Gaussian 09 GINC-KIMIK2068 CBGUSER 000154334 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,15,14,11,16,13,7,12,8,5,6,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:28OOON2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s4s8;s12;s11s13;s13;s4;s15s16;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12835.inp" -scrdir="/scratch/" chk=000154334.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154334 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 6 8 3 5 6 12 16 6 7 9 10 8 11 12 18 19 20 21 22 23 14 24 13 14 15 25 17 26 17 27 28 1.4638 1.3958 1.4807 1.446 1.4459 1.3491 1.352 1.5422 1.5393 1.5009 1.5036 1.4109 1.3838 1.383 1.0956 1.0956 1.0954 1.095 1.0951 1.0954 1.3975 1.0852 1.4091 1.4144 1.4013 1.0886 1.3884 1.0877 1.3807 1.085 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 2 12 2 2 2 6 6 7 1 1 1 3 3 5 5 5 8 1 1 7 5 5 5 18 18 19 6 6 6 21 21 22 7 7 14 4 4 8 12 12 14 11 11 13 13 13 17 4 4 17 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 16 6 7 9 7 9 9 3 5 10 5 10 10 8 11 11 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 8 13 13 14 15 15 13 25 25 17 26 26 17 27 27 16 28 28 108.287 91.3119 91.123 117.8963 88.6877 116.8481 112.0819 100.9904 119.906 115.4047 115.2036 109.2724 111.1963 88.8703 111.0266 119.7882 109.7679 131.8897 118.3423 111.682 123.4539 124.864 111.1794 111.6195 111.7264 107.6782 106.833 107.5641 111.9803 111.1219 110.7685 107.9068 107.2697 107.5961 119.0467 120.7848 120.1684 121.8429 122.3952 115.7619 120.6847 117.6668 121.6486 121.3005 118.5941 120.1054 120.327 120.6473 119.0257 124.0713 115.0966 120.8321 117.6435 121.1154 121.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 8 6 6 5 3 3 3 2 2 2 16 16 12 12 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 5 5 5 5 5 11 11 5 5 8 8 1 1 7 7 7 7 24 24 4 4 8 8 12 12 15 15 12 12 14 14 13 13 26 26 4 4 27 27 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 8 8 3 5 5 5 6 6 6 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 3 5 10 7 12 6 6 7 9 1 5 10 8 13 17 27 1 3 10 1 3 10 1 3 10 8 11 8 11 8 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 14 24 14 24 4 13 4 13 13 25 13 25 14 15 14 15 11 25 11 25 17 26 17 26 16 28 16 28 15 28 15 28 -98.2857 -0.1523 134.2806 0.1523 -179.978 -0.667 0.6254 -101.0366 122.556 111.4542 0.6253 -121.0267 179.9959 -0.0137 -0.004 -179.9982 -117.0196 -0.6404 113.0768 0.0928 116.472 -129.8109 128.107 -115.5139 -1.7967 94.1339 -85.84 -0.004 -179.9779 -130.8857 49.1404 72.8774 -166.866 -46.378 174.6968 -65.0467 55.4414 -64.1961 56.0604 176.5485 177.5995 -61.6451 57.8995 47.9278 168.6832 -71.7722 -53.358 67.3974 -173.058 -0.0919 -179.9594 179.886 0.0185 179.9801 0.0795 0.008 -179.8926 0.1052 -179.8857 179.9577 -0.0333 -0.0175 -179.9813 179.8837 -0.0801 -179.9685 0.0186 0.0225 -179.9905 0.0017 179.9649 -179.9848 -0.0216 -0.0061 179.9958 179.9808 -0.0173 -0.01 -179.9981 179.9882 0.0 0.0158 -179.9961 -179.9904 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7118 LenP2D= 24232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00477 0.00724 0.01278 0.01530 0.01991 0.02031 0.02049 0.02081 0.02149 0.02171 0.02219 0.02231 0.02272 0.02301 0.02345 0.02392 0.03311 0.03833 0.04571 0.05724 0.05806 0.05914 0.06010 0.07573 0.08893 0.13165 0.13495 0.15659 0.15824 0.15871 0.15999 0.16000 0.16000 0.16001 0.16005 0.16022 0.16052 0.16133 0.16755 0.19167 0.22113 0.22613 0.23307 0.23899 0.24671 0.24832 0.25382 0.27490 0.29068 0.31193 0.32097 0.32298 0.34166 0.34187 0.34203 0.34225 0.34256 0.34409 0.34956 0.35037 0.35144 0.35383 0.35481 0.35681 0.35846 0.38728 0.40002 0.42568 0.43858 0.44296 0.44628 0.46441 0.47433 0.47999 0.49683 0.53496 0.54897 RFO step: Lambda=-6.85178437D-08. 