Gaussian 09 GINC-KIMIK2032 CBGUSER 000264849 EM64L-G09RevD.01 5-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 236.1806999999999 0 1 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,6,9,5,8,4,3,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s3;s3s4;s2s4;s7;s1s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28380.inp" -scrdir="/scratch/" chk=000264849.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 000264849 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 16 16 12 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 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 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 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 (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 1 1 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 9 7 5 6 6 7 9 10 11 20 8 12 13 21 14 22 15 23 17 24 18 25 16 26 16 27 28 19 29 19 30 31 1.4228 1.3829 1.2155 1.453 1.3728 1.4447 1.4733 1.3788 1.4065 1.4067 1.0746 1.4978 1.4013 1.4017 1.0716 1.3967 1.0889 1.3957 1.0912 1.3974 1.0905 1.3978 1.0915 1.3986 1.0894 1.3992 1.0894 1.0889 1.3993 1.0887 1.3987 1.0889 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 6 6 7 3 3 10 3 3 4 2 2 4 7 7 12 1 1 4 5 5 14 5 5 15 8 8 17 8 8 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 5 6 6 7 9 9 10 11 11 4 20 20 4 8 8 12 13 13 4 21 21 14 22 22 15 23 23 17 24 24 18 25 25 16 26 26 16 27 27 15 28 28 19 29 29 19 30 30 18 31 31 106.1486 114.9786 109.4481 135.5731 127.5371 106.6414 125.7987 119.7087 120.5655 119.7258 107.09 128.065 124.8411 121.3091 121.4253 117.2644 120.8821 118.8907 120.2003 110.6684 114.2541 135.0772 119.8613 120.2153 119.9232 119.9836 119.6315 120.3848 119.7693 120.0885 120.1403 119.8077 119.7519 120.4388 120.2803 119.7676 119.9521 120.1858 119.8306 119.9836 119.9631 120.0259 120.0109 120.0707 119.924 120.0051 120.0173 119.8951 120.086 120.1264 119.9274 119.9457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 1 1 6 6 1 1 5 5 7 7 9 9 6 6 9 9 6 6 7 7 3 3 11 11 3 3 10 10 2 2 4 4 7 7 13 13 7 7 12 12 5 5 22 22 5 5 23 23 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 9 9 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 6 4 21 10 11 10 11 4 20 4 20 3 20 3 20 2 8 2 8 1 21 1 21 14 22 14 22 15 23 15 23 12 13 12 13 17 24 17 24 18 25 18 25 16 26 16 26 16 27 16 27 19 29 19 29 19 30 19 30 15 28 15 28 14 28 14 28 18 31 18 31 17 31 17 31 -179.7286 0.4124 -0.6096 179.5653 176.2655 -3.7599 -3.9243 176.0502 -0.0739 -179.3703 -179.8914 0.8122 -178.6223 0.7028 -0.2946 179.0305 163.4279 -16.1766 -14.5966 165.799 0.5682 -179.6577 178.9333 -1.2926 179.8918 -0.2344 -0.083 179.7908 -179.9102 0.1464 0.0644 -179.8791 131.7522 -46.3636 -48.6438 133.2404 -178.662 0.8402 -0.5707 178.9314 179.199 -0.3547 1.07 -178.4837 0.0392 179.9864 -179.835 0.1123 -0.0017 -179.9867 179.9413 -0.0437 -0.2041 179.6432 -179.706 0.1412 -0.7939 179.6529 178.7566 -0.7965 0.0237 179.9846 -179.9235 0.0375 -0.0425 179.9966 179.9425 -0.0185 0.4791 -179.7935 -179.368 0.3594 0.0223 -179.7051 179.5746 -0.1528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8320 LenP2D= 27235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.73D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00640 0.01478 0.01670 0.01761 0.01816 0.01874 0.02010 0.02057 0.02072 0.02074 0.02085 0.02096 0.02099 0.02101 0.02104 0.02108 0.02112 0.02113 0.02114 0.02121 0.02126 0.02132 0.02258 0.02544 0.02657 0.04270 0.04842 0.14944 0.15843 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16016 0.16125 0.21929 0.21998 0.22005 0.22065 0.22812 0.23432 0.23678 0.23934 0.24213 0.24973 0.25193 0.25446 0.27940 0.29594 0.33792 0.34645 0.34706 0.34752 0.34883 0.34887 0.34912 0.34937 0.34939 0.34959 0.35197 0.36789 0.37076 0.37435 0.38622 0.39923 0.40813 0.41546 0.41654 0.41748 0.42140 0.44412 0.44907 0.45298 0.45545 0.45801 0.45890 0.46075 0.46280 0.48404 0.49326 0.53491 0.75225 RFO step: Lambda=-8.37956361D-08. 