Gaussian 09 GINC-KIMIK2032 CBGUSER 000261703 EM64L-G09RevD.01 8-Mar-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 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,12,10,14,9,8,11,7,13,16,15,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s7;;s12;s4s13s14;s3s13;s13;s16;s17;s18s19;s8;s9;s10;s11;s11;s12;s14;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19344.inp" -scrdir="/scratch/" chk=000261703.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 000261703 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 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 20 5 11 6 11 16 32 15 6 8 9 8 10 12 21 10 22 23 24 25 14 26 15 16 17 15 27 18 19 28 20 29 20 30 31 1.3898 1.4657 1.3884 1.4659 1.3728 0.9918 1.2191 1.4273 1.3746 1.3769 1.4226 1.3994 1.4715 1.0871 1.4129 1.0863 1.0912 1.0979 1.0979 1.3404 1.1 1.4914 1.4067 1.4088 1.4836 1.0933 1.407 1.3937 1.0969 1.3932 1.0851 1.4015 1.0881 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 16 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 1 2 2 24 7 7 14 15 15 16 12 12 15 4 4 13 3 3 13 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 11 32 6 8 8 5 9 9 10 12 12 7 21 21 10 22 22 9 23 23 2 24 25 24 25 25 14 26 26 16 17 17 15 27 27 13 14 14 13 18 18 19 28 28 20 29 29 20 30 30 19 31 31 106.0222 106.0309 112.1924 109.8732 127.8296 122.2972 109.9535 128.0705 121.9758 121.3074 119.5938 119.0975 116.1306 122.4408 121.4265 116.1196 122.291 121.5892 122.1666 119.6844 118.1474 108.1202 107.876 107.8891 107.8671 107.8589 116.947 123.9379 115.5826 120.4777 125.3846 117.3622 117.2368 120.8717 122.5549 116.5731 119.9048 121.6475 118.4269 117.2982 120.4488 122.2521 121.3838 118.2018 120.414 118.7348 120.6486 120.6166 119.9756 120.0186 120.0051 120.4095 119.7342 119.8561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 11 11 6 6 6 32 32 1 1 8 8 1 1 6 6 2 2 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 22 22 7 7 26 26 16 16 17 17 15 15 17 17 15 15 16 16 12 12 27 27 3 3 13 13 13 13 28 28 16 16 29 29 17 17 30 30 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 11 11 11 6 6 11 11 11 16 16 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 2 24 25 5 9 1 24 25 13 18 2 9 2 9 7 21 7 21 10 22 10 22 5 21 5 21 9 23 9 23 14 26 14 26 7 23 7 23 15 27 15 27 4 14 4 14 3 18 3 18 19 28 19 28 4 13 4 13 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 0.0231 179.9809 -0.0485 -116.4552 116.3555 -0.0419 179.7726 0.0557 116.4681 -116.368 177.7308 -1.9399 0.0122 -179.8157 -179.9483 0.2238 179.9008 0.4232 -0.1462 -179.6238 -179.6762 0.2031 0.1183 179.9976 -0.2683 179.2151 -179.8483 -0.365 0.6323 -179.8366 -179.7856 -0.2545 -38.1329 142.3543 142.2777 -37.2351 -0.5364 179.9256 179.5833 0.0453 179.943 -0.266 -0.5669 179.2241 -158.4227 23.2091 20.0576 -158.3105 -0.4525 179.2118 -178.9346 0.7297 -179.6479 0.109 -1.0413 178.7156 14.9823 -166.6794 -164.8207 13.5176 179.5949 -0.34 -0.0591 -179.9939 0.6876 -179.6157 -179.064 0.6327 -0.331 179.8191 179.6039 -0.246 0.0241 179.8738 -179.6726 0.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 10440 NPrTT= 54412 LenC2= 8692 LenP2D= 28119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00188 0.00759 0.00995 0.01118 0.01689 0.01741 0.01830 0.01853 0.01951 0.01993 0.02002 0.02024 0.02036 0.02046 0.02063 0.02077 0.02088 0.02105 0.02121 0.02130 0.02143 0.02187 0.02237 0.02306 0.02498 0.03577 0.07349 0.09688 0.11540 0.11812 0.14569 0.15207 0.15734 0.15984 0.16000 0.16001 0.16002 0.16005 0.16039 0.16120 0.19751 0.21597 0.21994 0.22097 0.22423 0.23359 0.23435 0.24172 0.24519 0.24703 0.24954 0.25009 0.25347 0.26137 0.30385 0.32890 0.33501 0.33866 0.33916 0.33922 0.34045 0.34594 0.34667 0.34687 0.34961 0.35061 0.35199 0.35275 0.35420 0.35918 0.37372 0.38506 0.40465 0.40738 0.41291 0.42364 0.43845 0.44863 0.44980 0.45760 0.46330 0.46873 0.48194 0.49170 0.49758 0.49923 0.54166 0.56876 0.80406 RFO step: Lambda=-3.95430139D-06. 