1 2 0.00125436 0.00000096 0.00000107 0.00000061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.79954 2.66046 2.98380 2.91234 2.83618 2.61832 2.54461 2.97001 2.85338 2.86853 2.85139 2.64902 2.68421 2.69806 2.08847 2.08734 2.08327 2.08252 2.08445 2.08582 2.64322 2.06954 2.75038 2.71147 2.71032 2.07083 2.63710 2.07130 2.70905 2.07214 2.06812 1.86074 1.55573 1.57758 2.04636 1.55687 1.94664 1.91619 1.79138 2.12946 2.06024 1.93581 1.87743 1.89763 1.58611 1.95225 2.19082 1.90044 2.27386 2.10877 1.98618 2.16046 2.13593 1.92143 1.93535 1.93246 1.88312 1.88307 1.90699 1.92541 1.93514 1.90516 1.91514 1.89378 1.88832 2.07967 2.09911 2.10431 2.10251 2.15340 2.02727 2.10861 2.03627 2.13831 2.10608 2.10167 2.07543 2.08985 2.08212 2.11122 2.16277 2.02474 2.09567 2.07770 2.11796 2.08753 -1.58515 0.12428 2.54446 -0.11428 3.06435 -0.08425 0.08045 -1.72216 2.24367 1.98868 0.08261 -2.17266 -3.13703 0.00671 -0.00165 3.14012 -2.04450 -0.08465 1.97363 -0.09138 1.86848 -2.35643 2.26660 -2.05673 0.00154 1.66982 -1.45517 0.02582 -3.09917 -2.37054 0.78766 1.13638 -3.06420 -0.94435 2.91616 -1.28442 0.83544 -1.12068 0.96193 3.08178 3.13172 -1.02622 1.05235 0.98803 3.11328 -1.09134 -0.89443 1.23082 -2.97380 0.05440 -3.12365 -3.10194 0.00319 3.11451 -0.01219 -0.00879 -3.13549 -0.03406 3.10553 -3.13552 0.00407 0.00688 -3.13042 3.13354 -0.00377 3.13364 -0.00733 -0.00589 3.13633 0.00050 3.13788 3.14144 -0.00438 0.00282 -3.13869 -3.13814 0.00354 0.00174 -3.14053 -3.13995 0.00097 -0.00253 3.13972 3.13887 -0.00205 0.00008 -0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00014 -0.00009 -0.00006 0.00006 -0.00023 0.00002 0.00002 0.00033 -0.00006 0.00007 0.00010 -0.00006 0.00010 0.00017 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00016 0.00001 0.00005 0.00002 -0.00001 0.00002 0.00008 0.00001 0.00002 0.00017 0.00010 0.00011 -0.00003 -0.00011 -0.00018 -0.00001 0.00012 0.00019 -0.00004 0.00014 -0.00025 -0.00015 0.00006 -0.00003 0.00028 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00028 -0.00001 0.00008 0.00011 -0.00006 0.00016 0.00001 -0.00012 -0.00003 0.00010 0.00004 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0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00001 -0.00005 -0.00150 -0.00139 -0.00126 0.00068 0.00083 0.00201 -0.00194 -0.00210 -0.00203 -0.00218 -0.00198 -0.00259 -0.00004 0.00000 0.00020 -0.00022 0.00179 0.00203 0.00221 0.00153 0.00177 0.00195 0.00189 0.00214 0.00231 -0.00120 -0.00107 -0.00112 -0.00099 -0.00137 -0.00124 -0.00187 -0.00184 -0.00165 -0.00203 -0.00200 -0.00181 -0.00160 -0.00157 -0.00138 0.00054 0.00068 0.00047 0.00059 0.00073 0.00052 0.00017 0.00031 0.00010 0.00033 0.00019 0.00022 0.00007 -0.00024 -0.00018 -0.00010 -0.00003 -0.00010 -0.00014 0.00006 0.00002 0.00003 0.00003 -0.00003 -0.00004 -0.00012 -0.00008 -0.00008 -0.00005 0.00006 0.00006 0.00002 0.00002 -0.00003 0.00009 0.00001 0.00012 0.00021 0.00018 0.00009 0.00006 -0.00031 -0.00028 0.00013 0.00016 2.79992 2.66026 2.98371 2.91245 2.83580 2.61829 2.54462 2.97032 2.85324 2.86859 2.85142 2.64901 2.68429 2.69821 2.08850 2.08732 2.08328 2.08252 2.08445 2.08584 2.64318 2.06956 2.75049 2.71149 2.71035 2.07084 2.63710 2.07132 2.70911 2.07215 2.06814 1.86090 1.55582 1.57779 2.04635 1.55678 1.94639 1.91616 1.79158 2.12942 2.06036 1.93603 1.87716 1.89724 1.58623 1.95216 2.19133 1.90042 2.27385 2.10880 1.98628 2.16037 2.13591 1.92122 1.93538 1.93246 1.88323 1.88299 1.90712 1.92550 1.93505 1.90497 1.91526 1.89389 1.88829 2.07967 2.09910 2.10433 2.10247 2.15347 2.02724 2.10861 2.03619 2.13838 2.10611 2.10171 2.07536 2.08986 2.08210 2.11123 2.16274 2.02479 2.09565 2.07773 2.11796 2.08749 -1.58665 0.12288 2.54320 -0.11360 3.06518 -0.08224 0.07851 -1.72426 2.24164 1.98650 0.08063 -2.17525 -3.13707 0.00671 -0.00145 3.13990 -2.04271 -0.08262 1.97584 -0.08984 1.87025 -2.35448 2.26849 -2.05460 0.00386 1.66862 -1.45624 0.02470 -3.10016 -2.37191 0.78642 1.13450 -3.06605 -0.94600 2.91413 -1.28642 0.83363 -1.12228 0.96036 3.08040 3.13226 -1.02554 1.05282 0.98862 3.11400 -1.09083 -0.89426 1.23113 -2.97370 0.05474 -3.12346 -3.10172 0.00327 3.11427 -0.01237 -0.00889 -3.13552 -0.03416 3.10539 -3.13546 0.00409 0.00692 -3.13040 3.13351 -0.00381 3.13352 -0.00741 -0.00597 3.13628 0.00056 3.13794 3.14145 -0.00435 0.00279 -3.13860 -3.13813 0.00367 0.00195 -3.14035 -3.13985 0.00103 -0.00284 3.13944 3.13900 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.006133 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.183719e-07 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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 6 8 3 5 6 12 16 6 7 9 10 8 11 12 18 19 20 21 22 23 14 24 13 14 15 25 17 26 17 27 28 1.4815 1.4079 1.579 1.5411 1.5008 1.3856 1.3465 1.5717 1.5099 1.518 1.5089 1.4018 1.4204 1.4278 1.1052 1.1046 1.1024 1.102 1.103 1.1038 1.3987 1.0952 1.4554 1.4348 1.4342 1.0958 1.3955 1.0961 1.4336 1.0965 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 2 12 2 2 2 6 6 7 1 1 1 3 3 5 5 5 8 1 1 7 5 5 5 18 18 19 6 6 6 21 21 