 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 O O O O 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 -0.326033 -0.438395 -0.417525 -0.231375 -0.374623 -0.566716 -0.358025 0.561652 -0.490287 -0.517554 -0.461215 0.155828 -0.322956 0.192636 0.173218 -0.523898 0.206425 0.210992 0.207090 0.208029 0.216285 0.217777 0.254715 0.252978 0.255996 0.231349 0.235721 0.378744 0.375201 0.225378 0.225822 0.242766 0.00000 -8.87476492e-01 -1.09657463e+00 6.24848902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2557 -2.7872 1.5882 3.9216 -75.6038 -93.3483 -101.2888 10.8535 3.0997 -0.9334 14.4765 -3.2680 -11.2085 10.8535 3.0997 -0.9334 -102.7540 -29.5418 -30.0361 -5.1520 -48.5858 83.1869 -35.0819 -4.2827 -12.2675 5.9625 -6715.3697 -646.6166 -465.6283 170.9326 394.6993 43.8517 -29.4116 169.1541 -23.9729 -1453.1039 -1664.6443 -173.4268 -17.5203 51.5876 -2.1349 0 -766.8087345 6.534E-9 2.024E-5 10.7628909,-2.4296641,-8.3332269,8.0692856,2.3045251,-0.6939681 C01 [X(C12H16O4)] -0.8874765 -1.0965746 0.6248489 @ 0.000004718 -0.000009581 -0.000010438 0.000006859 -0.000023393 0.000012136 -0.000049033 -0.000008171 -0.000075484 -0.000004081 -0.000001309 -0.000061274 0.000009468 -0.000010003 -0.000004820 0.000006014 0.000004162 0.000003763 -0.000017808 0.000008747 -0.000016787 -0.000003384 0.000011766 0.000008380 0.000006079 -0.000013697 0.000026904 0.000004078 0.000000006 -0.000007399 0.000003024 -0.000002373 -0.000002684 -0.000022419 0.000028610 0.000011746 0.000007480 0.000002655 -0.000002793 -0.000006834 0.000007888 0.000022354 0.000074168 0.000002466 0.000118246 0.000004721 0.000012549 -0.000001084 -0.000003216 -0.000002817 -0.000001146 -0.000001050 -0.000002153 0.000003969 -0.000002157 0.000011313 -0.000010984 -0.000000595 0.000009319 0.000008979 0.000009408 -0.000003889 0.000005594 -0.000004519 0.000000587 -0.000007692 -0.000004741 -0.000009370 -0.000000123 -0.000004933 -0.000007793 -0.000020540 0.000002885 0.000001908 0.000012474 -0.000004028 0.000004823 -0.000010299 -0.000004868 0.000003220 -0.000008990 0.000009795 0.000001538 0.000013569 -0.000010001 -0.000013208 0.000002174 -0.000000088 -0.000004646 -0.000005303 -0.000004262 0.000002991 -0.000004253 -0.000000678 -0.000002147 0.000001806 208.12599999999992 AuxInfo=1/0/N:16,5,7,6,9,11,13,10,8,12,14,15,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s2s10;s11;s1s12s13;s3s4s9;s1;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s13;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000269307 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,5,7,6,9,11,13,10,8,12,14,15,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s2s10;s11;s1s12s13;s3s4s9;s1;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s13;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1094.inp" -scrdir="/scratch/" chk=000269307-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269307 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 16 16 16 16 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 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 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 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 (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| 0.000193 0.000052 0.067052 0.030411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.127836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.7030574850 