1 2 3 0.00184573 0.00000193 0.00000000 0.00000377 0.00000350 0.00000350 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.68014 2.80654 2.66766 2.81729 2.66421 1.87040 2.41965 2.67562 2.62439 2.64010 2.71529 2.69652 2.76572 2.06428 2.67856 2.06432 2.07016 2.08573 2.08431 2.59513 2.07862 2.86256 2.69915 2.69329 2.79897 2.06163 2.68030 2.65487 2.06955 2.65988 2.07635 2.67538 2.06818 2.07004 1.84670 1.84394 1.92388 1.92270 2.22349 2.13699 1.93141 2.22843 2.12333 2.08345 2.13551 2.06423 2.04901 2.11309 2.12108 2.03532 2.12049 2.12738 2.13827 2.06888 2.07604 1.87950 1.90562 1.90531 1.89865 1.89902 1.97348 2.21880 2.03481 2.02957 2.22682 2.01800 2.03836 2.09803 2.13587 2.04928 2.06536 2.10701 2.11079 2.09896 2.07406 2.11016 2.14205 2.02288 2.11825 2.10524 2.08539 2.09255 2.08247 2.09967 2.10105 2.08808 2.08957 2.10553 -0.01980 3.12669 0.03009 -2.02866 2.08910 0.01756 -3.12921 -0.02927 2.03397 -2.09233 3.13643 -0.00143 0.00140 -3.13538 3.13838 0.00160 3.13612 -0.00344 -0.00002 -3.13959 -3.13758 0.00407 -0.00168 3.13998 -0.00132 3.13823 3.13991 -0.00372 0.00121 -3.14100 -3.14003 0.00093 -0.01085 3.13134 3.13038 -0.01061 0.00030 -3.14067 -3.14136 0.00086 -3.14079 0.00119 0.00019 -3.14101 -3.10639 0.04160 0.03424 -3.10096 0.00486 -3.14055 -3.13575 0.00203 3.14038 -0.00191 -0.00207 3.13882 0.00730 -3.14084 -3.13466 0.00038 3.13728 -0.00408 -0.00056 3.14127 0.00060 -3.14060 -3.14026 0.00173 -0.00100 3.14085 3.14036 -0.00098 0.00098 -3.14087 -3.14101 0.00033 -0.00007 0.00002 -0.00011 -0.00001 -0.00002 -0.00004 -0.00011 0.00005 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00029 -0.00028 -0.00006 0.00005 0.00012 -0.00001 0.00009 -0.00001 0.00011 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00056 0.00037 0.00020 0.00006 0.00001 -0.00007 0.00019 0.00038 -0.00057 -0.00047 0.00046 0.00001 -0.00015 0.00014 0.00001 -0.00009 0.00003 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00020 -0.00012 0.00028 0.00018 0.00004 0.00006 -0.00023 -0.00017 -0.00001 -0.00012 0.00007 -0.00026 0.00042 -0.00007 0.00008 0.00002 -0.00003 0.00001 0.00009 -0.00002 -0.00009 -0.00006 -0.00024 -0.00016 0.00008 -0.00002 -0.00004 0.00005 0.00002 -0.00002 0.00007 0.00000 -0.00002 -0.00003 -0.00024 -0.00032 -0.00020 0.00016 -0.00012 -0.00004 0.00011 -0.00018 0.00007 0.00011 -0.00035 0.00024 -0.00007 0.00027 -0.00020 0.00002 0.00010 -0.00012 -0.00010 0.00034 -0.00023 0.00038 -0.00005 0.00002 -0.00005 0.00000 -0.00027 -0.00008 0.00011 -0.00002 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2.08347 2.13532 2.06439 2.04905 2.11313 2.12101 2.03540 2.12048 2.12730 2.13820 2.06893 2.07605 1.87953 1.90563 1.90531 1.89869 1.89906 1.97336 2.21887 2.03495 2.02936 2.22632 2.01807 2.03879 2.09802 2.13594 2.04923 2.06525 2.10763 2.11029 2.09828 2.07478 2.11012 2.14165 2.02359 2.11795 2.10501 2.08550 2.09268 2.08252 2.09962 2.10104 2.08827 2.08947 2.10544 -0.01931 3.12702 0.02940 -2.02941 2.08849 0.01722 -3.12925 -0.02863 2.03465 -2.09174 3.13307 -0.00478 0.00131 -3.13575 3.13844 0.00138 3.13632 -0.00346 -0.00001 -3.13978 -3.13766 0.00395 -0.00142 3.14018 -0.00119 3.13857 3.14050 -0.00292 0.00113 -3.14109 -3.14056 0.00041 -0.00973 3.13220 3.13196 -0.00929 0.00018 -3.14078 -3.14142 0.00080 -3.14117 0.00091 0.00009 -3.14103 -3.10299 0.04407 0.03640 -3.09972 0.00347 3.14124 -3.13590 0.00188 3.14132 -0.00136 -0.00223 3.13827 0.00496 3.14094 -3.13709 -0.00111 3.13746 -0.00380 -0.00036 3.14156 0.00102 -3.14036 -3.13943 0.00238 -0.00093 3.14093 3.14034 -0.00099 0.00061 -3.14125 -3.14119 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000103 0.007496 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963931e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 20 5 11 6 11 16 32 15 6 8 9 8 10 12 21 10 22 23 24 25 14 26 15 16 17 15 27 18 19 28 20 29 20 30 31 1.4183 1.4852 1.4117 1.4908 1.4098 0.9898 1.2804 1.4159 1.3888 1.3971 1.4369 1.4269 1.4636 1.0924 1.4174 1.0924 1.0955 1.1037 1.103 1.3733 1.1 1.5148 1.4283 1.4252 1.4812 1.091 1.4184 1.4049 1.0952 1.4075 1.0988 1.4158 1.0944 1.0954 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 6 16 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 1 2 2 24 7 7 14 15 15 16 12 12 15 4 4 13 3 3 13 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 11 32 6 8 8 5 9 9 10 12 12 7 21 21 10 22 22 9 23 23 2 24 25 24 25 25 14 26 26 16 17 17 15 27 27 13 14 14 13 18 18 19 28 28 20 29 29 20 30 30 19 31 31 105.8081 105.6499 110.2301 110.1625 127.3966 122.4404 110.6615 127.6798 121.658 119.373 122.3556 118.2714 117.3997 121.0712 121.5289 116.615 121.4949 121.8901 122.5139 118.538 118.9481 107.6874 109.1841 109.166 108.7848 108.8056 113.0718 127.128 116.586 116.286 127.5875 115.6229 116.7897 120.2083 122.3764 117.4153 118.3366 120.7231 120.9393 120.2616 118.8348 120.9032 122.7305 115.9026 121.3669 120.6216 119.4842 119.8943 119.3165 120.302 120.3815 119.6383 119.7235 120.6381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 11 11 5 5 5 11 11 6 6 6 32 32 1 1 8 8 1 1 6 6 2 2 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 22 22 7 7 26 26 16 16 17 17 15 15 17 17 15 15 16 16 12 12 27 27 3 3 13 13 13 13 28 28 16 16 