Gaussian 09 GINC-KIMIK2024 CBGUSER 000251723 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20173.inp" -scrdir="/scratch/" chk=000251723.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 000251723 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 14 14 15 15 17 17 18 19 19 19 20 20 20 6 19 8 16 20 16 6 8 21 22 16 23 8 11 12 10 11 14 13 15 24 13 25 26 17 27 18 28 18 29 30 31 32 33 34 35 36 1.4358 1.4442 1.213 1.3893 1.4518 1.1981 1.5306 1.5221 1.1121 1.1127 1.5338 1.118 1.4908 1.3793 1.4278 1.4197 1.4287 1.4317 1.4318 1.4314 1.0944 1.3711 1.0925 1.0887 1.372 1.0899 1.3724 1.0887 1.4264 1.089 1.0896 1.0988 1.0916 1.0977 1.0954 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 16 6 6 6 8 8 21 1 1 1 5 5 16 8 8 11 2 2 5 10 10 11 9 9 13 7 7 9 7 7 13 10 10 12 9 9 17 10 10 18 3 3 4 14 14 18 15 15 17 1 1 1 31 31 32 3 3 3 34 34 35 1 3 5 5 5 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 19 20 8 21 22 21 22 22 5 16 23 16 23 23 11 12 12 5 7 7 11 14 14 13 15 15 9 24 24 13 25 25 12 26 26 17 27 27 18 28 28 4 6 6 18 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.4859 116.3581 113.0357 109.4271 109.7395 108.2352 110.7948 105.2996 113.2109 102.434 109.4116 112.397 110.2661 108.7986 118.5733 121.3176 120.0996 119.7035 122.001 118.2901 119.2009 119.2839 121.515 119.1297 119.1472 121.7231 120.5463 120.2214 119.2323 120.4186 118.9589 120.6218 120.6004 118.5602 120.8394 120.3546 118.6484 120.9969 120.3178 118.7373 120.9448 121.9194 106.6893 131.3476 120.3433 120.9307 118.7259 120.553 120.8359 118.6111 101.5587 111.2247 110.053 110.9659 110.4662 112.0997 109.2317 102.7579 109.7492 112.2775 110.591 111.9281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 6 6 6 20 20 16 16 16 8 8 8 21 21 21 22 22 22 6 6 21 21 22 22 1 1 5 5 23 23 11 11 12 12 8 8 12 12 8 8 11 11 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 13 13 7 7 25 25 9 9 27 27 10 10 28 28 14 14 29 29 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 19 19 19 16 16 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 16 16 16 16 16 16 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 5 16 23 31 32 33 4 6 34 35 36 1 16 23 1 16 23 1 16 23 2 7 2 7 2 7 3 4 3 4 3 4 2 5 2 5 9 24 9 24 13 25 13 25 13 15 13 15 7 24 7 24 17 27 17 27 12 26 12 26 18 28 18 28 10 26 10 26 18 29 18 29 17 30 17 30 15 30 15 30 66.0069 -172.7221 -57.4089 173.8545 55.7406 -69.1077 -0.9149 -178.7642 -64.3179 176.2988 57.082 36.857 -78.6179 159.8014 -83.842 160.6832 39.1024 161.0821 45.6073 -75.9735 -104.3159 76.5128 17.0586 -162.1128 132.0381 -47.1332 -178.1167 4.3152 -56.2884 126.1435 66.1257 -111.4425 28.9462 -151.9025 -149.9318 29.2195 -179.2747 0.6867 -0.3826 179.5788 178.6125 -1.7007 -0.2485 179.4383 -0.3558 179.6934 179.7976 -0.1532 0.6787 -179.2831 -179.4783 0.5599 0.1063 -179.7897 -179.7366 0.3674 -0.2643 179.7106 179.6852 -0.3399 0.1074 -179.971 -179.842 0.0795 0.5713 -179.403 -179.1102 0.9155 -0.0104 -179.9256 179.8832 -0.032 -0.0117 179.9249 -179.9315 0.0051 -0.0377 -179.9757 179.8794 -0.