22 7 7 14 4 4 8 12 12 14 11 11 13 13 13 17 4 4 17 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 16 6 7 9 7 9 9 3 5 10 5 10 10 8 11 11 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 8 13 13 14 15 15 13 25 25 17 26 26 17 27 27 16 28 28 106.6128 89.1369 90.3885 117.248 89.2021 111.534 109.7896 102.6387 122.0093 118.0431 110.9135 107.5686 108.7263 90.8777 111.8557 125.5246 108.8875 130.2824 120.8235 113.7995 123.785 122.38 110.0896 110.8871 110.7216 107.8946 107.892 109.2627 110.3181 110.8751 109.1575 109.7294 108.5058 108.1929 119.1564 120.2702 120.5678 120.4649 123.381 116.154 120.8145 116.6695 122.516 120.6694 120.417 118.9132 119.7394 119.2968 120.9638 123.9176 116.0093 120.0731 119.0433 121.3499 119.6068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 6 6 5 3 3 3 2 2 2 16 16 12 12 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 1 1 1 3 3 3 5 5 5 5 5 11 11 5 5 8 8 1 1 7 7 7 7 24 24 4 4 8 8 12 12 15 15 12 12 14 14 13 13 26 26 4 4 27 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 6 6 6 8 8 3 5 5 5 6 6 6 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 3 5 10 7 12 6 6 7 9 1 5 10 8 13 17 27 1 3 10 1 3 10 1 3 10 8 11 8 11 8 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 14 24 14 24 4 13 4 13 13 25 13 25 14 15 14 15 11 25 11 25 17 26 17 26 16 28 16 28 15 28 15 -90.8226 7.1205 145.787 -6.548 175.5744 -4.8272 4.6095 -98.6727 128.5526 113.943 4.7332 -124.4844 -179.7386 0.3846 -0.0946 179.9156 -117.1414 -4.85 113.0805 -5.2356 107.0558 -135.0137 129.8666 -117.8421 0.0885 95.6735 -83.375 1.4792 -177.5693 -135.8217 45.1298 65.1096 -175.566 -54.107 167.0835 -73.5921 47.8669 -64.2102 55.1143 176.5733 179.4346 -58.7979 60.2951 56.61 178.3775 -62.5295 -51.2468 70.5207 -170.3863 3.1169 -178.9717 -177.7283 0.183 178.4481 -0.6987 -0.5036 -179.6503 -1.9515 177.934 -179.652 0.2334 0.3945 -179.3601 179.5386 -0.216 179.5444 -0.4199 -0.3373 179.6983 0.0288 179.787 179.991 -0.2508 0.1613 -179.8334 -179.8024 0.2029 0.0997 -179.939 -179.9057 0.0556 -0.1451 179.8929 179.8443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,14,11,16,13,7,12,8,5,6,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:28OOON2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s4s8;s12;s11s13;s13;s4;s15s16;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127794 0.000000 2.456884 1.480676 0.000000 2.864278 5.513349 5.100508 0.000000 2.451836 1.445964 2.093145 4.782332 0.000000 1.463840 2.089758 1.445949 4.292578 1.542212 0.000000 2.322435 2.543780 3.096253 3.704657 1.539327 2.377629 0.000000 1.395750 3.286418 3.210240 2.387813 2.414350 2.318002 1.410858 0.000000 3.676180 2.444421 3.243400 5.935677 1.500887 2.634233 2.569926 3.610405 0.000000 2.448565 3.218928 2.431449 5.174477 2.635045 1.503649 3.630659 3.506604 3.037805 0.000000 3.605413 3.499163 4.342317 4.208440 2.670003 3.751654 1.383784 2.399805 3.275122 4.956380 0.000000 2.447251 4.567678 4.476146 1.349132 3.752778 3.649930 2.476679 1.382996 4.863100 4.733281 2.859564 0.000000 3.683329 5.141637 5.404341 2.417201 4.318643 4.653858 2.804153 2.364818 5.245275 5.808506 2.450961 1.409130 0.000000 4.120856 4.701732 5.342648 3.700292 3.892872 4.686267 2.397009 2.732157 4.588954 5.892285 1.397486 2.453625 1.414381 0.000000 4.847879 6.503776 6.698503 2.784471 5.716073 5.959467 4.205445 3.641932 6.622801 7.060902 3.737295 2.404803 1.401312 2.458471 0.000000 4.214443 6.744275 6.407292 1.351955 6.014947 5.632366 4.790587 3.600948 7.121423 6.505955 5.002367 2.314024 2.736629 4.150644 2.369164 0.000000 5.076710 7.219319 7.144559 2.413641 6.458587 6.385792 5.046405 4.138904 7.468877 7.374628 4.870871 2.757116 2.419954 3.723310 1.388417 1.380716 0.000000 4.494407 2.826317 3.965414 6.493726 2.154350 3.557563 2.877360 4.157874 1.095609 4.120411 3.130559 5.295520 5.406567 4.489484 6.754320 7.588590 7.755713 0.000000 3.766530 3.388781 3.940212 5.802341 2.159757 2.970350 2.822797 3.665408 1.095551 3.075746 3.457930 4.792605 5.168882 4.605726 6.479527 6.936998 7.279519 1.769063 0.000000 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5.307032 3.620170 2.142000 4.470670 4.009396 4.318752 1.103769 5.885760 5.150842 6.426494 6.717686 7.606293 6.622862 7.694425 5.361554 4.498447 4.103727 1.790230 1.787529 0.000000 4.540982 3.574976 4.763921 5.374313 2.955949 4.371909 2.187518 3.443976 3.156748 5.602377 1.095155 