192 448 192 60 60 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 32 32 32 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 0 208.12599999999992 AuxInfo=1/0/N:16,5,7,6,9,11,13,10,8,12,14,15,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s2s10;s11;s1s12s13;s3s4s9;s1;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s13;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674614 0.000000 11.238990 10.124202 0.000000 10.924093 9.793824 2.321137 0.000000 6.492203 5.607033 4.964846 4.444111 0.000000 5.766406 4.980122 6.320288 5.367380 1.554044 0.000000 8.009058 6.995328 3.787476 2.915075 1.543617 2.575026 0.000000 4.246128 3.731799 7.525603 6.812072 2.560896 1.521954 3.933451 0.000000 8.909298 7.873470 2.408586 2.482791 2.556423 3.945928 1.540259 5.117281 0.000000 3.677392 2.430253 8.132212 7.564863 3.341849 2.550449 4.715323 1.420302 5.776416 0.000000 3.780959 4.214733 8.295209 7.637063 3.459734 2.558320 4.815478 1.415772 5.919550 2.440497 0.000000 2.367789 1.399818 9.341790 8.911289 4.581560 3.843762 6.032361 2.452632 7.002006 1.404072 2.814937 0.000000 2.522492 3.728243 9.498006 8.987684 4.684416 3.866385 6.126763 2.468979 7.135255 2.834437 1.417515 2.453868 0.000000 1.414410 2.443287 9.967975 9.552120 5.138110 4.360644 6.638910 2.839208 7.605098 2.450295 2.436446 1.424512 1.406633 0.000000 10.370521 9.263660 1.406998 1.250111 3.918569 5.126991 2.552245 6.443266 1.515863 7.130566 7.252312 8.411743 8.529887 9.042322 0.000000 1.462262 4.135921 12.105062 11.805873 7.399999 6.675642 8.909784 5.176814 9.791060 4.903781 4.351317 3.715600 2.936391 2.458911 11.250776 0.000000 6.359391 5.882521 5.098612 4.864395 1.108977 2.182357 2.187352 2.791925 2.793133 3.728595 3.259626 4.760153 4.415858 5.046247 4.207450 7.100253 0.000000 6.288813 5.076851 5.089894 4.891788 1.108901 2.182873 2.186532 2.779695 2.796838 3.077640 3.848779 4.259904 4.863388 5.026500 4.217266 7.329978 1.774976 0.000000 6.270192 5.830665 6.501416 5.316287 2.177862 1.107708 2.796604 2.166790 4.225191 3.428381 2.685899 4.598153 4.089461 4.862035 5.239644 7.001664 2.522682 3.090201 0.000000 6.222441 5.037788 6.481178 5.320026 2.175927 1.108028 2.780208 2.168764 4.216536 2.726129 3.394375 4.100264 4.590194 4.864629 5.231186 7.258298 3.088615 2.532683 1.777828 0.000000 8.332747 7.025760 4.078601 2.868682 2.184287 2.810938 1.107185 4.224257 2.175680 4.806716 5.304502 6.190078 6.601269 6.971523 2.793410 9.343884 3.102990 2.544559 3.133967 2.558708 0.000000 8.387292 7.627089 4.092954 2.819544 2.185677 2.807781 1.107082 4.231568 2.174977 5.245773 4.895246 6.543820 6.280692 6.986660 2.780181 9.166950 2.551173 3.103311 2.573309 3.103549 1.767886 0.000000 8.803284 7.546794 2.602773 3.188955 2.818332 4.269082 2.199006 5.269905 1.107655 5.669477 6.192718 6.837903 7.292978 7.571220 2.134207 9.778104 3.144432 2.603007 4.791489 4.446948 2.552518 3.105555 0.000000 8.836224 8.091387 2.640186 3.161096 2.805948 4.256035 2.196017 5.261001 1.108197 6.029903 5.831114 7.141923 6.987587 7.567223 2.132385 9.590766 2.585080 3.135122 4.437497 4.772486 3.104312 2.555934 1.762981 0.000000 4.520238 2.639603 7.848513 7.272715 3.393956 2.776385 4.573927 2.196182 5.588818 1.095336 3.443951 2.152463 3.929422 3.432909 6.863593 5.843070 4.033501 2.909084 3.787359 2.571906 4.447327 5.249048 