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10430 LenP2D= 33817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00413 0.00583 0.00922 0.01094 0.01132 0.01453 0.01704 0.01724 0.01731 0.01751 0.01912 0.01934 0.01953 0.02004 0.02053 0.02069 0.02095 0.02099 0.02128 0.02175 0.02237 0.02272 0.03313 0.04347 0.04840 0.05145 0.05475 0.06126 0.08087 0.09190 0.09999 0.10197 0.10649 0.10694 0.13019 0.15224 0.15919 0.15961 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16011 0.16051 0.16100 0.16625 0.18378 0.20771 0.22000 0.22221 0.22400 0.23116 0.23586 0.24294 0.24427 0.24759 0.24945 0.25100 0.25404 0.25484 0.27563 0.28907 0.29405 0.30507 0.31755 0.32191 0.32382 0.32710 0.33822 0.34012 0.34207 0.34295 0.34305 0.34325 0.34369 0.34644 0.34826 0.34855 0.34934 0.34964 0.34974 0.36874 0.37793 0.38518 0.38710 0.39099 0.39708 0.39989 0.40488 0.41138 0.42040 0.44834 0.47787 0.48487 0.48574 0.49874 0.49890 0.86283 1.03368 RFO step: Lambda=-4.11911177D-07. 1 2 3 0.00177004 0.00000159 0.00000000 0.00000144 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.73533 2.77713 2.39802 2.65894 2.80303 2.34733 2.97115 2.89139 2.08583 2.08361 2.90087 2.10573 2.83447 2.65551 2.71903 2.74162 2.69582 2.71387 2.71069 2.70805 2.07121 2.63383 2.06806 2.07248 2.63750 2.07155 2.64040 2.07214 2.70779 2.06968 2.07038 2.07984 2.10040 2.08997 2.08545 2.07698 2.08388 1.98546 2.00789 1.97674 1.87943 1.87462 1.86793 1.97337 1.88799 1.99315 1.85918 1.93609 1.95871 1.84918 1.86461 2.05741 2.14665 2.07908 2.07085 2.10787 2.10421 2.07799 2.07794 2.12725 2.07081 2.07734 2.13504 2.12059 2.06248 2.10011 2.10412 2.09543 2.08347 2.11370 2.07251 2.09696 2.10559 2.07390 2.10370 2.10496 2.07774 2.10048 2.15387 1.89318 2.23606 2.09839 2.09894 2.08585 2.10215 2.09643 2.08461 1.83387 1.94221 1.93980 1.90976 1.91095 1.92494 1.92043 1.83081 1.92253 1.94409 1.90450 1.94069 1.11298 -2.99792 -0.97501 2.96609 0.90095 -1.25179 -0.01657 3.13734 -1.09453 3.09580 1.00587 0.86375 -1.25443 2.99996 -1.19806 2.96695 0.93815 3.05534 0.93716 -1.09165 -1.58213 1.53497 0.48635 -2.67974 2.56343 -0.60266 2.89810 -0.23043 -1.19176 1.96290 0.82773 -2.30079 0.21573 -2.90084 -2.91494 0.25167 -3.13748 0.00911 -0.00637 3.14022 3.12455 0.00198 -0.00600 -3.12856 -0.00556 3.13498 3.13965 -0.00299 0.01204 -3.13466 -3.13328 0.00321 0.00209 -3.13846 -3.13578 0.00686 -0.00655 3.12919 3.13613 -0.01132 0.00209 -3.14090 -3.14059 -0.00040 0.01246 -3.12320 3.13515 -0.00051 -0.00023 -3.14035 3.14030 0.00017 -0.00023 3.13976 -3.14040 -0.00041 -0.00073 -3.14073 3.13941 -0.00059 0.00002 0.00002 -0.00010 -0.00003 0.00008 -0.00008 -0.00004 0.00007 -0.00002 -0.00006 -0.00004 0.00005 0.00003 0.00003 0.00007 0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00003 -0.00001 -0.00004 0.00013 0.00015 -0.00005 0.00001 -0.00004 0.00002 0.00007 -0.00001 -0.00007 0.00002 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00010 -0.00006 -0.00010 -0.00005 0.00015 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 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-0.00002 0.00005 0.00000 -0.00001 -0.00005 -0.00002 -0.00007 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00006 -0.00004 0.00004 -0.00005 -0.00014 0.00014 -0.00006 -0.00010 -0.00020 0.00010 0.00004 0.00004 0.00006 0.00007 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00011 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00012 -0.00005 -0.00006 -0.00002 -0.00007 0.00010 0.00021 -0.00004 -0.00025 -0.00015 0.00003 0.00039 -0.00001 -0.00037 -0.00009 -0.00034 0.00058 0.00008 0.00017 -0.00015 0.00030 -0.00015 -0.00029 -0.00019 0.00048 -0.00003 -0.00005 0.00008 -0.00006 -0.00002 0.00008 0.00013 -0.00022 0.00009 0.00004 0.00021 -0.00024 0.00007 0.00002 -0.00009 0.00005 0.00004 -0.00009 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-0.00089 -0.00079 -0.00108 -0.00097 -0.00034 -0.00018 -0.00016 0.00000 0.00037 -0.00012 0.00018 -0.00030 0.00001 0.00003 -0.00009 -0.00007 0.00007 -0.00009 0.00017 0.00001 0.00005 0.00005 -0.00005 -0.00005 0.00001 0.00013 -0.00001 0.00011 0.00007 0.00000 0.00009 0.00002 -0.00011 -0.00022 0.00038 0.00026 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00005 0.00002 -0.00001 0.00003 0.00001 2.73539 2.77712 2.39794 2.65890 2.80311 2.34727 2.97099 2.89157 2.08578 2.08349 2.90072 2.10585 2.83453 2.65556 2.71912 2.74169 2.69583 2.71389 2.71067 2.70807 2.07123 2.63384 2.06793 2.07248 2.63751 2.07154 2.64040 2.07212 2.70777 2.06967 2.07037 2.07987 2.10027 2.08992 2.08538 2.07696 2.08381 1.98565 2.00820 1.97666 1.87918 1.87447 1.86791 1.97386 1.88797 1.99266 1.85913 1.93578 1.95934 1.84929 1.86474 2.05726 2.14697 2.07891 2.07051 2.10766 2.10475 2.07796 2.07789 2.12733 2.07074 2.07732 2.13512 2.12073 2.06226 2.10019 2.10417 2.09563 2.08323 2.11377 2.07253 2.09687 2.10564 2.07394 2.10361 2.10500 2.07780 2.10038 2.15374 1.89313 2.23623 2.09838 2.09886 2.08595 2.10214 2.09635 2.08470 1.83385 1.94214 1.93984 1.90992 1.91071 1.92507 1.92045 1.83075 1.92243 1.94417 1.90454 1.94071 1.11157 -2.99887 -0.97598 2.96619 0.90092 -1.25196 -0.01779 3.13676 -1.09337 3.09687 1.00702 0.86441 -1.25383 3.00000 -1.19716 2.96778 0.93842 3.05647 0.93822 -1.09114 -1.58283 1.53416 0.48527 -2.68092 2.56260 -0.60359 2.90019 -0.22765 -1.18990 1.96545 0.83014 -2.29770 0.21484 -2.90163 -2.91602 0.25070 -3.13782 0.00893 -0.00653 3.14022 3.12492 0.00187 -0.00582 -3.12887 -0.00555 3.13501 3.13956 -0.00306 0.01211 -3.13475 -3.13311 0.00322 0.00214 -3.13840 -3.13583 0.00681 -0.00654 3.12931 3.13612 -0.01121 0.00216 -3.14090 -3.14050 -0.00038 0.01235 -3.12343 3.13553 -0.00025 -0.00025 -3.14040 3.14027 0.00013 -0.00027 3.13974 -3.14038 -0.00036 -0.00071 -3.14074 3.13944 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000034 0.007856 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.911056e-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 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 14 14 15 15 17 17 18 19 19 19 20 20 20 6 19 8 16 20 16 6 8 21 22 16 23 8 11 12 10 11 14 13 15 24 13 25 26 17 27 18 28 18 29 30 31 32 33 34 35 36 1.4475 1.4696 1.269 1.4071 1.4833 1.2422 1.5723 1.5301 1.1038 1.1026 1.5351 1.1143 1.4999 1.4052 1.4388 1.4508 1.4266 1.4361 1.4344 1.433 1.096 1.3938 1.0944 1.0967 1.3957 1.0962 1.3972 1.0965 1.4329 1.0952 1.0956 1.1006 1.1115 1.106 1.1036 1.0991 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 16 6 6 6 8 8 21 1 1 1 5 5 16 8 8 11 2 2 5 10 10 11 9 9 13 7 7 9 7 7 13 10 10 12 9 9 17 10 10 18 3 3 4 14 14 18 15 15 17 1 1 1 31 31 32 3 3 3 34 34 35 1 3 5 5 5 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 19 20 8 21 22 21 22 22 5 16 23 16 23 23 11 12 12 5 7 7 11 14 14 13 15 15 9 24 24 13 25 25 12 26 26 17 27 27 18 28 28 4 6 6 18 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.7586 115.0438 113.2591 107.6835 107.4076 107.0243 113.0658 108.1741 114.199 106.5229 110.9297 112.2257 105.9504 106.8342 117.881 122.9938 119.1222 118.6509 120.7718 120.5621 119.0599 119.0574 121.8824 118.6485 