29 29 17 17 30 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 11 11 11 6 6 11 11 11 16 16 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 2 24 25 5 9 1 24 25 13 18 2 9 2 9 7 21 7 21 10 22 10 22 5 21 5 21 9 23 9 23 14 26 14 26 7 23 7 23 15 27 15 27 4 14 4 14 3 18 3 18 19 28 19 28 4 13 4 13 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 -1.1344 179.1464 1.7241 -116.2335 119.6966 1.0061 -179.2905 -1.6769 116.5381 -119.8817 179.7042 -0.082 0.0801 -179.6441 179.8159 0.0917 179.6864 -0.1974 -0.0013 -179.8851 -179.7703 0.2334 -0.0963 179.9073 -0.0757 179.8075 179.9036 -0.2132 0.0695 -179.9663 -179.9107 0.0536 -0.6219 179.4128 179.3576 -0.6077 0.017 -179.947 -179.9867 0.0493 -179.9543 0.068 0.0111 -179.9666 -177.9828 2.3837 1.9615 -177.672 0.2782 180.0599 -179.6655 0.1162 179.9308 -0.1093 -0.1187 179.8413 0.4183 180.0432 -179.6028 0.022 179.7528 -0.2339 -0.0319 179.9813 0.0342 -179.9429 -179.9236 0.0993 -0.0571 179.9574 179.9296 -0.0559 0.0562 -179.9585 -179.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,12,10,14,9,8,11,7,13,16,15,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s7;;s12;s4s13s14;s3s13;s13;s16;s17;s18s19;s8;s9;s10;s11;s11;s12;s14;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373548 0.000000 5.914911 7.691098 0.000000 7.655900 8.428936 4.073352 0.000000 1.389804 2.305942 5.407078 6.500324 0.000000 2.305941 1.388411 6.616455 7.053172 1.427293 0.000000 3.712503 4.136401 4.529232 4.294965 2.373956 2.764630 0.000000 2.482800 3.609987 4.197252 5.187045 1.374563 2.454205 1.422604 0.000000 3.610690 2.486232 6.858488 6.481288 2.452471 1.376940 2.461686 2.890921 0.000000 4.128522 3.705275 5.897812 5.082924 2.755422 2.367556 1.399383 2.459877 1.412923 0.000000 1.465707 1.465926 7.341212 8.780513 2.281302 2.280515 4.594659 3.630171 3.632681 4.586803 0.000000 4.975249 5.607507 3.837298 2.827709 3.729192 4.235595 1.471549 2.501386 3.792171 2.475188 5.998518 0.000000 7.564291 8.887563 2.373795 2.350169 6.705973 7.620729 5.029665 5.360418 7.431194 6.180190 8.882127 3.779260 0.000000 5.421489 6.436892 2.700473 2.363317 4.358538 5.123296 2.482891 3.023836 4.877328 3.646314 6.610863 1.340444 2.555739 0.000000 6.865083 7.893070 2.899956 1.219105 5.821321 6.559305 3.842760 4.469872 6.198916 4.874667 8.080233 2.457380 1.491368 1.483600 0.000000 7.189673 8.822643 1.372808 3.629921 6.563116 7.668750 5.332568 5.285787 7.731017 6.625724 8.587059 4.340250 1.406744 3.056224 2.575426 0.000000 8.952973 10.198075 3.647084 2.782518 8.060034 8.906197 6.261340 6.715619 8.608672 7.304177 10.250739 4.925311 1.408810 3.794238 2.477958 2.403690 0.000000 8.269080 10.035710 2.412860 4.796092 7.777316 8.941188 6.705014 6.556290 9.075065 8.005134 9.687855 5.745491 2.463942 4.450624 3.861999 1.406989 2.803092 0.000000 9.841633 11.260749 4.151771 4.167418 9.073459 10.017669 7.455961 7.751261 9.824801 8.564298 11.189141 6.186917 2.443822 4.973773 3.778176 2.779198 1.393725 2.425310 0.000000 9.534632 11.184469 3.670341 4.997109 8.946065 10.030110 7.643256 7.679528 10.029395 8.868960 10.932418 6.527872 2.827685 5.235472 4.316859 2.409479 2.420449 1.393247 1.401508 0.000000 2.815900 4.467392 3.297323 5.050084 2.162050 3.451290 2.195086 1.087127 3.978019 3.447897 4.186812 2.738872 4.803490 2.818527 4.163692 4.503691 6.203534 5.700689 7.118708 6.902027 0.000000 4.467488 2.818839 7.899275 7.208650 3.448754 2.162006 3.447932 3.977247 1.086332 2.187353 4.189073 4.662123 8.334399 5.795653 7.046058 8.719081 9.449098 10.071834 10.700167 10.977500 5.064342 0.000000 5.218651 4.618340 6.404028 4.835390 3.846521 3.354654 2.159013 3.443463 2.154447 1.091180 5.617811 2.676781 6.286440 3.888925 4.878477 6.944551 7.261389 8.334719 8.586542 9.057888 4.344373 2.496997 0.000000 2.083613 2.083689 7.709402 9.357511 2.983222 2.982411 5.247686 4.267113 4.270774 5.241521 1.097851 6.625495 9.304796 7.113806 8.591752 8.943433 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11.431841 4.716857 4.639831 0.000000 8.824946 10.777649 2.653758 5.864690 8.456558 9.701820 7.497124 7.245827 9.928768 8.889189 10.307228 6.605542 3.465824 5.237667 4.814400 2.180152 3.898449 1.098758 3.437503 2.174870 6.292199 10.972125 9.267089 10.732896 10.758840 7.230134 4.645909 4.993034 0.000000 11.250665 12.598562 5.334054 4.756446 10.387980 11.267680 8.519800 9.001532 10.940033 9.590219 12.615858 7.135567 3.469359 6.017011 4.661307 3.924546 2.173268 3.435432 1.094434 2.183900 8.431006 11.780067 9.462712 13.140475 13.198098 7.108604 6.239241 2.527168 4.346008 0.000000 