3.989315 3.458724 2.171141 4.682551 6.134510 5.893960 2.645598 3.412257 4.180201 5.876400 5.704744 6.474731 0.000000 5.316868 5.476858 6.280442 4.682164 4.813103 5.809640 3.431481 3.915951 5.378298 7.110731 2.170106 3.496567 2.186338 1.095836 2.747041 4.889918 4.133513 5.084908 5.377101 6.455267 7.678573 7.084112 7.794745 2.510493 0.000000 5.922487 7.107377 7.449652 3.960333 6.415569 6.919492 4.905933 4.631293 7.273671 8.145587 4.145148 3.460682 2.190195 2.753618 1.096086 3.443993 2.173184 7.245860 7.156304 8.323910 8.953575 8.041147 8.577719 4.860919 2.529495 0.000000 4.878069 7.538263 6.938441 2.076186 6.873999 6.347765 5.769674 4.515402 8.094674 7.118986 6.121672 3.313097 3.899360 5.332582 3.432580 1.096531 2.198389 8.628200 7.949060 8.856597 8.184792 7.008522 6.994880 7.204400 5.974839 4.355728 0.000000 6.213491 8.244075 8.104176 3.421917 7.555745 7.541812 6.149025 5.301593 8.632303 8.574111 5.902908 3.874148 3.451808 4.684875 2.175830 2.191583 1.094402 8.880027 8.464038 9.580538 9.554864 8.433204 8.714671 6.842722 4.866757 2.528806 2.523729 0.000000 1.0375131 0.3389046 0.2818244 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7107 LenP2D= 24082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.54D-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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.061342221050 -781.134262141584 -0.072919920534 -781.255150290331 -0.120888148747 -781.260825592590 -0.005675302259 -781.289095330851 -0.028269738261 -781.291404611955 -0.002309281104 -781.291530571243 -0.000125959288 -781.291546649005 -0.000016077762 -781.291553034103 -0.000006385098 -781.291532489364 0.000020544739 -781.291532651396 -0.000000162032 -781.291532789028 -0.000000137632 -781.291532945799 -0.000000156771 -781.291532965498 -0.000000019699 -781.291532966237 -0.000000000739 -781.291532966269 -0.000000000032 -781.291532966274 -0.000000000005 -781.291532966311 -0.000000000036 -781.291532966 18 7.789160201228e+02 -4.211073013233e+03 1.457241467323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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. 6.88078820e-01 -1.28254606e+00 1.39166665e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001925018 0.018073805 0.001991598 -0.016384262 -0.047352929 -0.040159780 -0.006102675 0.046217683 -0.031352628 0.013639704 0.030903386 0.000285512 0.038807460 -0.005892854 0.035376402 -0.005818540 0.004832645 0.031708198 -0.009521607 0.022454989 -0.004420341 -0.051786774 -0.005213522 -0.004085425 -0.006008540 -0.007017468 0.005775932 0.002655167 0.010781907 0.004488449 0.010867968 -0.020727836 0.000779493 0.007138219 0.004382168 0.000117585 0.002204946 -0.027611535 -0.000075724 -0.007100627 -0.015763567 0.000107933 0.024010047 -0.005611975 -0.000348728 -0.025680551 0.033344625 0.000493115 0.015603559 -0.026711781 -0.000427396 0.001197685 -0.006264944 -0.001478033 0.004309975 0.000331704 0.004393724 -0.004683767 0.002698611 -0.002127991 -0.003307000 -0.003697688 -0.003351285 0.004141449 -0.000169450 0.004768156 0.001486236 0.005714568 -0.001709598 -0.002801750 -0.006526771 -0.000294931 0.004643014 -0.003013613 -0.000272902 0.000358912 -0.006410502 -0.000069289 0.003310898 0.007251196 -0.000007249 0.006745872 0.000999148 -0.000104801 0.051786774 0.016070820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.316690330769 -781.316716079082 -0.000025748313 -781.316712658319 0.000003420763 -781.316716703292 -0.000004044972 -781.316716781711 -0.000000078419 -781.316716815399 -0.000000033689 -781.316716820374 -0.000000004975 -781.316716820535 -0.000000000161 -781.316716820551 -0.000000000015 -781.316716820560 -0.000000000009 -781.316716821 10 7.777105253313e+02 -4.174828357114e+03 1.440019047842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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. (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 -18.818933 -18.816272 -18.810000 -14.007589 -10.027466 -9.991144 -9.978731 -9.957467 -9.946091 -9.939519 -9.934195 -9.930132 -9.929803 -9.927016 -9.922039 -9.914845 -9.909594 -1.030822 -0.980928 -0.875790 -0.830308 -0.787958 -0.746477 -0.740165 -0.699387 -0.691125 -0.666282 -0.629982 -0.595536 -0.574102 -0.560787 -0.515345 -0.500848 -0.487109 -0.463122 -0.455705 -0.443996 -0.435978 -0.411828 -0.402718 -0.392175 -0.387081 -0.380321 -0.373575 -0.370130 -0.369582 -0.360646 -0.359007 -0.342983 -0.337561 -0.324402 -0.318473 -0.302859 -0.296360 -0.282777 -0.266391 -0.244503 -0.209580 -0.209002 -0.193899 -0.102186 -0.094890 -0.068439 -0.026472 0.001957 0.049029 0.055078 0.066242 0.083175 0.097092 0.101579 0.107942 0.113113 0.116330 0.120621 0.125599 0.136426 0.138298 0.144333 0.153974 0.164824 0.170160 0.175856 0.181319 0.201851 0.210483 0.215572 0.222599 0.226138 0.236779 0.247427 0.253176 0.257708 0.266436 0.271581 0.289859 0.294394 0.303584 0.312786 0.316128 0.323750 0.329325 0.342231 0.349180 0.350388 0.357497 0.363481 0.371747 0.375628 0.379844 0.386944 0.388012 0.395836 0.411496 0.426962 0.434679 0.435178 0.438930 0.459843 0.474599 0.479787 0.489389 0.512800 0.538131 0.541161 0.557923 0.581770 0.597545 0.614239 0.616617 0.624247 0.643949 0.658261 0.678625 0.704483 0.715707 0.725942 0.735338 0.749391 0.761420 0.787244 0.815344 0.841503 0.853749 0.860261 0.900761 0.909327 0.916801 0.937414 0.953033 0.977499 0.984963 1.002014 1.022626 1.042812 1.068385 1.072662 1.094213 1.108139 1.116513 1.135425 1.146670 1.157508 1.180208 1.190626 1.218582 1.226496 1.279534 1.322126 1.392039 1.411455 1.488144 1.568128 1.768779 1.877304 22.264113 22.450524 22.481018 22.534720 22.565541 22.572199 22.609251 22.622350 22.630415 22.688546 22.714748 22.730740 22.777597 31.536767 41.453978 41.514376 41.573735 29.117185 29.117852 29.115075 22.045879 15.958915 15.956501 15.952421 15.952855 15.955427 15.953762 15.954421 15.953179 15.953189 15.955107 15.954510 15.955292 15.954720 2.274155 2.590555 1.831536 2.617727 1.792358 1.806050 1.682235 1.701784 1.761942 1.633877 1.556491 1.599556 1.734374 1.579900 1.649041 1.628867 1.345971 1.502980 1.398862 1.561419 1.336607 1.508267 1.494710 1.314232 1.164307 1.235137 1.471081 1.392437 1.322073 1.480058 1.320063 1.752179 1.558856 1.713704 1.874834 1.572502 1.986779 2.130681 1.626358 1.263246 1.923639 1.946355 2.411184 3.162747 1.665789 1.576516 1.682659 2.017665 2.106588 2.283904 1.255454 1.775810 1.904535 1.455498 1.158681 1.355854 1.332383 1.680605 1.296398 1.390851 1.732640 1.267982 1.512001 1.263901 1.461890 1.386585 1.609309 1.437185 1.395096 1.132011 1.482732 1.277420 1.395020 1.517249 1.667159 1.458826 1.827352 1.816618 1.681971 1.521809 1.514086 1.906329 1.935102 1.861715 1.756284 1.981185 1.826451 1.885537 2.104449 1.694270 1.670067 1.806810 2.121397 1.793940 2.012886 1.928461 2.352876 2.090202 1.937625 1.707920 1.765087 1.895252 2.426108 2.068988 2.187278 2.059025 2.529098 2.538889 1.741699 2.275802 2.369877 3.123266 2.626922 2.334490 2.386616 2.165690 2.153570 2.161683 2.256718 2.214432 2.141398 2.459261 2.423463 2.349613 2.665751 2.781682 2.882604 2.699246 2.957994 2.842177 2.869878 2.578794 2.903803 2.960461 2.830315 2.700714 2.641373 2.635108 2.685803 2.681907 2.840372 2.797909 2.707491 2.720595 2.757731 2.896300 3.036390 2.662230 2.824672 3.089416 3.132174 3.094189 3.018875 2.925586 3.893105 5.281969 5.451339 5.357256 57.412228 57.408566 57.416505 57.404210 57.407497 57.408454 57.401255 57.391355 57.397502 57.395141 57.387212 57.401014 57.382711 80.068353 105.839347 105.845356 105.843117 7.777105253313D+02 PT1792.800S Fri Sep 1 04:50:42 2017 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.208606 -0.141021 -0.124006 0.029837 0.075700 0.164989 0.242650 0.204238 -0.734367 -0.715362 -0.442101 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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 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 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 N 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 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 1.13244 0.85916 0.95717 0.91564 0.97149 1.14203 1.28968 0.16483 0.32726 0.44797 1.13290 0.85869 0.99900 0.95788 1.34788 0.77792 1.09744 0.43357 0.22748 0.33082 1.13287 0.85870 0.99870 0.94591 1.36219 0.79680 1.07909 0.43427 0.23228 0.30396 1.15980 0.83024 0.89322 0.75408 1.00057 1.09077 0.81898 -0.02091 0.17742 0.27232 1.17447 0.81362 0.74110 0.59014 0.88831 0.88694 0.73803 0.04285 0.04902 0.01414 1.17465 0.81368 0.76984 0.46579 0.75597 0.90336 0.76782 0.06785 0.04766 0.05734 1.17427 0.81390 0.74914 0.40283 0.88898 0.91995 0.82489 -0.14893 -0.13611 0.24528 1.17442 0.81367 0.77351 0.35529 0.91603 0.82405 0.80396 -0.10429 0.05613 0.18042 1.17419 0.81430 