119.0226 122.3289 121.5006 118.1714 120.3274 120.5573 120.0595 119.3743 121.1059 118.7463 120.1469 120.6412 118.8257 120.5331 120.6056 119.0459 120.3485 123.4074 108.4714 128.1168 120.2289 120.2606 119.5105 120.4442 120.1167 119.4391 105.0732 111.2803 111.1426 109.4212 109.4892 110.2909 110.0323 104.8977 110.1531 111.3881 109.1201 111.1936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 19 19 19 6 6 6 20 20 16 16 16 8 8 8 21 21 21 22 22 22 6 6 21 21 22 22 1 1 5 5 23 23 11 11 12 12 8 8 12 12 8 8 11 11 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 13 13 7 7 25 25 9 9 27 27 10 10 28 28 14 14 29 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 6 6 6 19 19 19 16 16 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 16 16 16 16 16 16 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 5 16 23 31 32 33 4 6 34 35 36 1 16 23 1 16 23 1 16 23 2 7 2 7 2 7 3 4 3 4 3 4 2 5 2 5 9 24 9 24 13 25 13 25 13 15 13 15 7 24 7 24 17 27 17 27 12 26 12 26 18 28 18 28 10 26 10 26 18 29 18 29 17 30 17 30 15 30 15 63.7688 -171.7683 -55.8639 169.9443 51.6207 -71.722 -0.9495 179.7561 -62.7118 177.3763 57.6322 49.4894 -71.8734 171.8848 -68.6437 169.9936 53.7518 175.0578 53.6951 -62.5467 -90.6495 87.947 27.8657 -153.5378 146.8737 -34.5298 166.0487 -13.2026 -68.2827 112.4661 47.4254 -131.8258 12.3606 -166.206 -167.0139 14.4195 -179.7644 0.522 -0.365 179.9215 179.0234 0.1136 -0.3436 -179.2535 -0.3186 179.6212 179.8887 -0.1714 0.6898 -179.6027 -179.5236 0.1838 0.1196 -179.8203 -179.667 0.3931 -0.3755 179.2893 179.6868 -0.6484 0.12 -179.9605 -179.9425 -0.023 0.7137 -178.9464 179.6309 -0.0292 -0.013 -179.9291 179.9259 0.0098 -0.0134 179.8947 -179.9318 -0.0237 -0.0419 -179.9506 179.8749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273645 0.000000 3.534579 4.910961 0.000000 2.683388 4.915351 2.264004 0.000000 2.477253 2.370257 2.830810 3.573924 0.000000 1.435846 3.352342 2.346628 2.493256 1.530621 0.000000 3.569175 2.368678 3.711940 3.691341 2.586548 3.292441 0.000000 2.827187 1.213039 3.756865 3.934597 1.522116 2.546163 1.490805 0.000000 5.296484 4.263873 5.449154 4.786249 4.987361 5.379735 2.438650 3.793899 0.000000 5.841949 5.049116 5.078529 4.765773 5.226091 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85936 0.94465 0.90556 1.27340 1.16724 0.98996 0.41669 0.34907 0.21628 1.13244 0.85921 0.97212 0.85150 1.32272 1.05710 1.02540 0.41607 0.24002 0.30015 1.13234 0.85934 0.94510 0.88714 1.23300 1.13246 1.07672 0.45049 0.33337 0.24053 1.13246 0.85916 0.97897 0.82894 1.03841 1.13410 1.23573 0.32992 0.27003 0.33838 1.17422 0.81408 0.72164 0.69536 0.88087 0.90430 0.91691 0.14256 0.16413 0.19987 1.17440 0.81398 0.74476 0.56989 0.94147 0.88053 0.74507 0.16990 0.05524 -0.00492 1.17430 0.81382 0.75326 0.43511 0.88552 0.84189 0.90715 -0.01810 0.04723 -0.23907 1.17455 0.81372 0.79217 0.33974 0.91487 0.82635 0.75264 0.07694 0.08536 0.12729 1.17432 0.81377 0.75538 0.43804 0.89217 0.83291 0.90083 -0.01727 0.03230 -0.18543 1.17434 0.81380 0.75805 0.43589 0.89125 0.82754 0.89961 -0.00818 0.02676 -0.19650 1.17436 0.81382 0.75262 0.60404 0.87466 0.81619 0.92904 0.17367 0.20130 0.23797 1.17434 0.81391 0.75124 0.55456 0.91163 0.81658 0.90652 0.12460 0.16596 0.14924 1.17434 0.81394 0.75094 0.54599 0.89431 0.83395 0.90606 0.13509 0.24506 0.15753 1.17436 0.81398 0.75539 