10.928130 12.667182 4.603587 6.103425 10.352039 11.464314 8.950464 9.032916 11.444198 10.231504 12.386165 7.774637 3.964294 6.445471 5.472621 3.444213 3.432712 2.170271 2.187454 1.095418 8.217956 12.412418 10.369922 12.846603 12.891122 8.094369 6.226946 4.356532 2.498294 2.527509 0.000000 6.596695 8.609943 0.989771 5.300972 6.304677 7.604327 5.662804 5.175840 7.978167 7.088477 8.080959 5.071300 3.284245 3.817849 4.040420 1.983014 4.413305 2.456274 4.659409 3.859611 4.158736 9.052588 7.640435 8.517918 8.525302 5.922546 2.921132 5.368746 2.239598 5.735835 4.553384 0.000000 0.9391706 0.1252642 0.1106179 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= 216 216 216 216 216 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 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= 10440 NPrTT= 54412 LenC2= 8545 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.277204486035 -916.280431229088 -0.003226743053 -916.480564044253 -0.200132815165 -916.530884353954 -0.050320309701 -916.573182573017 -0.042298219063 -916.577837220556 -0.004654647539 -916.578466329361 -0.000629108805 -916.578547635448 -0.000081306087 -916.578559082608 -0.000011447160 -916.578553779793 0.000005302815 -916.578553545224 0.000000234569 -916.578554114342 -0.000000569118 -916.578554222933 -0.000000108591 -916.578554249519 -0.000000026586 -916.578554250402 -0.000000000883 -916.578554250461 -0.000000000059 -916.578554250501 -0.000000000040 -916.578554251 17 9.132459108254e+02 -4.883310940162e+03 1.682139134207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59253811e-01 1.88240012e+00 -3.80022366e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004804142 0.013250134 -0.008081953 0.015982145 -0.002708768 0.003401946 0.020591864 0.016915882 -0.014929875 -0.012338405 -0.078086599 0.008224731 0.009510831 -0.011370726 0.008507229 -0.014416236 0.008553903 -0.006040905 -0.016436667 -0.001469991 -0.002984682 -0.004029273 0.001522386 0.001714443 -0.000276688 -0.007985954 0.004770915 0.008183932 -0.011217864 0.002834018 0.004473737 0.005081505 -0.002298620 0.024079705 -0.013465745 -0.001104892 -0.005671623 -0.002998703 0.003788504 -0.019174373 0.013301924 0.003666329 0.015500251 0.064791827 -0.008151649 -0.005215961 0.002860822 0.002475172 -0.001646462 -0.009876132 0.004011282 0.001879914 -0.002618536 0.000536729 -0.008844546 -0.004801541 0.003863022 -0.011499196 0.006808242 0.000140604 -0.002571766 0.001327169 -0.001878239 0.003501125 -0.001656509 0.001517680 -0.002146178 -0.002301737 0.000613015 0.005306749 0.004963973 -0.002823016 0.005191113 0.005767585 -0.001362747 -0.004311948 0.000318801 0.002764181 0.003497982 -0.001815856 -0.001056880 0.001886280 0.000960845 -0.000969400 0.000885371 0.007553322 -0.003593276 -0.003917859 -0.001327366 0.001855376 -0.002442013 0.001924064 -0.000195471 -0.000727659 -0.002200359 0.000786428 0.078086599 0.012788907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.595912347894 -916.596283476146 -0.000371128252 -916.596283798590 -0.000000322444 -916.596283234549 0.000000564040 -916.596303231057 -0.000019996508 -916.596303078531 0.000000152526 -916.596303440470 -0.000000361939 -916.596303537855 -0.000000097385 -916.596303590636 -0.000000052781 -916.596303591308 -0.000000000672 -916.596303591449 -0.000000000141 -916.596303591505 -0.000000000055 -916.596303592 12 9.122407755747e+02 -4.831629786545e+03 1.656905009641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824583 -18.820782 -18.809465 -18.731773 -10.028146 -9.985960 -9.983587 -9.981292 -9.975584 -9.929042 -9.925449 -9.922573 -9.922269 -9.921440 -9.920708 -9.920043 -9.914397 -9.908838 -9.908485 -9.894763 -1.040508 -0.986855 -0.957463 -0.925170 -0.800500 -0.784102 -0.733022 -0.702215 -0.699119 -0.682533 -0.678053 -0.634406 -0.596674 -0.576746 -0.574214 -0.568335 -0.533525 -0.504680 -0.487433 -0.481225 -0.471981 -0.470240 -0.453439 -0.437526 -0.425780 -0.414050 -0.408799 -0.401318 -0.386951 -0.376344 -0.371444 -0.370215 -0.358412 -0.352337 -0.348065 -0.336069 -0.328911 -0.326849 -0.320508 -0.319945 -0.316048 -0.305353 -0.298669 -0.293234 -0.248846 -0.232334 -0.219458 -0.210723 -0.192163 -0.188899 -0.107101 -0.056985 -0.043623 -0.037450 -0.006560 0.015783 0.019233 0.041283 0.042773 0.061920 0.080400 0.092147 0.103468 0.115756 0.117810 0.118901 0.127953 0.132811 0.134853 0.149301 0.157809 0.167192 0.169336 0.180487 0.189780 0.199134 0.204331 0.213205 0.223876 0.224052 0.233938 0.237461 0.243670 0.247955 0.258561 0.259852 0.273110 0.273330 0.278741 0.285537 0.296666 