1 2 3 0.00222050 0.00000266 0.00000000 0.00000159 0.00000005 0.00000005 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 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 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 2.69579 2.62866 2.40682 2.76228 2.62549 2.74647 2.81025 2.63154 2.69021 2.68921 2.05499 2.84017 2.68544 2.68576 2.05191 2.66234 2.07072 2.66415 2.06767 2.66837 2.06912 2.66185 2.06943 2.67522 2.07031 2.67319 2.07028 2.06994 2.67258 2.07031 2.67688 2.07004 2.07078 1.87196 2.04319 1.89015 2.34985 2.27794 1.85278 2.15085 2.09859 2.10939 2.07521 1.88382 2.19879 2.19946 2.09097 2.09697 2.09524 2.14280 2.05821 2.08084 1.92589 2.04299 2.31429 2.10234 2.09375 2.08709 2.10084 2.08103 2.10132 2.09860 2.09402 2.08977 2.10245 2.06393 2.11679 2.10055 2.08805 2.09459 2.10193 2.08704 2.09422 2.08550 2.09813 2.09955 2.09686 2.09157 2.09473 2.09479 2.09421 2.09418 2.09256 2.09495 2.09564 -3.12466 0.01651 -0.01733 3.12883 3.12762 -0.01440 -0.01342 3.12775 -0.00965 -3.10284 3.13142 0.03823 -3.08166 0.01150 -0.00080 3.09237 2.72126 -0.41611 -0.35058 2.79524 0.01134 -3.13578 3.09775 -0.04938 3.14064 -0.00280 -0.00054 3.13920 -3.14030 0.00203 0.00088 -3.13997 2.65514 -0.43060 -0.49069 2.70675 -3.09411 0.00458 -0.00906 3.08964 3.11063 -0.02429 0.02284 -3.11208 -0.00027 3.14054 -3.14002 0.00079 -0.00042 -3.14148 3.14043 -0.00063 -0.01044 3.12303 -3.10923 0.02423 -0.01707 3.12943 3.11764 -0.01904 0.00074 -3.14150 -3.14007 0.00088 -0.00040 -3.14134 3.14066 -0.00029 0.01636 -3.13452 -3.11709 0.01521 -0.00263 -3.13493 3.13405 0.00175 -0.00001 -0.00006 0.00006 0.00001 -0.00003 0.00001 -0.00008 0.00002 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00001 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 -0.00002 0.00007 0.00018 -0.00004 0.00003 -0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00009 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00002 -0.00010 -0.00005 0.00014 0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00027 -0.00035 0.00042 0.00027 0.00070 0.00074 0.00081 0.00085 0.00016 0.00011 0.00006 0.00001 0.00008 0.00013 0.00009 0.00014 -0.00006 0.00001 -0.00008 0.00000 -0.00032 -0.00013 -0.00031 -0.00012 0.00007 0.00010 0.00004 0.00007 -0.00004 -0.00005 -0.00001 -0.00001 0.00032 0.00006 0.00025 -0.00001 0.00003 0.00018 0.00029 0.00045 -0.00006 0.00004 -0.00031 -0.00021 -0.00004 0.00001 -0.00007 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00010 -0.00022 -0.00026 0.00010 0.00005 0.00000 -0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00015 0.00001 -0.00011 0.00005 0.00013 -0.00003 0.00019 0.00002 -0.00002 -0.00004 -0.00002 0.00003 -0.00004 0.00006 -0.00014 0.00001 -0.00001 -0.00001 0.00000 -0.00016 0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 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-0.00007 -0.00006 0.00006 0.00004 0.00003 0.00001 0.00020 -0.00005 0.00017 -0.00008 -0.00009 0.00015 -0.00017 0.00008 -0.00004 0.00003 0.00017 -0.00002 -0.00001 0.00002 -0.00018 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00013 0.00002 0.00011 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00012 0.00008 -0.00016 0.00010 0.00004 -0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00009 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00044 -0.00103 0.00083 0.00062 0.00249 0.00262 0.00327 0.00340 0.00084 0.00071 0.00010 -0.00003 -0.00036 -0.00023 -0.00033 -0.00020 0.00076 0.00062 0.00073 0.00060 -0.00032 -0.00007 -0.00030 -0.00005 0.00027 0.00045 0.00014 0.00032 -0.00018 -0.00018 -0.00005 -0.00005 -0.00104 -0.00072 -0.00090 -0.00059 0.00031 0.00029 -0.00001 -0.00003 -0.00021 -0.00020 0.00010 0.00011 -0.00013 0.00000 -0.00030 -0.00018 -0.00006 -0.00001 -0.00006 -0.00001 -0.00006 -0.00007 -0.00005 -0.00006 -0.00012 -0.00010 -0.00012 -0.00010 0.00002 0.00005 -0.00011 -0.00008 0.00007 0.00004 0.00003 0.00000 0.00005 -0.00004 0.00006 -0.00003 0.00004 0.00013 0.00002 0.00011 2.69575 2.62869 2.40698 2.76226 2.62548 2.74649 2.81007 2.63154 2.69021 2.68921 2.05498 2.84010 2.68545 2.68569 2.05189 2.66232 2.07071 2.66415 2.06767 2.66837 2.06912 2.66187 2.06943 2.67523 2.07031 2.67318 2.07027 2.06994 2.67258 2.07031 2.67687 2.07003 2.07077 1.87198 2.04320 1.89017 2.34982 2.27781 1.85281 2.15096 2.09861 2.10938 2.07520 1.88380 2.19879 2.19948 2.09102 2.09684 2.09532 2.14264 2.05831 2.08089 1.92586 2.04296 2.31435 2.10235 2.09374 2.08709 2.10085 2.08103 2.10131 2.09860 2.09401 2.08978 2.10240 2.06402 2.11674 2.10055 2.08805 2.09458 2.10193 2.08703 2.09423 2.08550 2.09812 2.09956 2.09684 2.09157 2.09475 2.09481 2.09417 2.09419 2.09256 2.09494 2.09565 -3.12510 0.01549 -0.01651 3.12945 3.13010 -0.01178 -0.01015 3.13116 -0.00881 -3.10213 3.13152 0.03820 -3.08202 0.01127 -0.00113 3.09216 2.72202 -0.41549 -0.34985 2.79583 0.01103 -3.13585 3.09744 -0.04943 3.14091 -0.00235 -0.00040 3.13952 -3.14047 0.00186 0.00083 -3.14002 2.65410 -0.43132 -0.49159 2.70617 -3.09380 0.00488 -0.00907 3.08961 3.11042 -0.02449 0.02294 -3.11197 -0.00040 3.14054 -3.14032 0.00061 -0.00048 -3.14149 3.14037 -0.00065 -0.01050 3.12296 -3.10928 0.02417 -0.01719 3.12934 3.11752 -0.01914 0.00076 -3.14145 -3.14017 0.00080 -0.00032 -3.14130 3.14069 -0.00029 0.01641 -3.13456 -3.11704 0.01518 -0.00259 -3.13480 3.13407 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.009901 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.042905e-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 R32 R33 1 1 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 9 7 5 6 6 7 9 10 11 20 8 12 13 21 14 22 15 23 17 24 18 25 16 26 16 27 28 19 29 19 30 31 1.4265 1.391 1.2736 1.4617 1.3893 1.4534 1.4871 1.3926 1.4236 1.4231 1.0875 1.503 1.4211 1.4212 1.0858 1.4088 1.0958 1.4098 1.0942 1.412 1.0949 1.4086 1.0951 1.4157 1.0956 1.4146 1.0955 1.0954 1.4143 1.0956 1.4165 1.0954 1.0958 -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 = -0.0001|-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 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 3 1 1 5 6 6 7 3 3 10 3 3 4 2 2 4 7 7 12 1 1 4 5 5 14 5 5 15 8 8 17 8 8 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 5 6 6 7 9 9 10 11 11 4 20 20 4 8 8 12 13 13 4 21 21 14 22 22 15 23 23 17 24 24 18 25 25 16 26 26 16 27 27 15 28 28 19 29 29 19 30 30 18 31 31 107.2556 117.066 108.2975 134.6365 130.5163 106.1566 123.2348 120.2403 120.8589 118.9008 107.9352 125.9814 126.0195 119.8036 120.1474 120.0485 122.7736 117.9268 119.2235 110.3456 117.0549 132.5989 120.4554 119.9633 119.5813 120.3691 119.2344 120.3965 120.2411 119.9783 119.7352 120.4614 118.2544 121.283 120.3524 119.6366 120.011 120.4319 119.5783 119.9898 119.4904 120.2141 120.2954 120.1411 119.8379 120.0194 120.0226 119.9892 119.9876 119.8946 120.0317 120.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 3 3 1 1 6 6 1 1 5 5 7 7 9 9 6 6 9 9 6 6 7 7 3 3 11 11 3 3 10 10 2 2 4 4 7 7 13 13 7 7 12 12 5 5 22 22 5 5 23 23 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 9 9 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 6 4 21 10 11 10 11 4 20 4 20 3 20 3 20 2 8 2 8 1 21 1 21 14 22 14 22 15 23 15 23 12 13 12 13 17 24 17 24 18 25 18 25 16 26 16 26 16 27 16 27 19 29 19 29 19 30 19 30 15 28 15 28 14 28 14 28 18 31 18 31 17 31 17 -179.0298 0.9462 -0.9932 179.269 179.1993 -0.8249 -0.7688 179.2071 -0.5528 -177.7794 179.4173 2.1906 -176.5662 0.6592 -0.0457 177.1796 155.9167 -23.8413 -20.0868 160.1552 0.6499 -179.6672 177.4877 -2.8294 179.9456 -0.1605 -0.0308 179.8631 -179.9257 0.1166 0.0505 -179.9072 152.1285 -24.6717 -28.1144 155.0854 -177.2793 0.2626 -0.5189 177.0231 178.2259 -1.3917 1.3086 -178.309 -0.0156 179.9397 -179.9099 0.0454 -0.024 -179.9935 179.9331 -0.0363 -0.5979 178.9363 -178.1459 1.3884 -0.9782 179.3034 178.6276 -1.0908 0.0424 -179.9945 -179.9126 0.0504 -0.0227 -179.9857 179.9467 -0.0164 0.9372 -179.5949 -178.5962 0.8717 -0.1505 -179.6182 179.5678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,6,9,5,8,4,3,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s3;s3s4;s2s4;s7;s1s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.260028 0.000000 1.422822 4.590632 0.000000 2.271432 2.347182 2.266594 0.000000 2.425232 6.039872 1.453027 3.713217 0.000000 2.282470 3.685477 1.372796 1.444715 2.616272 0.000000 3.693124 1.215548 3.700105 1.473259 5.123748 2.617499 0.000000 4.776412 2.370573 4.387286 2.536878 5.668551 3.065080 1.497832 0.000000 1.382862 2.925380 2.243035 1.378811 3.586020 2.264785 2.539299 3.834972 0.000000 3.723937 6.804015 2.472887 4.501819 1.406497 3.142158 5.757118 5.973946 4.715076 0.000000 2.771534 6.902591 2.483752 4.660684 1.406727 3.824611 6.128886 6.860180 4.138636 2.432951 0.000000 5.039865 3.508696 4.443741 3.073048 5.551851 3.179229 2.522259 1.401304 4.334427 5.694446 6.777660 0.000000 5.921558 2.952079 5.502768 3.680447 6.738606 4.161567 2.497436 1.401749 4.948098 6.919627 7.974049 2.429961 0.000000 4.849951 8.187786 3.752487 5.875036 2.425963 4.535450 7.151884 7.347798 5.975094 1.396719 2.799472 6.998730 8.266647 0.000000 4.166733 8.269016 3.759705 5.996801 2.426805 5.030220 7.452711 8.081401 5.533240 2.801686 1.395730 7.901267 9.163286 2.422491 0.000000 5.029482 8.837916 4.255268 6.510330 2.802265 5.319545 7.897417 8.295265 6.318492 2.424239 2.422709 7.999326 9.294465 1.398612 1.399159 0.000000 6.338048 4.699136 5.585127 4.417341 6.533158 4.320951 3.800433 2.420899 5.709551 6.421102 7.824563 1.397367 2.800249 7.626968 8.835944 8.751497 0.000000 7.055539 4.303080 