0.53322 0.88970 0.83067 0.90679 0.11616 0.21210 0.17645 1.17435 0.81399 0.75403 0.52846 0.88287 0.82670 0.92164 0.10770 0.20792 0.19174 1.17457 0.81382 0.80533 0.24866 0.76777 0.90082 0.79933 0.14253 0.08594 0.07557 1.17438 0.81411 0.75473 0.52338 0.90007 0.81930 0.90390 0.11352 0.12996 0.11054 1.17439 0.81411 0.75575 0.52494 0.90336 0.82151 0.89473 0.16183 0.18766 -0.00133 1.17432 0.81429 0.75016 0.66866 0.89897 0.83260 0.92492 0.15048 0.11984 0.18788 1.17433 0.81428 0.75182 0.67350 0.93842 0.77709 0.93464 0.17623 0.09197 0.18556 0.50739 0.24020 0.50399 0.23707 0.50823 0.25928 0.51206 0.21410 0.51723 0.22725 0.51941 0.23768 0.51819 0.23275 0.51936 0.23684 0.51866 0.24595 0.51865 0.24757 0.51453 0.24825 0.52028 0.28115 0.51405 0.23307 0.51407 0.23276 0.51585 0.25481 0.51304 0.24298 0.3634 1.1970 2.9810 3.2329 -97.9631 -123.4818 -105.4576 8.8470 -7.1604 8.5099 11.0044 -14.5143 3.5099 8.8470 -7.1604 8.5099 -6.5456 68.1869 -34.2949 0.7587 14.6432 -29.5274 9.9099 14.0752 14.8441 -3.4841 -4573.6660 -1547.7835 -1155.3362 -60.2759 171.8346 -348.9523 -222.9133 225.7962 -172.7373 -1030.3051 -974.0290 -406.9119 -31.7862 58.0567 -97.9786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218239 0.000000 3.609112 5.038944 0.000000 2.757372 4.575297 2.333955 0.000000 2.536326 2.411072 3.015890 3.542650 0.000000 1.447475 3.313189 2.388497 2.500682 1.572265 0.000000 4.005221 2.409923 3.952332 3.722164 2.631491 3.479954 0.000000 2.996626 1.268978 3.903210 3.756072 1.530056 2.590951 1.499935 0.000000 5.994801 4.244596 5.812426 5.089852 5.091333 5.725831 2.470765 3.820571 0.000000 6.499044 5.107470 5.448176 5.130437 5.337598 5.945690 2.866394 4.365549 1.450804 0.000000 4.783994 2.821561 5.154003 4.431097 3.882248 4.594756 1.405236 2.489142 1.426564 2.480017 0.000000 4.719589 3.716203 3.396449 3.769822 3.079756 3.827732 1.438849 2.582742 2.851179 2.462904 2.452144 0.000000 5.919241 4.862193 4.292538 4.508186 4.469263 5.097121 2.460072 3.850858 2.481517 1.434436 2.831471 1.393760 0.000000 7.012589 5.149058 7.152154 6.163498 6.364977 6.944172 3.790417 4.989935 1.436117 2.488200 2.502337 4.287078 3.790008 0.000000 7.842634 6.503716 6.564803 6.228888 6.746400 7.295767 4.299133 5.797786 2.485109 1.433041 3.782856 3.783089 2.511931 2.843554 0.000000 2.390712 4.174752 1.407051 1.242153 2.579604 1.535076 3.453919 3.217777 5.320417 5.291101 4.492861 3.404798 4.410125 6.552922 6.505237 0.000000 8.238964 6.505875 7.998239 7.072127 7.547912 8.092987 4.931158 6.247532 2.460396 2.852883 3.772791 5.126657 4.286867 1.395705 2.456501 7.531603 0.000000 8.606968 7.089883 7.739389 7.100156 7.712018 8.246483 5.135900 6.588543 2.849040 2.458601 4.275352 4.921433 3.782537 2.452534 1.397237 7.509876 1.432900 0.000000 1.469595 3.362041 4.794616 4.225344 3.060178 2.443138 4.873661 3.563302 6.940221 7.580493 5.603465 5.742777 7.027415 7.890532 8.969819 3.744917 9.198962 9.683743 0.000000 4.815719 6.181994 1.483298 2.736203 4.375049 3.767764 4.666447 5.007789 6.015006 5.379701 5.688805 3.815435 4.255611 7.290177 6.240930 2.438633 7.912732 7.446128 6.120487 0.000000 2.844678 2.517082 3.911002 4.482132 1.103774 2.178219 3.473546 2.132674 5.907857 6.260024 4.613968 4.043260 5.434198 7.114866 7.679837 3.501375 8.353713 8.601117 2.803460 5.338040 0.000000 3.441681 3.281577 2.630900 3.828649 1.102597 2.173705 