0.299183 0.306776 0.311679 0.312238 0.325961 0.331740 0.336986 0.337988 0.350387 0.357813 0.358827 0.363416 0.369475 0.370017 0.378428 0.379673 0.393722 0.394460 0.396054 0.405682 0.408949 0.411643 0.420247 0.427296 0.430024 0.442264 0.443525 0.465981 0.467866 0.489457 0.493356 0.503636 0.509446 0.515736 0.523593 0.532150 0.553685 0.572701 0.575049 0.590093 0.609115 0.611117 0.632549 0.649175 0.661590 0.670238 0.703812 0.705342 0.708337 0.729937 0.741041 0.743430 0.772354 0.790759 0.801908 0.809540 0.819415 0.828053 0.835552 0.856532 0.883819 0.916294 0.925340 0.938724 0.946971 0.959609 0.972296 0.978252 0.992729 1.015371 1.029855 1.045052 1.065908 1.082634 1.104886 1.110096 1.140113 1.149539 1.156122 1.178290 1.204895 1.208648 1.233718 1.290121 1.302902 1.391817 1.430827 1.450550 1.548370 1.689465 1.727058 1.740547 1.744321 22.237092 22.378584 22.444129 22.489566 22.512433 22.547430 22.564594 22.568684 22.602528 22.653205 22.660269 22.699940 22.717838 22.754512 22.769097 22.796304 41.508140 41.518205 41.530145 41.567083 29.116304 29.116372 29.116792 29.117481 15.959623 15.956360 15.953837 15.953465 15.955938 15.955140 15.954710 15.953657 15.955817 15.953508 15.954431 15.955101 15.953670 15.954678 15.954968 15.952220 2.310231 2.576359 2.816953 2.581017 1.562932 1.568500 1.657077 1.695332 1.682975 1.686879 1.743781 1.747552 1.729286 1.586877 1.694135 1.705781 1.654314 1.482576 1.536462 1.626326 1.209532 1.430527 1.480032 1.432613 1.492932 1.469032 1.355357 1.503604 1.313335 1.246578 1.681313 1.125288 1.720728 1.665509 1.981572 1.495169 2.340370 2.197249 1.685778 1.573002 1.530346 1.358152 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2.936520 2.873852 2.826365 2.781182 2.860358 2.914496 2.924484 2.898576 2.944497 2.852184 2.564506 2.856721 2.942359 2.983242 2.658103 2.965914 2.850572 2.767198 2.923251 2.763239 2.880669 2.747642 2.786966 2.882912 2.889368 2.898957 2.988296 5.144423 5.219203 5.409505 5.254609 57.411297 57.407201 57.393317 57.406669 57.409928 57.405815 57.405169 57.403387 57.401502 57.397954 57.395794 57.396316 57.395872 57.390477 57.381324 57.390361 105.845175 105.844500 105.839134 105.844506 9.122407755747D+02 PT3478.200S Thu Mar 8 10:28:37 2018 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 C C C C H H H H H H H H H H H H -0.253399 -0.244708 -0.453261 -0.203044 0.191076 0.165310 0.457377 -0.507439 -0.338855 -0.407697 -0.219279 -0.298398 0.147904 -0.240635 0.067905 0.217235 -0.338622 -0.426207 -0.258654 -0.195408 0.282025 0.257051 0.249512 0.239463 0.240086 0.263390 0.269334 0.277643 0.226405 0.236688 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.95390 0.90865 0.97806 1.13130 1.29730 0.19266 0.36170 0.45151 1.13242 0.85925 0.95510 0.90846 1.10499 1.02272 1.27683 0.33857 0.22573 0.43103 1.13230 0.85945 0.94559 0.90385 1.13930 1.05811 1.26002 0.40597 0.28288 0.48302 1.13253 0.85918 0.97293 0.86909 1.33352 1.03919 0.99313 0.46909 0.24350 0.35043 1.17438 0.81387 0.77095 0.32570 0.96011 0.76799 0.83492 -0.06411 0.03649 0.18467 1.17440 0.81392 0.77456 0.32528 0.76048 0.94301 0.85405 0.03097 -0.01144 0.16833 1.17436 0.81395 0.75514 0.42650 0.91694 0.88624 0.79933 -0.13412 -0.32161 0.13634 1.17429 0.81401 0.74368 0.57786 0.91376 0.91464 0.81167 0.14144 0.17692 0.22518 1.17432 0.81413 0.74572 0.54883 0.93712 0.89227 0.80785 0.09982 0.10116 0.22050 1.17439 0.81405 0.75203 0.56439 0.90696 0.91492 0.78252 0.08718 0.16792 0.23961 1.17462 0.81398 0.77802 0.62094 0.73162 0.76385 0.99603 0.05540 0.07443 0.19433 1.17443 0.81386 0.75879 0.57527 0.91910 0.93408 0.73636 -0.01112 0.18400 0.21146 1.17433 0.81382 0.74804 0.49349 0.91561 0.87480 0.81967 -0.04461 -0.12243 0.18209 1.17435 0.81386 0.75009 0.57817 0.89933 0.93759 0.78853 0.00733 0.14098 0.24184 1.17459 0.81372 0.78493 0.39003 0.93090 0.83184 0.71203 0.02969 0.05831 0.16879 1.17448 0.81381 0.77194 0.37542 0.81746 0.88940 0.80805 -0.00119 -0.02838 0.15584 1.17441 0.81398 0.75672 0.56059 0.90946 0.93306 0.75690 0.01208 0.19109 0.21197 1.17432 0.81411 0.74473 0.53529 0.90226 0.90483 0.82950 0.05175 0.18459 0.26493 1.17437 0.81415 0.75032 0.53846 0.93460 0.89002 0.79395 0.11531 0.03224 0.21732 1.17444 0.81412 0.75970 0.52144 0.93071 0.89727 0.76584 0.10146 0.04419 0.19503 0.51099 0.22869 0.51056 0.23438 0.51426 0.24137 0.51406 0.24547 0.51410 0.24433 0.50958 0.21766 0.51069 0.19889 0.50759 0.20499 0.51303 0.27415 0.51519 0.25091 0.51533 0.25296 0.48106 0.15462 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 C C C C H H H H H H H H H H H H -0.266747 -0.255073 -0.470474 -0.262586 0.195037 0.166455 0.546918 -0.493457 -0.341706 -0.403971 -0.203226 -0.296239 0.145168 -0.332070 0.105169 0.223174 -0.320251 -0.406305 -0.260754 -0.204194 0.260312 0.255068 0.244366 0.240471 0.241571 0.272761 0.290413 0.287415 0.212823 0.233900 0.231713 0.364322 0.00000 3.51741390e-01 1.75927080e+00 -6.82395595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8940 4.4716 -1.7345 4.8788 -86.7016 -106.1420 -118.5586 -8.6509 1.1576 -4.8064 17.0992 -2.3413 -14.7579 -8.6509 1.1576 -4.8064 -50.8782 21.2314 -35.4994 11.4283 78.0285 -29.0473 15.2734 1.7003 -21.4402 -3.4349 -9098.7420 -1200.0933 -372.8673 225.2752 164.2259 -139.5190 193.2772 359.8075 226.0126 -1634.6887 -1798.7390 -274.7763 -85.0141 189.9933 20.5771 0 -916.5963036 8.294E-9 6.197E-5 12.7128266,-1.7406984,-10.9721282,-6.4317664,0.8606488,-3.5734739 C01 [X(C16H12O4)] 0.3517414 1.7592708 -0.6823956 @ -0.000045482 -0.000052277 0.000025929 -0.000116385 -0.000022897 0.000015562 0.000164865 -0.000208028 0.000150122 -0.000072826 0.000093132 -0.000071741 0.000000695 0.000103926 -0.000044315 0.000174024 0.000015657 -0.000034570 -0.000003714 0.000015218 0.000028781 -0.000004349 -0.000046308 -0.000001695 -0.000035766 0.000012828 0.000011771 0.000035053 -0.000032146 -0.000019271 0.000020336 -0.000027048 0.000017209 0.000024896 0.000068248 -0.000010951 0.000012937 0.000069076 -0.000007399 -0.000059932 0.000074770 -0.000100581 -0.000057971 -0.000157652 0.000119571 -0.000014830 0.000107474 -0.000081492 0.000196523 -0.000105081 0.000020203 -0.000001367 0.000003758 0.000012425 -0.000067715 0.000064035 -0.000026871 -0.000033648 -0.000064732 0.000029962 -0.000009268 0.000021919 0.000017373 0.000004652 -0.000011453 0.000005946 -0.000004591 -0.000001884 0.000006458 0.000004254 0.000006290 0.000001984 0.000003900 0.000015085 0.000004393 -0.000028328 0.000015685 0.000014144 -0.000038470 0.000105883 -0.000063344 -0.000064995 0.000001300 -0.000012425 0.000015275 0.000000678 -0.000007793 -0.000007640 -0.000010582 0.000010393 -0.000008878 -0.000009924 -0.000004417 0.000018744 -0.000044951 -0.000005362 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,12,10,14,9,8,11,7,13,16,15,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s7;;s12;s4s13s14;s3s13;s13;s16;s17;s18s19;s8;s9;s10;s11;s11;s12;s14;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000261703 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,12,10,14,9,8,11,7,13,16,15,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s7;;s12;s4s13s14;s3s13;s13;s16;s17;s18s19;s8;s9;s10;s11;s11;s12;s14;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20126.inp" -scrdir="/scratch/" chk=000261703-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 000261703 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 12 12 12 12 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 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 0 0 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 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| 0.000260 0.000074 0.104552 0.030113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.8877214769 224 528 224 70 70 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,12,10,14,9,8,11,7,13,16,15,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s7;;s12;s4s13s14;s3s13;s13;s16;s17;s18s19;s8;s9;s10;s11;s11;s12;s14;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402856 0.000000 6.328892 8.162378 0.000000 7.766781 8.491254 4.331884 0.000000 1.418271 2.325513 5.837069 6.572073 0.000000 2.323901 1.411667 7.054862 7.086195 1.415876 0.000000 3.774604 4.207656 4.888612 4.287204 2.414516 2.810675 0.000000 2.516468 3.644806 4.597208 5.257928 1.388767 2.458239 1.436869 0.000000 3.648573 2.521046 7.288303 6.464419 2.456206 1.397084 2.493909 2.894149 0.000000 4.179253 3.750542 6.301017 5.055686 2.775897 2.394840 1.426939 2.472263 1.417435 0.000000 1.485154 1.490846 7.793325 8.886829 2.316199 2.313197 4.676409 3.677125 3.684432 4.650164 0.000000 5.048481 5.671209 4.162050 2.827588 3.777911 4.272623 1.463554 2.541151 3.804934 2.481227 6.082505 0.000000 7.800620 9.146140 2.461177 2.403201 6.920427 7.835888 5.146050 5.534931 7.619883 6.337992 9.150955 3.858548 0.000000 5.501081 6.590780 2.865617 2.402312 4.445021 5.251145 2.540511 3.063769 5.023443 3.786948 6.739885 1.373281 2.606817 0.000000 6.979307 8.022370 3.062858 1.280425 5.918039 6.656786 3.872822 4.541559 6.279968 4.942120 8.218563 2.475185 1.514803 1.481151 0.000000 7.564332 9.227163 1.409841 3.750145 6.916939 