0.72521 0.70526 0.91535 0.91551 0.90344 0.19799 0.19057 0.18461 1.17416 0.81432 0.72672 0.69222 0.91405 0.91961 0.91177 0.17826 0.19195 0.18601 1.17437 0.81400 0.75027 0.56611 0.92874 0.93083 0.75584 0.11971 0.14255 0.23111 1.17430 0.81380 0.75644 0.43545 0.90834 0.88120 0.81255 0.00501 0.14569 0.23563 1.17436 0.81387 0.75776 0.42507 0.92226 0.91396 0.76887 -0.14501 -0.32114 0.20568 1.17435 0.81404 0.74795 0.56984 0.92190 0.92006 0.78022 0.15152 0.11587 0.25470 1.17441 0.81402 0.75773 0.53691 0.92039 0.94817 0.73587 0.05658 0.14988 0.23463 1.17443 0.81415 0.77106 0.50261 0.87634 0.95784 0.74401 0.13072 0.17620 0.22059 1.17440 0.81414 0.75662 0.51485 0.94447 0.91337 0.75356 0.14580 -0.08461 0.24391 0.50647 0.25835 0.50565 0.26143 0.50757 0.25282 0.50658 0.26287 0.50556 0.26078 0.50335 0.23654 0.51434 0.24357 0.51422 0.24896 0.51476 0.23578 0.51593 0.23732 0.51328 0.25482 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.207673 -0.163580 -0.144755 0.023534 0.061378 0.176053 0.265811 0.206829 -0.726408 -0.709077 -0.413536 -0.168419 0.484319 -0.450466 -0.328593 -0.367945 -0.176501 0.235179 0.232920 0.239610 0.230544 0.233659 0.260109 0.242089 0.236816 0.249463 0.246750 0.231893 0.00000 6.21136820e-01 -1.27175796e+00 1.37784551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5788 -3.2325 3.5021 5.0206 -79.7739 -93.3386 -103.6581 -2.0352 -12.3775 0.5924 12.4830 -1.0818 -11.4012 -2.0352 -12.3775 0.5924 78.0721 -20.9115 -12.1815 3.8110 8.9371 23.6746 1.0202 4.8548 -4.4731 -1.6029 -3325.9702 -1069.3746 -330.9056 21.2792 -53.2168 -8.8736 -3.7249 47.7319 -5.9809 -717.2856 -738.2076 -265.5060 6.9888 4.0879 3.2690 0 -781.3167168 5.144E-9 2.779E-5 9.2807906,-0.8042744,-8.4765161,-1.5131275,-9.2023755,0.4404623 C01 [X(C13H11N1O3)] 0.6211368 -1.271758 1.3778455 @ 0.000111429 -0.000011727 0.000007075 0.000034775 -0.000011625 -0.000026531 -0.000030128 0.000003914 0.000040899 -0.000007402 -0.000012553 -0.000009116 0.000079016 -0.000040155 -0.000003480 -0.000151674 -0.000037825 -0.000005160 -0.000016765 0.000011224 -0.000014143 -0.000063746 0.000045665 0.000011189 -0.000024900 0.000002227 0.000018023 -0.000001726 0.000023876 -0.000008016 0.000015467 -0.000021653 0.000002459 0.000035157 0.000024077 -0.000004200 -0.000002612 -0.000014846 -0.000007136 -0.000019406 0.000007387 -0.000002145 0.000008327 0.000017826 0.000003950 -0.000015485 0.000021572 0.000021040 0.000001255 -0.000023551 -0.000013597 0.000000211 0.000000513 0.000001937 0.000007308 0.000000005 0.000000768 0.000003695 0.000003206 -0.000001075 0.000005686 -0.000001653 0.000003966 0.000004553 -0.000000816 0.000003822 0.000018990 -0.000001509 -0.000002811 -0.000000345 0.000001124 0.000003999 0.000008124 0.000002696 0.000000037 0.000000095 -0.000000419 -0.000002743 0.000000786 0.000001538 -0.000011259 -0.000000683 0.000011480 -0.000007754 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,14,11,16,13,7,12,8,5,6,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:28OOON2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s4s8;s12;s11s13;s13;s4;s15s16;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000154334 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,15,14,11,16,13,7,12,8,5,6,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:28OOON2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s4s8;s12;s11s13;s13;s4;s15s16;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16056.inp" -scrdir="/scratch/" chk=000154334-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154334 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000162 0.000031 0.016026 0.004717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.668112e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.7820501925 192 452 192 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 28 28 28 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,14,11,16,13,7,12,8,5,6,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:28OOON2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s4s8;s12;s11s13;s13;s4;s15s16;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.216304 0.000000 2.456537 1.578959 0.000000 2.913503 5.518317 5.013291 0.000000 2.463824 1.541142 2.189731 4.797859 0.000000 1.481452 2.185813 1.500845 4.349797 1.571662 0.000000 2.353697 2.522568 3.070102 3.735670 1.509945 2.405939 0.000000 1.407856 3.253932 3.113650 