2.821792 2.208781 5.225162 5.181455 4.209007 2.744210 4.089180 6.597397 6.526743 2.742264 7.660679 7.629058 4.054750 3.911240 1.786960 0.000000 2.118775 4.186465 2.509800 3.220383 2.162544 1.114304 4.443051 3.502804 6.753734 6.865832 5.640336 4.611601 5.884529 8.011866 8.194839 2.142169 9.137612 9.218135 2.695025 3.937668 2.412912 2.468245 0.000000 4.719852 2.460388 5.815831 4.853857 4.154543 4.827622 2.151807 2.648661 2.194403 3.479977 1.096039 3.438347 3.927232 2.752140 4.674834 4.960406 4.141033 4.932840 5.336143 6.483679 4.704878 4.709485 5.894292 0.000000 4.627417 4.065172 2.712789 3.756572 2.740856 3.472346 2.201224 2.820985 3.945516 3.449348 3.444299 1.094368 2.153265 5.381388 4.662665 3.090583 6.193451 5.891293 5.615147 3.259973 3.681987 2.065760 4.036161 4.340437 0.000000 6.644221 5.833284 4.434799 5.001309 5.119626 5.678959 3.456239 4.742755 3.472161 2.184845 3.928109 2.163487 1.096711 4.668704 2.739637 4.854522 4.926454 4.130071 7.793768 4.123009 6.086811 4.545745 6.333237 5.023844 2.481356 0.000000 6.976017 4.969343 7.648889 6.475491 6.544892 7.108701 4.130380 5.079931 2.186826 3.477308 2.729705 4.922023 4.664899 1.096218 3.939762 6.886932 2.168934 3.451477 7.712273 7.929198 7.186305 6.937871 8.202293 2.522175 6.000963 5.621234 0.000000 8.402113 7.260816 6.657550 6.590863 7.195765 7.713237 4.939608 6.427173 3.476447 2.186737 4.662684 4.132016 2.744253 3.940084 1.096531 6.812458 3.453611 2.168612 9.581844 6.148533 8.157367 6.824821 8.522715 5.629188 4.825911 2.514303 5.036292 0.000000 9.067976 7.284714 9.028724 7.969645 8.507222 9.029773 5.908722 7.152969 3.455344 3.947997 4.663971 6.197832 5.382075 2.165217 3.440956 8.495314 1.095230 2.190617 9.980093 8.936881 9.275466 8.680212 10.095958 4.851126 7.272289 6.003647 2.504547 4.348891 0.000000 9.649293 8.184846 8.625315 8.014160 8.762176 9.270854 6.207571 7.671172 3.944552 3.452711 5.370927 5.899901 4.673567 3.437502 2.165367 8.462501 2.190142 1.095598 10.754605 8.205227 9.664382 8.632110 10.224366 6.010829 6.818992 4.838604 4.348088 2.500998 2.510876 0.000000 2.052384 3.977099 5.599348 4.649436 4.072660 3.335850 5.577019 4.355566 7.415287 8.169273 6.109573 6.538460 7.752003 8.223459 9.520328 4.424603 9.534963 10.124039 1.100605 6.822798 3.868557 5.092420 3.625347 5.706499 6.515458 8.562900 7.936437 10.190476 10.235996 11.184264 0.000000 2.140269 4.181342 4.859101 4.707910 3.360913 2.675196 5.574561 4.234671 7.790716 8.304622 6.464480 6.269128 7.599229 8.827672 9.701023 4.040818 10.115824 10.510330 1.111485 6.237585 2.929363 4.182510 2.445206 6.291969 5.955798 8.266039 8.712753 10.231796 10.940836 11.575037 1.805617 0.000000 2.134324 2.609437 5.197302 4.759223 2.836510 2.823585 4.517326 3.087040 6.587672 7.323038 5.185400 5.528805 6.834800 7.504999 8.737450 4.214964 8.856838 9.408219 1.105965 6.566046 2.357839 3.887340 3.204361 4.822880 5.477634 7.665131 7.269660 9.402134 9.619557 10.497636 1.801860 1.819654 0.000000 5.088661 6.005484 2.130610 2.756565 4.527364 4.133083 4.172689 4.826409 5.150707 4.415144 5.027852 3.221972 3.384063 6.380765 5.188168 2.743116 6.906451 6.382439 6.458127 1.103571 5.582113 4.094472 4.553558 5.903389 2.923165 3.239136 7.092071 5.091594 7.927249 7.117051 7.128282 6.742635 6.794505 0.000000 5.638531 6.876011 2.060689 3.801595 4.885890 4.446756 5.319821 5.655258 