8.022314 5.567682 5.589843 8.052807 6.904901 8.999661 4.522598 1.428328 3.150989 2.640883 0.000000 9.198800 10.449443 3.732959 2.743759 8.268439 9.106943 6.348521 6.879757 8.768066 7.423931 10.526317 4.963445 1.425230 3.859421 2.488606 2.430318 0.000000 8.761959 10.545154 2.434789 4.874897 8.222818 9.379105 6.978453 6.929787 9.458172 8.322428 10.223992 5.936489 2.476447 4.566586 3.915965 1.418356 2.799701 0.000000 10.207139 11.627070 4.239620 4.146542 9.387293 10.319149 7.613074 8.006244 10.069212 8.752716 11.589929 6.275771 2.483998 5.081541 3.815193 2.830148 1.404895 2.440583 0.000000 10.009609 11.669464 3.729618 5.038752 9.365684 10.440434 7.885574 8.026628 10.379007 9.151010 11.451022 6.687979 2.868920 5.368184 4.377543 2.454936 2.434302 1.407546 1.415751 0.000000 2.820383 4.489453 3.674367 5.183202 2.165147 3.448850 2.213469 1.092373 3.986392 3.473070 4.209799 2.807996 4.981379 2.805223 4.247870 4.801828 6.384645 6.074013 7.391090 7.256019 0.000000 4.500346 2.836746 8.341873 7.181949 3.451701 2.177100 3.488019 3.986509 1.092391 2.199647 4.229098 4.680597 8.535489 5.968639 7.139537 9.052722 9.617581 10.465464 10.951619 11.336745 5.078701 0.000000 5.273974 4.670849 6.777242 4.759516 3.871247 3.390708 2.174819 3.457392 2.170793 1.095482 5.687671 2.663606 6.411605 4.036399 4.928019 7.181930 7.336910 8.592187 8.715357 9.276091 4.373258 2.524960 0.000000 2.121597 2.121452 8.279580 9.497082 3.032842 3.027997 5.340592 4.327980 4.333264 5.314303 1.103720 6.720839 9.700561 7.338661 8.808967 9.503297 11.075924 10.691603 12.110628 11.933436 4.787226 4.803609 6.330713 0.000000 2.120802 2.121155 8.294879 9.539818 3.057019 3.051645 5.376190 4.358235 4.362059 5.348996 1.102967 6.759177 9.742585 7.379036 8.850519 9.535061 11.127350 10.725446 12.162663 11.977527 4.813894 4.828720 6.366881 1.840888 0.000000 5.950758 6.242344 4.966360 2.435346 4.603754 4.832150 2.189256 3.500450 4.062887 2.645854 6.850152 1.099958 4.132195 2.105639 2.622146 5.070668 4.985884 6.442771 6.370789 6.999106 3.890578 4.746895 2.354774 7.493310 7.530835 0.000000 5.018632 6.472196 2.060001 3.352380 4.189851 5.238224 2.851459 2.827576 5.300754 4.250839 6.378972 2.163477 2.782019 1.090969 2.207273 2.788358 4.185537 4.170556 5.212699 5.204897 2.200140 6.330721 4.727890 6.939972 6.979889 3.100797 0.000000 9.553741 10.576769 4.597917 2.295047 8.502880 9.194165 6.387195 7.127675 8.692123 7.299448 10.804278 4.936845 2.143443 4.066082 2.586879 3.405529 1.095160 3.894372 2.185136 3.438878 6.787896 9.453805 7.052433 11.375213 11.431841 4.716857 4.639831 0.000000 8.824946 10.777649 2.653758 5.864689 8.456558 9.701820 7.497124 7.245827 9.928768 8.889188 10.307227 6.605541 3.465823 5.237666 4.814400 2.180152 3.898449 1.098758 3.437503 2.174871 6.292199 10.972124 9.267089 10.732896 10.758840 7.230133 4.645908 4.993034 0.000000 11.250665 12.598562 5.334054 4.756446 10.387981 11.267681 8.519800 9.001533 10.940034 9.590219 12.615858 7.135567 3.469359 6.017011 4.661308 3.924547 2.173269 3.435432 1.094435 2.183901 8.431007 11.780067 9.462713 13.140476 13.198098 7.108604 6.239240 2.527167 4.346008 0.000000 10.928130 12.667182 4.603587 6.103424 10.352039 11.464313 8.950464 9.032917 11.444198 10.231503 12.386165 7.774636 3.964293 6.445470 5.472620 3.444213 3.432711 2.170271 2.187454 1.095419 8.217956 12.412418 10.369923 12.846604 12.891122 8.094368 6.226945 4.356531 2.498294 2.527509 0.000000 6.596695 8.609943 0.989770 5.300972 6.304678 7.604327 5.662805 5.175840 7.978168 7.088477 8.080959 5.071300 3.284244 3.817849 4.040420 1.983014 4.413305 2.456274 4.659409 3.859611 4.158736 9.052587 7.640436 8.517919 8.525302 5.922546 2.921132 5.368746 2.239597 5.735836 4.553384 0.000000 C16H12O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,12,10,14,9,8,11,7,13,16,15,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s7;;s12;s4s13s14;s3s13;s13;s16;s17;s18s19;s8;s9;s10;s11;s11;s12;s14;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9391707 0.1252642 0.1106179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8545 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.304911199562 -915.813235636587 0.491675562976 -916.271856323325 -0.458620686738 -916.548600877322 -0.276744553998 -916.564922611857 -0.016321734534 -916.595034403828 -0.030111791972 -916.596329678693 -0.001295274865 -916.596420127239 -0.000090448546 -916.596437966002 -0.000017838763 -916.596439869983 -0.000001903982 -916.596442794393 -0.000002924409 -916.596360887419 0.000081906974 -916.596360759821 0.000000127598 -916.596361128216 -0.000000368394 -916.596361226646 -0.000000098431 -916.596361266496 -0.000000039850 -916.596361267866 -0.000000001370 -916.596361267995 -0.000000000129 -916.596361267988 0.000000000007 -916.596361268 19 9.122403481097e+02 -4.831628681412e+03 1.656904250557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237513. 