6.453964 4.857213 7.560464 5.082056 3.784855 2.422086 6.186389 7.520429 8.874314 2.801539 1.397750 8.795752 9.972871 9.940535 2.424686 0.000000 7.233796 5.018815 6.488985 5.154540 7.469702 5.147756 4.291815 2.794302 6.505470 7.296099 8.807484 2.422884 2.421979 8.502105 9.824142 9.691182 1.399341 1.398665 0.000000 3.328840 4.145748 2.204166 2.239592 3.077792 1.074580 2.970099 2.879485 3.297352 3.119316 4.434881 2.786743 3.822027 4.481809 5.475489 5.496962 3.670796 4.500604 4.436933 0.000000 2.068369 2.994380 3.227375 2.267570 4.465882 3.330580 3.031262 4.464802 1.071617 5.685041 4.783368 5.068917 5.503515 6.886974 6.166635 7.093754 6.463538 6.809185 7.217989 4.346591 0.000000 4.096127 6.480985 2.693810 4.294303 2.169224 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4.967854 6.044006 1.094930 3.445897 6.260999 7.142937 7.244052 2.174035 3.923826 3.439164 2.405423 4.728022 4.337898 6.302716 0.000000 6.303416 2.534814 6.217698 4.084801 7.564607 4.968949 2.668539 2.166273 5.120579 7.952381 8.700999 3.434421 1.095098 9.337293 9.981486 10.273502 3.920889 2.187542 3.448150 4.921894 5.367466 7.315644 8.686181 4.337989 0.000000 5.896454 8.966354 4.670663 6.663243 3.448241 5.241322 7.874677 8.030056 6.939047 2.170623 3.921187 7.405333 9.170958 1.095562 3.439182 2.180788 8.038749 9.679235 9.162062 4.926729 7.932972 2.491540 5.015334 6.670560 9.791248 0.000000 4.880827 9.084588 4.677680 6.891715 3.447323 6.014949 8.377265 9.212832 6.271734 3.919536 2.170842 8.979210 10.517346 3.439194 1.095543 2.179575 10.086972 11.469983 11.276806 6.503802 6.826281 5.015290 2.504227 8.094058 10.862659 4.347170 0.000000 6.188583 10.022469 5.402871 7.683702 3.941155 6.451656 9.090844 9.583140 7.497290 3.442610 3.443917 9.104199 10.831774 2.182806 2.182706 1.095366 9.955880 11.547385 11.146949 6.528549 8.300101 4.342664 4.349974 8.250029 11.333955 2.514856 2.514762 0.000000 6.895603 5.785298 6.092073 5.141971 6.892380 4.913538 4.738829 3.447821 6.386443 6.639529 8.203570 2.175664 3.921613 7.753729 9.125545 8.934578 1.095561 3.443464 2.179617 4.252994 7.144656 5.764191 8.619138 2.500319 5.016139 7.847854 10.136991 9.827512 0.000000 8.242356 4.912405 7.847465 5.963292 9.041221 6.471922 4.679408 3.448146 7.200079 9.097829 10.332459 3.924808 2.174061 10.403282 11.496265 11.536682 3.442841 1.095415 2.181206 6.050299 7.605088 8.245820 10.505278 5.019203 2.524861 10.631159 12.473248 12.536850 4.348642 0.000000 8.470791 6.135238 7.792298 6.355031 8.761984 6.445602 5.435027 3.933742 7.684877 8.548642 10.120350 3.441828 3.439603 9.724274 11.127956 10.958105 2.179956 2.182434 1.095810 5.786012 8.300088 7.599407 10.471261 4.342943 4.356709 9.785046 12.156912 11.876893 2.510841 2.513137 0.000000 0.8404804 0.1716491 0.1463381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8236 LenP2D= 26850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.103052844719 -804.111082751239 -0.008029906520 -804.284597664167 -0.173514912927 -804.320314729938 -0.035717065772 -804.372713603852 -0.052398873913 -804.374500353406 -0.001786749554 -804.374901409153 -0.000401055748 -804.374987753298 -0.000086344145 -804.374999972272 -0.000012218974 -804.375078485085 -0.000078512813 -804.375078202754 0.000000282331 -804.375078713579 -0.000000510826 -804.375078746126 -0.000000032546 -804.375078767704 -0.000000021578 -804.375078768838 -0.000000001134 -804.375078768881 -0.000000000044 -804.375078768894 -0.000000000013 -804.375078769 17 8.012663635125e+02 -4.334952459884e+03 1.498300570266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36228717e-01 1.26496783e+00 4.98773685e-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 8 8 6 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 0.001466349 0.003509869 0.002545368 0.037701194 -0.067411735 -0.018922349 -0.017104315 -0.000640806 -0.001200188 0.002061798 0.006121320 0.001977219 0.010763904 -0.002093192 -0.000440206 0.003999653 -0.003476631 -0.003274143 -0.029368758 0.053718722 0.015219873 -0.005517348 -0.007621735 -0.000947946 -0.004368635 -0.006677842 -0.004749994 0.002819441 0.004552584 0.003590798 -0.002086253 -0.007752849 -0.006155266 -0.007009647 0.004013404 -0.004230804 0.005359573 -0.007513166 0.003484881 0.002612803 0.008092577 0.006481723 -0.007089479 -0.004314821 -0.004098569 -0.011332219 0.004441534 0.002250369 -0.001525854 0.009253910 -0.004707743 0.007060128 -0.003390242 0.006630139 0.005631206 0.009458497 0.003241293 0.001099386 0.007105333 0.005333942 