5.349454 6.017118 0.000000 4.685716 5.310891 8.123397 7.379411 3.574213 2.763993 4.730012 2.176075 5.825599 3.435171 1.096184 3.911109 2.174559 3.426288 7.062138 5.020122 3.203246 4.223566 2.466546 3.709095 5.338048 4.575905 6.278942 5.632684 4.355705 0.000000 2.822762 4.620983 10.182441 9.695747 5.508027 4.737011 6.902441 3.454913 7.866901 3.928878 2.179838 3.452377 1.094514 2.181300 9.240505 2.653208 5.089102 5.778334 4.779698 5.528223 7.461582 6.944313 8.095791 7.605643 5.023907 2.497628 0.000000 2.110959 0.994270 10.960894 10.682926 6.407031 5.766704 7.846026 4.406328 8.702803 3.239703 4.620086 1.953885 3.836422 2.435549 10.124961 3.507314 6.568114 5.914338 6.544711 5.910682 7.940777 8.438426 8.388363 8.842123 3.600952 5.696792 4.553691 0.000000 12.167885 11.019013 0.995954 2.390029 5.810461 7.085711 4.514713 8.362246 3.274609 8.992143 9.140410 10.236757 10.381319 10.876931 1.970711 13.035641 5.987159 5.984570 7.193964 7.176125 4.684046 4.689724 3.524219 3.548655 8.676698 8.924434 11.059490 11.874278 0.000000 2.126542 4.662738 11.731948 11.578396 7.217972 6.673310 8.724482 5.235179 9.485614 5.139575 4.281111 4.085724 2.919444 2.773430 10.955112 1.107059 6.763669 7.179722 6.963076 7.391729 9.276038 8.961405 9.493900 9.168097 6.124248 4.821279 2.446251 4.129932 12.674304 0.000000 2.126814 4.659881 12.384554 11.898887 7.580393 6.683849 9.033941 5.233080 10.033325 5.137553 4.278796 4.084786 2.918727 2.774322 11.443890 1.107078 7.305368 7.650035 6.859681 7.247978 9.449171 9.173957 10.126486 9.853059 6.119720 4.816618 2.442819 4.125092 13.282576 1.810233 0.000000 2.051711 4.527392 13.033727 12.795307 8.365460 7.664078 9.889064 6.149416 10.737435 5.717316 5.414320 4.418706 4.007945 3.340929 12.212585 1.099896 8.089783 8.212006 8.043298 8.190485 10.290826 10.195621 10.658436 10.547630 6.570922 6.115107 3.747998 3.716999 13.976561 1.805578 1.805605 0.000000 C12H16O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,5,7,6,9,11,13,10,8,12,14,15,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OOOO1CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s8;s2s10;s11;s1s12s13;s3s4s9;s1;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s13;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5389447 0.1380515 0.1347945 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= 8256 NPrTT= 42000 LenC2= 6869 LenP2D= 22376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.464037385763 -766.447985299207 0.016052086557 -766.691214798211 -0.243229499004 -766.362552312917 0.328662485294 -766.773433104895 -0.410880791978 -766.805422242749 -0.031989137854 -766.808522039648 -0.003099796899 -766.808657264748 -0.000135225100 -766.808666145013 -0.000008880265 -766.808731024449 -0.000064879437 -766.808730766621 0.000000257828 -766.808731289384 -0.000000522763 -766.808731344792 -0.000000055408 -766.808731371644 -0.000000026852 -766.808731376674 -0.000000005030 -766.808731376761 -0.000000000087 -766.808731376766 -0.000000000005 -766.808731376786 -0.000000000020 -766.808731377 18 7.631251812821e+02 -3.811235703741e+03 1.271598733597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256604. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.77D+02 9.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 8.87D+01 3.24D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 2.99D-01 6.08D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.33D-04 1.43D-03. 