2.442174 2.369669 2.317186 1.401799 0.000000 3.735505 2.502681 3.386672 6.037059 1.517963 2.702495 2.596014 3.642953 0.000000 2.430383 3.355075 2.493068 5.261204 2.739119 1.508893 3.736297 3.558076 3.253554 0.000000 3.683071 3.440198 4.321462 4.279413 2.659126 3.812054 1.420423 2.454210 3.285224 5.112029 0.000000 2.501211 4.534924 4.383919 1.385554 3.740264 3.697975 2.479350 1.427754 4.930248 4.840427 2.894261 0.000000 3.777045 5.083629 5.328592 2.501424 4.314322 4.729795 2.822665 2.447179 5.306069 5.970220 2.462251 1.455437 0.000000 4.221271 4.627981 5.290982 3.798356 3.886758 4.762441 2.431039 2.820226 4.621638 6.067227 1.398730 2.513291 1.434850 0.000000 4.956669 6.465468 6.628498 2.864250 5.742993 6.058911 4.256335 3.743642 6.722348 7.245216 3.787118 2.459513 1.434238 2.515599 0.000000 4.258085 6.718790 6.295458 1.346550 6.018312 5.682726 4.812021 3.650317 7.214547 6.597113 5.059686 2.332674 2.802919 4.236514 2.438217 0.000000 5.152091 7.173842 7.042081 2.454098 6.465342 6.458270 5.071442 4.208122 7.559430 7.515700 4.909332 2.781166 2.447470 3.776405 1.395492 1.433566 0.000000 4.551809 2.786840 4.037938 6.587072 2.162890 3.606433 2.906636 4.189212 1.105170 4.321214 3.134559 5.353296 5.453518 4.509519 6.842330 7.674384 7.834960 0.000000 3.866851 3.474779 4.132131 5.960000 2.172526 3.098110 2.853224 3.740612 1.104571 3.407283 3.452826 4.903761 5.257895 4.642249 6.611440 7.086878 7.416923 1.786523 0.000000 4.211962 2.704955 3.406769 6.796523 2.168812 2.917052 3.526463 4.424825 1.102417 3.068446 4.336227 5.792139 6.304031 5.682032 7.728666 8.038482 8.496127 1.784753 1.799676 0.000000 3.397025 3.350840 2.725386 6.284476 2.985961 2.155456 4.275920 4.389022 3.120376 1.102023 5.574586 5.749695 6.772807 6.684408 8.108708 7.624983 8.481499 4.135394 3.421261 2.570253 0.000000 2.680531 4.108881 3.453635 5.219559 3.121582 2.163239 3.902091 3.675397 3.377984 1.103044 5.190948 4.836960 5.930766 6.064086 7.152018 6.501102 7.399444 4.479136 3.163417 3.323258 1.803294 0.000000 2.667008 3.994399 2.755289 5.307031 3.620169 2.142000 4.470670 4.009396 4.318752 1.103769 5.885760 5.150841 6.426494 6.717686 7.606293 6.622862 7.694425 5.361554 4.498447 4.103727 1.790230 1.787529 0.000000 4.540982 3.574976 4.763920 5.374313 2.955949 4.371908 2.187518 3.443976 3.156748 5.602377 1.095154 3.989315 3.458724 2.171141 4.682551 6.134510 5.893960 2.645598 3.412257 4.180201 5.876400 5.704745 6.474730 0.000000 5.316869 5.476858 6.280443 4.682165 4.813104 5.809640 3.431482 3.915951 5.378299 7.110732 2.170106 3.496567 2.186339 1.095836 2.747042 4.889918 4.133513 5.084908 5.377102 6.455267 7.678574 7.084112 7.794745 2.510493 0.000000 5.922487 7.107377 7.449652 3.960333 6.415568 6.919491 4.905934 4.631293 7.273671 8.145587 4.145147 3.460682 2.190195 2.753618 1.096085 3.443992 2.173183 7.245860 7.156304 8.323909 8.953575 8.041147 8.577718 4.860919 2.529495 0.000000 4.878070 7.538263 6.938441 2.076186 6.873999 6.347766 5.769675 4.515403 8.094675 7.118986 6.121673 3.313098 3.899360 5.332582 3.432581 1.096532 2.198390 8.628201 7.949061 8.856596 8.184792 7.008522 6.994879 7.204400 5.974840 4.355728 0.000000 6.213492 8.244075 8.104176 3.421917 7.555744 7.541811 6.149025 5.301593 8.632303 8.574111 5.902908 3.874148 3.451807 4.684875 2.175829 2.191583 1.094402 8.880026 8.464038 9.580537 9.554863 8.433204 8.714670 6.842721 4.866756 2.528806 2.523729 0.000000 C13H11NO3 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,15,14,11,16,13,7,12,8,5,6,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:28OOON2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s3s5;s5;s1s7;s5;s6;s7;s4s8;s12;s11s13;s13;s4;s15s16;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0375131 0.3389046 0.2818244 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= 7750 NPrTT= 40293 LenC2= 7107 LenP2D= 24082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.54D-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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.101030629133 -781.162861583290 -0.061830954157 -781.284398504475 -0.121536921185 -781.294712308060 -0.010313803585 -781.313942221365 -0.019229913305 -781.316646832595 -0.002704611230 -781.316774626814 -0.000127794219 -781.316793551943 -0.000018925129 -781.316807584321 -0.000014032378 -781.316713810396 0.000093773925 -781.316713967633 -0.000000157237 -781.316714052993 -0.000000085360 -781.316714202063 -0.000000149070 -781.316714212702 -0.000000010639 -781.316714213896 -0.000000001194 -781.316714214069 -0.000000000173 -781.316714214111 -0.000000000042 -781.316714214071 0.000000000040 -781.316714214 18 7.777105623185e+02 -4.174828396104e+03 1.440019069379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379290. IVT= 132202 IEndB= 132202 NGot= 2818572288 MDV= 2646787431 LenX= 2646787431 LenY= 2646750126 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 5.39D+02 1.