0.006240644 -0.008383121 -0.005474619 0.003694626 0.001591247 0.001833370 0.000462696 -0.001185277 -0.000917170 -0.002534335 0.000369793 -0.002322482 -0.000296924 -0.002702712 0.000204355 -0.000182014 0.003306584 0.002639444 -0.003378305 -0.001633346 -0.001673082 -0.003979910 0.001902701 0.001080129 -0.000595777 0.004244916 -0.002021585 0.003120977 -0.000388776 0.003229051 0.002275396 0.003503261 0.001394195 0.067411735 0.011548210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.385850096681 -804.385907426474 -0.000057329793 -804.385910222595 -0.000002796121 -804.385910252562 -0.000000029966 -804.385910432117 -0.000000179555 -804.385910523371 -0.000000091254 -804.385910537937 -0.000000014566 -804.385910538628 -0.000000000691 -804.385910538888 -0.000000000260 -804.385910538916 -0.000000000028 -804.385910538916 0.000000000000 -804.385910539 11 8.003531404816e+02 -4.297543434591e+03 1.480167656017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 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 -18.845624 -18.752594 -9.995755 -9.976584 -9.971582 -9.935359 -9.929902 -9.927120 -9.923131 -9.923089 -9.922924 -9.920801 -9.919053 -9.918520 -9.917313 -9.916647 -9.915239 -9.914939 -9.914035 -1.034342 -0.946543 -0.790937 -0.790463 -0.754237 -0.725567 -0.699708 -0.688202 -0.684697 -0.666897 -0.607683 -0.574702 -0.567398 -0.559090 -0.544532 -0.526445 -0.506740 -0.485135 -0.462480 -0.453297 -0.427835 -0.421197 -0.416702 -0.412151 -0.402472 -0.394528 -0.388162 -0.387639 -0.384353 -0.379855 -0.361309 -0.356012 -0.337999 -0.335434 -0.326973 -0.320612 -0.319355 -0.311021 -0.307377 -0.269089 -0.257156 -0.240983 -0.239073 -0.235908 -0.207340 -0.199035 -0.104325 -0.077608 -0.050619 -0.047020 -0.038174 0.004669 0.041799 0.060052 0.082959 0.089333 0.096162 0.101992 0.106392 0.113985 0.121206 0.125801 0.131399 0.132475 0.136615 0.148064 0.151797 0.161106 0.173564 0.186524 0.188208 0.195687 0.207145 0.210919 0.215496 0.223893 0.233779 0.238579 0.249052 0.257297 0.262024 0.270403 0.272765 0.277156 0.289326 0.294150 0.298898 0.301699 0.308112 0.316254 0.322080 0.325843 0.332217 0.341716 0.342803 0.353909 0.356303 0.361880 0.371075 0.374260 0.376254 0.378035 0.383670 0.385306 0.386513 0.397241 0.400920 0.405930 0.414296 0.424859 0.427144 0.429956 0.437311 0.444954 0.456203 0.469321 0.473512 0.478127 0.492952 0.501808 0.508080 0.516957 0.529243 0.548200 0.554095 0.582679 0.604180 0.605899 0.615860 0.618701 0.630710 0.642881 0.648585 0.660310 0.667257 0.690670 0.716857 0.718652 0.745710 0.779134 0.786354 0.794395 0.826860 0.844714 0.876280 0.889731 0.903498 0.914279 0.918185 0.933262 0.938181 0.958460 0.965352 0.977070 1.012798 1.022193 1.041340 1.048440 1.056895 1.073436 1.112354 1.124886 1.131873 1.160992 1.183188 1.191209 1.253275 1.262471 1.264596 1.323664 1.328122 1.395325 1.478526 1.492467 1.675701 1.736471 22.249099 22.385436 22.456872 22.477475 22.529116 22.541538 22.545513 22.583734 22.592417 22.627382 22.660500 22.669798 22.674989 22.704600 22.742117 22.765178 22.774520 41.500340 41.548397 29.115558 29.117244 15.955121 15.954461 15.954883 15.953893 15.952747 15.953466 15.955965 15.952883 15.954360 15.955741 15.955606 15.954531 15.954521 15.955649 15.955661 15.956124 15.954692 2.492432 2.600924 1.519097 1.513879 1.792436 1.681819 1.658987 1.618719 1.614039 1.750498 1.728349 1.552538 1.532707 1.458657 1.597017 1.532031 1.290941 1.219974 1.246332 1.429504 1.481847 1.438447 1.442810 1.463303 1.496829 1.426709 1.318052 1.336957 1.246110 1.399058 1.450385 1.959801 1.045102 1.930144 1.281086 1.477886 1.566491 1.424546 1.495091 1.420391 1.433625 1.193563 1.312842 1.143289 2.135786 1.562432 1.838812 1.561586 1.392342 1.376970 1.565009 1.748317 1.719020 1.958614 1.477954 1.212486 1.644283 1.340105 1.678011 1.769258 1.155009 1.218276 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85926 0.95739 0.89494 1.13334 1.11148 1.17383 0.27172 0.30964 0.39041 1.13255 0.85914 0.97572 0.87478 1.29507 1.09040 0.97394 0.41031 0.25630 0.35748 1.17444 0.81380 0.77045 0.37818 0.96862 0.75951 0.80530 -0.10416 0.05325 0.14184 1.17431 0.81393 0.75068 0.42675 0.91197 0.87190 0.84651 -0.13818 -0.04687 0.10695 1.17433 0.81386 0.75368 0.46114 0.89928 0.87753 0.83926 -0.11697 -0.07018 0.05498 1.17428 0.81398 0.74067 0.59359 0.89190 0.89517 0.85859 0.05001 0.23053 0.24010 1.17458 0.81366 0.78392 0.42917 0.91115 0.86785 0.70139 0.08202 0.07025 0.19780 1.17437 0.81386 0.75483 0.44972 0.89035 0.90612 0.80617 -0.07079 -0.18304 0.14942 1.17445 0.81401 0.77137 0.53876 0.72933 0.92540 0.88077 0.08318 0.16088 0.19289 1.17437 0.81402 0.75015 0.56090 0.93581 0.86020 0.81805 0.12472 0.14097 0.19698 1.17437 0.81403 0.75153 0.55335 0.90804 0.88342 0.82210 0.02893 0.20739 0.22082 1.17440 0.81397 0.75384 0.56840 0.90850 0.90997 0.78875 0.19174 0.02705 0.23012 1.17441 0.81400 0.75564 0.56039 0.87362 0.95787 0.77107 0.08747 0.16364 0.19770 1.17441 0.81411 0.75446 0.52839 0.91068 0.87547 0.81841 -0.03666 0.18826 0.20943 1.17441 0.81413 0.75429 0.53459 0.93205 0.86100 0.81133 0.09905 0.08054 0.16814 1.17442 0.81416 0.75601 0.53031 0.93228 0.85960 0.80820 0.12119 0.09073 0.15418 1.17441 0.81413 0.75452 0.52926 0.88193 0.93651 0.78792 0.01839 0.15015 0.19642 1.17441 0.81413 0.75468 0.53755 0.90507 0.91097 0.78985 0.16932 -0.04714 0.22569 1.17444 0.81413 0.75840 0.53755 0.88959 0.92959 0.77407 0.08992 0.07047 0.19088 0.51129 0.20931 0.50711 0.20264 0.51731 0.25640 0.51353 0.22401 0.51563 0.21991 0.51076 0.21609 0.51584 0.25526 0.51582 0.25431 0.51551 0.25243 0.51550 0.25232 0.51530 0.25105 0.51538 0.25099 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 O O C 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 -0.234407 -0.225689 0.238775 0.282050 0.313101 -0.488820 -0.031774 0.308994 -0.271044 -0.376168 -0.363971 -0.366734 -0.355803 -0.236974 -0.229553 -0.241083 -0.243633 -0.234535 -0.229044 0.279405 0.290252 0.226292 0.262465 0.264455 0.273155 0.228899 0.229868 0.232064 0.232180 0.233648 0.233627 0.00000 -4.33810789e-01 1.41051876e+00 3.78813780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1026 3.5852 0.9628 3.8725 -94.8792 -107.7450 -110.4837 8.6193 5.8454 3.8681 9.4901 -3.3757 -6.1144 8.6193 5.8454 3.8681 -28.0391 37.3647 23.3733 -10.4416 51.2347 46.4380 0.0915 -4.1734 13.2685 -22.4935 -6804.3702 -1333.9946 -438.6559 69.7792 187.8325 112.6967 -191.0049 -70.1675 -207.3628 -1483.4465 -1423.1339 -274.8282 1.1070 -19.4369 -16.1777 0 -804.3859105 3.556E-9 2.993E-5 7.0556706,-2.5097416,-4.545929,6.4082692,4.3459069,2.8758306 C01 [X(C17H12O2)] -0.4338108 1.4105188 0.3788138 @ 0.000036282 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-0.000000936 0.000005545 -0.000002359 -0.000000543 0.000002253 -0.000002440 0.000009135 -0.000006494 -0.000002530 0.000000068 -0.000004189 -0.000005566 -0.000000428 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,6,9,5,8,4,3,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s3;s3s4;s2s4;s7;s1s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264849 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,6,9,5,8,4,3,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s3;s3s4;s2s4;s7;s1s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29054.inp" -scrdir="/scratch/" chk=000264849-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 000264849 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 16 16 12 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 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 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 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 (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| 0.000122 0.000036 0.037540 0.012586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.669880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.6367227253 214 504 214 65 65 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 31 31 31 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 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,6,9,5,8,4,3,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s3;s3s4;s2s4;s7;s1s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254473 0.000000 1.426550 4.639293 0.000000 2.284982 2.390909 2.299172 0.000000 2.463605 6.092400 1.461735 3.751306 0.000000 2.282502 3.749939 1.389347 1.453372 2.630731 0.000000 3.705746 1.273631 3.757141 1.487120 5.187140 2.670601 0.000000 4.854004 2.409095 4.547792 2.590124 5.848232 3.228157 1.502953 0.000000 1.391029 2.911009 2.268761 1.392552 3.631563 2.275487 2.533915 3.862302 0.000000 3.774536 6.878974 2.501863 4.542078 1.423597 3.164108 5.832071 6.181411 4.769459 0.000000 2.841239 6.965203 2.509125 4.729923 1.423067 3.862647 6.213848 7.050098 4.215673 2.451517 0.000000 5.078679 3.666913 4.502084 3.077815 5.611450 3.206300 2.567224 1.421076 4.364308 5.729786 6.882484 0.000000 6.111760 2.857012 5.845492 3.827905 7.137527 4.513504 2.505918 1.421244 5.030538 7.405096 8.353103 