62 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 1.22D-08 1.68D-05. 5 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 1.15D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 5.27D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.359 -0.278 128.586 -18.219 1.157 102.509 298.465 -13.763 264.985 -47.380 6.884 187.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455.400S 2018-02-28T14:09:28.000+01:00 -18.80938 -18.80525 -18.78204 -18.76783 -10.03832 -9.96280 -9.96118 -9.96107 -9.91781 -9.90916 -9.90842 -9.89880 -9.89781 -9.89724 -9.89589 -9.89504 -1.01547 -0.98386 -0.95499 -0.93569 -0.77603 -0.73677 -0.70676 -0.67567 -0.67261 -0.64111 -0.59919 -0.55376 -0.55119 -0.53330 -0.51845 -0.48741 -0.46525 -0.44323 -0.44069 -0.43139 -0.42203 -0.41114 -0.40626 -0.39816 -0.39593 -0.38016 -0.36346 -0.35582 -0.35279 -0.34925 -0.33527 -0.33182 -0.30894 -0.30689 -0.30070 -0.29501 -0.29244 -0.28777 -0.28363 -0.27539 -0.26820 -0.23355 -0.20819 -0.17957 -0.05096 -0.02965 -0.01942 0.01870 0.03858 0.07860 0.08238 0.08794 0.09169 0.10028 0.10676 0.12069 0.12616 0.13726 0.14301 0.14806 0.15227 0.15714 0.16055 0.16585 0.16788 0.17896 0.18068 0.18886 0.19776 0.20229 0.20908 0.22291 0.22389 0.23012 0.23500 0.24034 0.26099 0.27391 0.28238 0.28544 0.29297 0.29551 0.30368 0.31170 0.32298 0.32839 0.33692 0.34028 0.35611 0.36223 0.37652 0.38473 0.38714 0.39375 0.40790 0.40993 0.41452 0.41732 0.42546 0.43424 0.44721 0.44924 0.46924 0.48001 0.49872 0.50244 0.51827 0.52894 0.55629 0.57140 0.58458 0.60421 0.61469 0.62809 0.64672 0.65152 0.66261 0.69535 0.71791 0.73696 0.74212 0.76046 0.78282 0.79687 0.80511 0.80858 0.84943 0.85308 0.87356 0.87905 0.92013 0.92326 0.94763 0.97013 0.98177 0.98710 1.00752 1.00933 1.02731 1.03403 1.03757 1.05851 1.08625 1.09989 1.10870 1.12318 1.13012 1.14470 1.17219 1.23034 1.24316 1.26904 1.32896 1.36722 1.42026 1.49315 1.56352 1.67657 1.73494 1.78412 22.29970 22.39765 22.50363 22.52429 22.55388 22.59005 22.62277 22.65139 22.67603 22.68474 22.71558 22.78993 41.45223 41.52156 41.53001 41.54890 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 O O O O 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 -0.326065 -0.438388 -0.417521 -0.231366 -0.374540 -0.566752 -0.358038 0.561633 -0.490279 -0.517542 -0.461266 0.155781 -0.322936 0.192696 0.173193 -0.523829 0.206399 0.210989 0.207078 0.208042 0.216282 0.217778 0.254713 0.252985 0.256023 0.231344 0.235719 0.378748 0.375206 0.225357 0.225797 0.242758 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 O O O O C C C C C C C C C C C C -0.326065 -0.059640 -0.042314 -0.231366 0.042848 -0.151632 0.076022 0.561633 0.017418 -0.261519 -0.229922 0.155781 -0.087217 0.192696 0.173193 0.170084 0.00000 -9.15508487e-01 -9.45675617e-01 8.05010887e-01 2.04359227e+02 -2.78409778e-01 1.28586229e+02 -1.82194747e+01 1.15682460e+00 1.02508886e+02 -7.2235 -3.0880 -0.0008 -0.0005 -0.0005 9.4533 12.6739 19.0603 33.3704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6020 18.9063 33.2907 47.2723 76.1842 93.9166 106.7279 120.4115 150.8714 189.1109 215.4376 221.5728 253.6321 277.6332 318.0835 346.0008 405.6975 443.2271 454.4183 487.7246 497.8628 500.8752 520.0457 581.4040 584.3314 628.1783 639.0598 709.8773 728.6705 731.6775 740.7352 783.8408 797.9535 