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 2.43D+02 2.29D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.67D+00 1.12D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 7.11D-04 1.78D-03. 67 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 8.65D-08 1.81D-05. 12 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 7.26D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 2.24D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.691 -11.023 163.688 1.439 0.456 84.686 425.160 -36.058 383.929 -10.639 3.829 145.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.800S Fri Sep 1 04:53:34 2017 -18.81892 -18.81627 -18.81000 -14.00759 -10.02746 -9.99114 -9.97873 -9.95747 -9.94609 -9.93952 -9.93419 -9.93013 -9.92981 -9.92702 -9.92204 -9.91484 -9.90959 -1.03082 -0.98093 -0.87579 -0.83031 -0.78796 -0.74648 -0.74017 -0.69939 -0.69113 -0.66628 -0.62998 -0.59554 -0.57410 -0.56079 -0.51535 -0.50085 -0.48711 -0.46312 -0.45570 -0.44400 -0.43598 -0.41183 -0.40272 -0.39218 -0.38708 -0.38032 -0.37357 -0.37013 -0.36958 -0.36065 -0.35901 -0.34298 -0.33756 -0.32440 -0.31847 -0.30286 -0.29636 -0.28278 -0.26639 -0.24450 -0.20958 -0.20900 -0.19390 -0.10218 -0.09489 -0.06844 -0.02647 0.00196 0.04903 0.05508 0.06624 0.08318 0.09709 0.10158 0.10794 0.11311 0.11633 0.12062 0.12560 0.13642 0.13830 0.14433 0.15397 0.16482 0.17016 0.17586 0.18131 0.20185 0.21048 0.21557 0.22260 0.22613 0.23678 0.24743 0.25318 0.25771 0.26644 0.27158 0.28987 0.29439 0.30358 0.31279 0.31613 0.32375 0.32933 0.34223 0.34917 0.35038 0.35750 0.36348 0.37174 0.37563 0.37985 0.38694 0.38800 0.39583 0.41150 0.42696 0.43468 0.43518 0.43893 0.45984 0.47461 0.47980 0.48939 0.51279 0.53814 0.54116 0.55791 0.58177 0.59755 0.61424 0.61662 0.62425 0.64397 0.65826 0.67863 0.70448 0.71570 0.72594 0.73534 0.74939 0.76142 0.78724 0.81535 0.84150 0.85375 0.86026 0.90076 0.90932 0.91681 0.93741 0.95303 0.97750 0.98497 1.00201 1.02262 1.04281 1.06839 1.07266 1.09421 1.10814 1.11652 1.13542 1.14666 1.15751 1.18020 1.19062 1.21858 1.22650 1.27953 1.32212 1.39204 1.41145 1.48814 1.56813 1.76878 1.87730 22.26411 22.45052 22.48102 22.53472 22.56554 22.57220 22.60925 22.62235 22.63041 22.68855 22.71475 22.73074 22.77760 31.53677 41.45398 41.51438 41.57373 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.207675 -0.163583 -0.144804 0.023512 0.061372 0.176165 0.265752 0.206748 -0.726418 -0.709048 -0.413490 -0.168373 0.484355 -0.450491 -0.328624 -0.367932 -0.176518 0.235179 0.232926 0.239611 0.230537 0.233657 0.260104 0.242089 0.236824 0.249473 0.246749 0.231903 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 O O O N C C C C C C C C C C C C C -0.207675 -0.163583 -0.144804 0.023512 0.061372 0.176165 0.265752 0.206748 -0.018702 0.015250 -0.171401 -0.168373 0.484355 -0.213667 -0.079151 -0.121183 0.055385 0.00000 5.96020311e-01 1.23876711e+00 -1.41839831e+00 2.29691045e+02 -1.10228096e+01 1.63688437e+02 1.43935520e+00 4.56209397e-01 8.46859380e+01 -6.5831 -5.7812 -5.5943 -0.0009 -0.0006 -0.0004 46.4073 68.0248 119.0315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3980 68.0238 119.0301 166.5720 173.5498 187.4513 196.1836 223.0055 230.5237 269.4465 285.0172 338.8696 373.8629 416.7298 432.7631 441.9603 498.3586 520.9234 543.6123 561.9616 571.1748 612.1936 624.7807 645.0201 696.7758 736.0754 755.9298 781.3718 786.1482 798.8066 807.2316 832.9068 846.8858 853.5647 870.1049 940.5553 940.8054 956.3906 990.6930 1030.7765 1035.4178 1071.1620 1096.9457 1101.0667 1109.7862 1144.4152 1164.1094 1212.1139 1217.1568 1253.5456 1288.5407 1294.6859 1344.5600 1366.1885 1389.0470 1396.1234 1403.2951 1427.5707 1437.1489 1450.1354 1457.8394 1463.8723 1473.8580 1510.3871 1553.7828 1593.8668 1623.3109 2992.5454 3005.4450 3083.8926 3103.7947 3104.9114 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