2.451836 0.000000 4.922021 8.272039 3.794212 5.930639 2.458589 4.570377 7.239366 7.569146 6.048646 1.408849 2.825631 7.048907 8.777744 0.000000 4.251001 8.344294 3.799111 6.075741 2.457900 5.077994 7.550002 8.292304 5.623949 2.823997 1.409809 8.011915 9.589424 2.444758 0.000000 5.120839 8.929215 4.307508 6.589741 2.845789 5.372371 8.002247 8.526585 6.413624 2.450437 2.451310 8.092360 9.785834 1.415668 1.414591 0.000000 6.447952 4.829257 5.756627 4.475969 6.729438 4.465905 3.852607 2.456533 5.775829 6.624057 8.050490 1.412043 2.826212 7.849419 9.082609 9.002402 0.000000 7.284950 4.247900 6.852049 5.017672 8.038478 5.473933 3.810768 2.456393 6.291575 8.107664 9.331784 2.829393 1.408589 9.422978 10.492492 10.541696 2.450255 0.000000 7.431207 5.065623 6.816354 5.281750 7.862077 5.456228 4.339360 2.837934 6.607009 7.763180 9.199727 2.449395 2.446920 9.004625 10.266084 10.187556 1.414268 1.416546 0.000000 3.334954 4.262996 2.210920 2.270172 3.059692 1.087456 3.069291 3.130647 3.326391 3.091950 4.441173 2.842405 4.316233 4.464012 5.483216 5.501116 3.882992 5.054220 4.876337 0.000000 2.118484 2.902084 3.279151 2.272693 4.549459 3.351082 2.976357 4.415550 1.085823 5.772953 4.910206 5.078670 5.442040 7.000678 6.310635 7.237302 6.479182 6.766655 7.212558 4.382848 0.000000 4.137983 6.562698 2.725141 4.322260 2.187593 2.869782 5.429373 5.543784 4.866184 1.095776 3.447761 5.002709 6.694691 2.170203 3.919747 3.439737 5.766682 7.273549 6.864828 2.436469 5.933067 0.000000 2.465385 6.709281 2.723771 4.653027 2.177890 4.105292 6.122699 7.139617 3.838225 3.441405 1.094164 7.119430 8.435015 3.919784 2.178480 3.444230 8.381787 9.518534 9.497360 4.887259 4.325765 4.350871 0.000000 4.431521 3.993973 3.794792 2.785258 4.815744 2.663948 2.799573 2.184785 3.930058 4.967853 6.044007 1.094930 3.445897 6.260999 7.142937 7.244053 2.174035 3.923826 3.439164 2.405423 4.728022 4.337899 6.302715 0.000000 6.303417 2.534815 6.217698 4.084801 7.564607 4.968949 2.668539 2.166273 5.120579 7.952381 8.700999 3.434421 1.095098 9.337294 9.981486 10.273503 3.920890 2.187542 3.448150 4.921894 5.367467 7.315644 8.686181 4.337990 0.000000 5.896454 8.966354 4.670663 6.663244 3.448241 5.241321 7.874677 8.030056 6.939047 2.170623 3.921188 7.405332 9.170958 1.095562 3.439183 2.180788 8.038748 9.679235 9.162061 4.926729 7.932972 2.491539 5.015335 6.670560 9.791248 0.000000 4.880827 9.084588 4.677680 6.891716 3.447322 6.014948 8.377265 9.212832 6.271735 3.919536 2.170842 8.979210 10.517346 3.439194 1.095543 2.179575 10.086972 11.469983 11.276806 6.503802 6.826281 5.015290 2.504228 8.094058 10.862659 4.347170 0.000000 6.188583 10.022468 5.402871 7.683702 3.941154 6.451655 9.090844 9.583140 7.497290 3.442611 3.443917 9.104199 10.831774 2.182806 2.182706 1.095365 9.955880 11.547385 11.146949 6.528549 8.300101 4.342664 4.349975 8.250029 11.333956 2.514857 2.514761 0.000000 6.895603 5.785299 6.092073 5.141971 6.892380 4.913538 4.738830 3.447822 6.386443 6.639529 8.203570 2.175664 3.921614 7.753729 9.125545 8.934579 1.095561 3.443464 2.179617 4.252994 7.144657 5.764191 8.619138 2.500320 5.016139 7.847854 10.136991 9.827512 0.000000 8.242355 4.912404 7.847464 5.963291 9.041221 6.471922 4.679408 3.448146 7.200078 9.097828 10.332458 3.924808 2.174061 10.403282 11.496264 11.536682 3.442842 1.095415 2.181207 6.050298 7.605088 8.245820 10.505277 5.019202 2.524860 10.631158 12.473247 12.536849 4.348642 0.000000 8.470791 6.135238 7.792298 6.355030 8.761984 6.445602 5.435027 3.933742 7.684876 8.548642 10.120350 3.441828 3.439603 9.724274 11.127955 10.958105 2.179956 2.182433 1.095809 5.786012 8.300088 7.599407 10.471261 4.342943 4.356709 9.785045 12.156912 11.876892 2.510840 2.513137 0.000000 C17H12O2 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 0 236.1806999999999 AuxInfo=1/0/N:16,19,14,15,17,18,10,11,12,13,6,9,5,8,4,3,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s3;s3s4;s2s4;s7;s1s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8404803 0.1716491 0.1463381 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= 9591 NPrTT= 49890 LenC2= 8236 LenP2D= 26850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.127105301380 -804.060018019747 0.067087281633 -804.252035372833 -0.192017353086 -804.344508011452 -0.092472638619 -804.381008699232 -0.036500687781 -804.385049475994 -0.004040776762 -804.385724266167 -0.000674790173 -804.385843872097 -0.000119605930 -804.385865401229 -0.000021529131 -804.385955872159 -0.000090470931 -804.385955653571 0.000000218588 -804.385956208060 -0.000000554489 -804.385956305692 -0.000000097632 -804.385956349753 -0.000000044061 -804.385956352397 -0.000000002645 -804.385956352566 -0.000000000169 -804.385956352587 -0.000000000021 -804.385956352596 -0.000000000009 -804.385956353 18 8.003528457539e+02 -4.297542708970e+03 1.480167184138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604948. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 7.23D+02 1.65D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.39D+02 2.98D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 6.98D-01 8.32D-02. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 2.87D-04 1.39D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 7.91D-08 2.71D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 9.28D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 1.68D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.166 3.950 201.070 -16.108 0.070 91.124 535.280 12.910 452.117 -51.437 -2.319 158.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2005.400S Mon Mar 5 22:10:52 2018 -18.84563 -18.75260 -9.99576 -9.97658 -9.97159 -9.93537 -9.92991 -9.92712 -9.92313 -9.92309 -9.92293 -9.92081 -9.91905 -9.91853 -9.91732 -9.91666 -9.91525 -9.91495 -9.91404 -1.03435 -0.94655 -0.79094 -0.79047 -0.75424 -0.72557 -0.69971 -0.68820 -0.68470 -0.66690 -0.60769 -0.57470 -0.56740 -0.55909 -0.54454 -0.52645 -0.50675 -0.48514 -0.46249 -0.45330 -0.42784 -0.42120 -0.41671 -0.41216 -0.40248 -0.39453 -0.38816 -0.38764 -0.38435 -0.37986 -0.36131 -0.35602 -0.33801 -0.33544 -0.32698 -0.32062 -0.31936 -0.31102 -0.30738 -0.26909 -0.25716 -0.24098 -0.23908 -0.23591 -0.20734 -0.19903 -0.10433 -0.07762 -0.05062 -0.04702 -0.03818 0.00467 0.04180 0.06004 0.08294 0.08932 0.09616 0.10198 0.10639 0.11398 0.12120 0.12579 0.13140 0.13247 0.13661 0.14806 0.15179 0.16110 0.17356 0.18652 0.18819 0.19567 0.20713 0.21091 0.21547 0.22387 0.23376 0.23855 0.24902 0.25728 0.26194 0.27039 0.27274 0.27711 0.28931 0.29414 0.29885 0.30169 0.30811 0.31624 0.32205 0.32581 0.33218 0.34170 0.34279 0.35388 0.35629 0.36186 0.37106 0.37424 0.37625 0.37803 0.38365 0.38528 0.38650 0.39721 0.40088 0.40591 0.41429 0.42485 0.42713 0.42994 0.43733 0.44493 0.45617 0.46933 0.47351 0.47810 0.49296 0.50181 0.50807 0.51696 0.52925 0.54822 0.55412 0.58270 0.60417 0.60590 0.61587 0.61871 0.63072 0.64287 0.64859 0.66026 0.66727 0.69069 0.71687 0.71866 0.74571 0.77915 0.78638 0.79438 0.82684 0.84470 0.87628 0.88973 0.90349 0.91427 0.91818 0.93324 0.93814 0.95845 0.96534 0.97704 1.01277 1.02216 1.04131 1.04841 1.05684 1.07336 1.11234 1.12485 1.13184 1.16097 1.18317 1.19120 1.25325 1.26244 1.26457 1.32367 1.32812 1.39532 1.47853 1.49247 1.67569 1.73646 22.24909 22.38543 22.45687 22.47747 22.52911 22.54153 22.54550 22.58373 22.59241 22.62738 22.66050 22.66979 22.67498 22.70459 22.74211 22.76517 22.77451 41.50033 41.54839 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 O O C 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 -0.234375 -0.225654 0.238710 0.282021 0.313137 -0.488813 -0.031884 0.309083 -0.271025 -0.376153 -0.363946 -0.366723 -0.355827 -0.236927 -0.229500 -0.241119 -0.243680 -0.234512 -0.229080 0.279408 0.290237 0.226286 0.262439 0.264417 0.273173 0.228885 0.229843 0.232092 0.232198 0.233647 0.233645 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 O O C C C C C C C C C C C C C C C C C -0.234375 -0.225654 0.238710 0.282021 0.313137 -0.209405 -0.031884 0.309083 0.019212 -0.149867 -0.101507 -0.102305 -0.082654 -0.008042 0.000343 -0.009028 -0.011483 -0.000865 0.004566 0.00000 -4.26165990e-01 -1.45421505e+00 1.56691798e-01 3.09165539e+02 3.95005844e+00 2.01069534e+02 -1.61084072e+01 7.04653126e-02 9.11242133e+01 -0.0007 -0.0006 -0.0004 4.3466 6.1188 8.5775 28.8413 41.5974 49.9320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8174 41.5924 49.9316 62.4903 97.3952 125.2948 149.8901 208.6261 225.0850 263.5650 296.4205 334.1148 400.1586 401.3651 406.2128 419.6584 473.8825 491.1748 550.6173 608.5189 614.3551 615.2443 655.0519 667.0695 685.1625 695.1364 701.7488 717.0741 772.1180 787.1243 814.1132 843.6111 853.3248 863.9919 871.6943 876.5696 926.1755 947.4505 980.3767 985.2483 987.2898 988.6287 991.7096 996.7639 999.4437 1005.2753 1028.1872 1032.0985 1082.7168 1084.5936 1108.5599 1159.4153 1174.3193 1174.8389 1183.3383 1190.9219 1194.9119 1256.4820 1282.7639 1317.2107 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