855.5623 880.2231 896.6191 916.5340 940.1014 996.2237 1015.2470 1026.7607 1066.0436 1070.0282 1089.8279 1116.6781 1116.9424 1129.5111 1145.8158 1156.0311 1192.1011 1222.7847 1226.6491 1233.9782 1257.0181 1264.2321 1281.6127 1285.4691 1301.0178 1315.6075 1345.7073 1372.3551 1400.0298 1436.8976 1437.9822 1461.7722 1464.0314 1465.8940 1471.9974 1476.1949 1486.6029 1497.6362 1597.2454 1631.8678 1669.5284 2963.7821 2967.5054 2978.5053 2986.8763 2995.1190 3009.1512 3028.7591 3041.1251 3052.7682 3062.5141 3125.8055 3129.2888 3148.5785 3159.0044 3511.7524 3512.8864 10.5242 4.6502 5.1451 2.5404 3.5949 2.1323 5.6408 2.1038 3.8997 3.0507 2.4144 1.7891 4.8960 3.2790 4.8704 3.3589 4.6465 3.5423 3.5796 5.6162 1.1118 1.7950 4.1796 4.8408 4.7954 4.4173 1.3133 4.3129 2.8964 1.2669 4.6094 1.3071 1.4370 4.3942 1.5550 1.4782 1.3493 3.2545 8.1075 3.7643 3.3373 1.6009 2.6400 2.6348 1.5967 1.4792 1.5263 1.4586 1.3657 1.4889 1.6406 1.4542 1.3564 1.6386 2.3688 1.2543 1.0607 1.4168 1.6604 1.5424 1.8534 4.8511 1.2167 1.0853 2.5556 1.0509 1.0799 1.0970 1.1715 1.1025 2.8656 7.4918 6.6184 8.2194 1.0326 1.0591 1.0596 1.0614 1.0594 1.0992 1.0995 1.1032 1.1043 1.1034 1.0989 1.0893 1.0919 1.0950 1.0639 1.0645 0.0010 0.0010 0.0034 0.0033 0.0123 0.0111 0.0379 0.0180 0.0523 0.0643 0.0660 0.0518 0.1856 0.1489 0.2903 0.2369 0.4506 0.4100 0.4355 0.7871 0.1624 0.2653 0.6660 0.9641 0.9647 1.0270 0.3160 1.2805 0.9061 0.3996 1.4901 0.4732 0.5391 1.8951 0.7098 0.7002 0.6678 1.6946 4.7408 2.2860 2.0730 1.0719 1.7809 1.8438 1.1731 1.0873 1.1473 1.1283 1.0754 1.2467 1.4453 1.2892 1.2169 1.5255 2.2306 1.2138 1.0326 1.4129 1.6933 1.6457 2.0566 5.6022 1.4801 1.3223 3.2173 1.3272 1.3672 1.4004 1.5041 1.4356 3.7869 11.2610 10.3843 13.4983 5.3441 5.4949 5.5387 5.5789 5.5992 5.8642 5.9428 6.0112 6.0637 6.0972 6.3262 6.2847 6.3775 6.4384 7.7305 7.7396 1.1165 1.1169 0.4567 0.3682 5.2654 0.0896 1.1633 0.0457 1.7566 1.3190 0.0579 0.6204 1.4498 6.1645 1.6499 2.1307 7.4264 34.8230 5.3336 1.7641 139.6724 29.6324 13.1991 1.9782 17.4406 7.2207 128.4789 3.3586 23.4202 9.3181 16.7554 5.6194 35.2303 0.5048 18.1417 1.6300 0.4644 41.5707 55.1370 127.9001 84.7301 8.5670 54.9239 39.1495 21.4248 15.2419 25.1469 2.9853 45.7083 92.8256 66.6386 59.2494 9.0482 64.1990 78.3801 4.5667 1.1489 6.7111 40.9435 10.9538 35.0225 20.0854 20.8082 28.6448 15.4522 14.1894 2.0391 0.3756 47.0681 18.7957 151.7969 40.7348 2.4817 213.6121 66.1366 4.1669 40.6194 9.2090 46.1182 0.4221 1.7980 10.0654 46.1327 71.9745 30.7036 5.1442 9.2075 11.1494 18.7647 76.2087 8 8 8 8 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 0.00 0.06 -0.01 0.02 0.01 -0.15 0.01 -0.37 0.07 -0.01 0.62 -0.11 0.00 -0.09 0.02 0.00 -0.11 0.03 0.00 -0.08 0.02 0.00 -0.07 0.02 0.00 -0.11 0.02 0.01 -0.05 -0.06 -0.01 -0.04 0.10 0.01 -0.01 -0.07 -0.01 0.00 0.09 0.00 0.02 0.01 0.00 0.09 -0.02 -0.02 0.09 0.06 0.01 -0.09 0.03 0.00 -0.09 0.02 -0.02 -0.12 0.05 0.01 -0.13 0.01 0.00 -0.06 0.04 -0.01 -0.07 -0.01 -0.08 -0.17 0.10 0.09 -0.19 -0.04 0.02 -0.07 -0.12 -0.02 -0.05 0.16 -0.02 0.02 0.15 0.02 0.04 -0.14 0.00 -0.18 0.04 -0.03 0.14 0.10 -0.02 0.03 0.10 -0.01 0.12 0.03 -0.01 0.08 -0.04 0.16 0.02 0.15 0.01 0.17 -0.05 -0.01 0.08 -0.03 0.00 -0.08 0.03 0.00 -0.19 0.05 0.00 -0.08 0.02 0.00 -0.12 0.04 0.01 0.03 -0.01 0.08 -0.09 0.11 -0.09 -0.09 -0.05 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