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= 25200 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= 1.09D-14 1.01D-09 XBig12= 1.61D+03 3.37D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 4.29D+02 5.49D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.74D+00 1.32D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.46D-03 3.21D-03. 83 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 3.31D-07 4.87D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 2.28D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 2.60D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.767 4.236 200.633 0.856 0.195 75.626 787.146 27.099 457.540 2.234 0.604 112.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2041.700S Thu Mar 8 10:37:15 2018 -18.82459 -18.82079 -18.80946 -18.73178 -10.02815 -9.98597 -9.98360 -9.98131 -9.97559 -9.92906 -9.92546 -9.92259 -9.92228 -9.92145 -9.92072 -9.92006 -9.91441 -9.90884 -9.90849 -9.89477 -1.04051 -0.98686 -0.95747 -0.92517 -0.80051 -0.78411 -0.73303 -0.70222 -0.69912 -0.68254 -0.67806 -0.63441 -0.59668 -0.57675 -0.57422 -0.56834 -0.53353 -0.50468 -0.48744 -0.48123 -0.47199 -0.47025 -0.45345 -0.43753 -0.42578 -0.41405 -0.40881 -0.40132 -0.38695 -0.37635 -0.37145 -0.37023 -0.35842 -0.35234 -0.34807 -0.33608 -0.32892 -0.32685 -0.32051 -0.31995 -0.31605 -0.30536 -0.29867 -0.29324 -0.24886 -0.23234 -0.21946 -0.21072 -0.19217 -0.18890 -0.10710 -0.05699 -0.04363 -0.03746 -0.00657 0.01578 0.01923 0.04127 0.04277 0.06188 0.08039 0.09213 0.10346 0.11575 0.11781 0.11889 0.12794 0.13280 0.13484 0.14928 0.15779 0.16717 0.16933 0.18045 0.18978 0.19912 0.20431 0.21318 0.22376 0.22398 0.23390 0.23745 0.24366 0.24793 0.25852 0.25982 0.27305 0.27330 0.27872 0.28551 0.29663 0.29909 0.30675 0.31163 0.31222 0.32596 0.33169 0.33697 0.33796 0.35035 0.35779 0.35878 0.36338 0.36947 0.37002 0.37841 0.37964 0.39371 0.39442 0.39602 0.40565 0.40894 0.41160 0.42019 0.42730 0.42998 0.44226 0.44350 0.46595 0.46784 0.48947 0.49334 0.50365 0.50945 0.51573 0.52362 0.53213 0.55366 0.57270 0.57505 0.59009 0.60910 0.61111 0.63257 0.64917 0.66160 0.67021 0.70381 0.70535 0.70836 0.72993 0.74103 0.74342 0.77238 0.79072 0.80188 0.80955 0.81941 0.82804 0.83555 0.85652 0.88381 0.91627 0.92533 0.93870 0.94694 0.95960 0.97227 0.97822 0.99274 1.01537 1.02982 1.04497 1.06589 1.08259 1.10483 1.11005 1.14009 1.14949 1.15611 1.17830 1.20486 1.20864 1.23370 1.29007 1.30288 1.39179 1.43082 1.45053 1.54837 1.68947 1.72705 1.74055 1.74431 22.23708 22.37857 22.44413 22.48956 22.51242 22.54742 22.56459 22.56867 22.60252 22.65320 22.66026 22.69993 22.71783 22.75450 22.76909 22.79629 41.50814 41.51820 41.53014 41.56708 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 C C C C H H H H H H H H H H H H -0.266702 -0.255027 -0.470433 -0.262530 0.195107 0.166402 0.546772 -0.493406 -0.341740 -0.403950 -0.203264 -0.296154 0.145191 -0.331926 0.104966 0.222923 -0.320143 -0.406317 -0.260733 -0.204099 0.260306 0.255105 0.244370 0.240483 0.241573 0.272722 0.290309 0.287405 0.212852 0.233918 0.231693 0.364327 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 19 20 O O O O C C C C C C C C C C C C C C C C -0.266702 -0.255027 -0.106106 -0.262530 0.195107 0.166402 0.546772 -0.233101 -0.086635 -0.159580 0.278792 -0.023432 0.145191 -0.041617 0.104966 0.222923 -0.032739 -0.193465 -0.026814 0.027593 0.00000 -4.23547681e-01 -1.87181643e+00 3.74307779e-02 4.09767261e+02 4.23587397e+00 2.00633027e+02 8.55513710e-01 1.95083029e-01 7.56256624e+01 -36.7096 -1.9434 -0.0005 0.0008 0.0008 4.9921 8.5497 14.6032 29.3507 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 -36.6771 12.3146 29.2027 42.2980 67.9655 110.0306 151.0167 160.5118 196.2002 206.0842 229.0166 251.8446 286.6834 357.9111 363.0644 379.2232 380.7270 423.1050 439.3539 464.8340 510.2785 524.2262 540.5879 548.0102 592.2199 599.0322 638.8721 672.1210 680.1081 721.7662 739.0891 754.5191 767.3983 779.1125 803.7911 818.4991 840.2090 854.2676 855.6839 878.6137 915.2032 936.2845 942.6772 960.0048 979.1302 1004.4767 1021.2970 1023.2900 1055.3032 1060.3817 1064.0823 1080.7568 1120.4054 1131.0873 1155.8413 1172.7965 1195.3265 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