6.700408 5.911780 6.423206 4.290670 4.660090 8.017518 6.691202 3.321889 8.573314 7.978599 6.840885 1.099091 5.766642 4.213897 4.420445 7.276765 3.550138 4.306790 8.720660 6.448348 9.623534 8.682140 7.621235 6.830504 7.248671 1.819488 0.000000 4.934740 6.755548 2.131504 2.678149 5.032104 4.116203 5.406450 5.670044 6.646797 6.097681 6.323591 4.715566 5.117412 7.829522 6.898104 2.707337 8.434961 8.014032 6.273764 1.102743 5.960931 4.733993 4.231195 7.034967 4.266670 5.028386 8.416492 6.828082 9.408452 8.740910 6.841810 6.372919 6.873940 1.797536 1.816695 0.000000 0.5831354 0.2067535 0.1724954 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10279 LenP2D= 33080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.56D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.656551610441 -918.760242406931 -0.103690796490 -918.850695559999 -0.090453153068 -918.334466865588 0.516228694411 -918.952093415886 -0.617626550298 -918.993040369792 -0.040946953906 -918.994939598506 -0.001899228714 -918.994992447107 -0.000052848601 -918.995001567580 -0.000009120474 -918.995005069016 -0.000003501435 -918.995040044097 -0.000034975081 -918.995040597177 -0.000000553080 -918.995040418352 0.000000178825 -918.995040685823 -0.000000267471 -918.995040691851 -0.000000006028 -918.995040692833 -0.000000000982 -918.995040692844 -0.000000000011 -918.995040692928 -0.000000000084 -918.995040693 18 9.156788019816e+02 -5.228928219778e+03 1.852794758130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42976191e-01 4.70942078e-01 1.17283154e+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 29 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004625903 0.006367021 -0.005335124 0.000305361 -0.063265059 -0.045765357 -0.007620157 -0.012439364 0.012231749 0.019882135 0.044634189 -0.050237380 -0.008224406 -0.013442612 0.022196959 -0.000299531 0.014685830 -0.008323735 -0.009698916 -0.001958042 0.006403972 0.000455641 0.052044511 0.039854614 -0.005708829 -0.010236153 -0.014025044 0.003949653 0.009633136 0.014391961 0.014143641 0.000671985 -0.012070564 -0.013976760 -0.004237184 0.003931377 0.013248170 0.007495125 -0.000101557 -0.013208284 -0.008836039 -0.001547029 -0.011178816 -0.000955389 0.012053607 -0.022902094 -0.039804561 0.044844991 0.014135515 0.007473117 -0.002381432 0.013014453 0.002698141 -0.010663076 0.008549902 0.001436938 -0.011805129 -0.000542532 0.000983797 0.005588615 0.003878218 0.002128641 -0.004044592 -0.003182661 0.001134846 -0.005863633 0.004119089 0.000692245 0.004180180 -0.001702434 -0.000982453 -0.000014058 0.001801501 0.000061094 0.001773410 0.001162981 0.002400464 0.004670887 -0.000668156 -0.002198525 -0.003542848 0.001249455 0.002864334 0.004218120 0.002315076 -0.000446326 -0.003752990 0.003214558 0.002542905 0.001047491 -0.004904463 -0.006643411 -0.003381556 -0.011594561 -0.002611024 0.002715375 -0.002243919 -0.007472176 -0.000895463 0.005218147 0.003940009 -0.000125877 0.002505271 0.005296586 0.004312903 -0.000118152 0.006343403 -0.000539768 0.063265059 0.015058333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.013012800686 -919.013190853927 -0.000178053241 -919.013186045490 0.000004808437 -919.013192204477 -0.000006158987 -919.013117697875 0.000074506602 -919.013117931965 -0.000000234089 -919.013118234390 -0.000000302425 -919.013118546999 -0.000000312609 -919.013118617963 -0.000000070964 -919.013118618862 -0.000000000899 -919.013118618981 -0.000000000118 -919.013118619042 -0.000000000061 -919.013118619085 -0.000000000043 -919.013118619 13 9.145792180590e+02 -5.149997857029e+03 1.814047551080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813366 -18.768311 -18.766603 -18.753095 -10.032114 -9.990848 -9.980502 -9.955548 -9.932475 -9.929405 -9.927020 -9.924129 -9.920194 -9.919232 -9.918296 -9.917587 -9.916945 -9.916865 -9.916726 -9.916356 -1.013652 -0.949702 -0.942766 -0.933559 -0.805829 -0.759936 -0.730704 -0.712835 -0.690523 -0.666694 -0.663436 -0.640106 -0.594551 -0.574788 -0.569574 -0.547641 -0.518154 -0.499783 -0.474403 -0.470991 -0.455802 -0.452343 -0.439847 -0.423860 -0.415091 -0.409929 -0.406584 -0.400949 -0.396106 -0.385913 -0.382105 -0.376835 -0.371635 -0.363908 -0.359370 -0.356589 -0.347756 -0.339343 -0.330696 -0.326807 -0.312572 -0.311221 -0.299094 -0.293585 -0.268066 -0.265550 -0.263366 -0.233872 -0.230662 -0.211443 -0.206847 -0.201990 -0.102940 -0.071438 -0.052110 -0.031844 -0.013895 0.031335 0.045406 0.057715 0.075394 0.091075 0.098243 0.100829 0.110869 0.113144 0.119272 0.124376 0.126254 0.131051 0.134905 0.140564 0.146092 0.152258 0.158687 0.163085 0.166778 0.174766 0.186789 0.193802 0.199935 0.207143 0.212556 0.216407 0.222038 0.228031 0.232373 0.244406 0.249815 0.255037 0.259299 0.266373 0.269809 0.273271 0.285491 0.293473 0.298651 0.308597 0.310610 0.323469 0.325351 0.327780 0.331985 0.341798 0.347137 0.349536 0.353762 0.361165 0.363772 0.371781 0.374104 0.381529 0.383923 0.392375 0.396016 0.401859 0.414139 0.418636 0.423702 0.431013 0.433091 0.444412 0.459321 0.465570 0.475301 0.487147 0.501681 0.520370 0.527955 0.538055 0.547134 0.560274 0.569002 0.579647 0.587835 0.599582 0.620577 0.627730 0.640241 0.654377 0.680405 0.694041 0.707287 0.717003 0.750192 0.757363 0.769667 0.783560 0.789107 0.816605 0.830368 0.839675 0.856521 0.866670 0.877856 0.900924 0.905669 0.916664 0.925813 0.934651 0.947675 0.963297 0.980078 0.991851 1.002599 1.019244 1.036387 1.049506 1.052015 1.069738 1.077285 1.096013 1.108152 1.116830 1.135438 1.141858 1.149875 1.165298 1.178540 1.218666 1.240893 1.261075 1.291100 1.343220 1.367168 1.384638 1.438331 1.471345 1.691512 1.711583 1.729262 1.783168 22.266455 22.413653 22.459982 22.502784 22.519565 22.529063 22.559870 22.575261 22.598158 22.627650 22.642218 22.677723 22.688260 22.750761 22.759514 22.788060 41.512702 41.534926 41.555849 41.562405 29.116140 29.117519 29.116511 29.116930 15.956083 15.955903 15.958863 15.958393 15.958495 15.953728 15.953139 15.953292 15.953814 15.955786 15.953952 15.954668 15.954213 15.955373 15.952797 15.954994 2.483926 2.540156 2.629458 2.768151 1.491542 1.537533 1.591502 1.607552 1.659626 1.655088 1.635387 1.604988 1.612405 1.612680 1.543067 1.334263 1.688560 1.755948 1.142591 1.337372 1.241897 1.503656 1.321626 1.618856 1.348163 1.343726 1.463768 1.631419 1.657168 1.543454 1.260690 1.180157 1.361466 1.417810 1.412918 1.376557 1.416716 1.520763 1.597018 1.482097 2.081412 1.617660 1.443218 1.298797 2.072279 1.238715 2.300292 1.301582 2.409995 2.240620 1.450811 2.151915 1.678815 1.557101 2.205778 1.574396 1.524829 2.105809 1.660189 1.768365 1.244730 1.288255 1.410463 1.377009 1.261569 1.522701 1.423548 1.279447 1.324854 1.231326 1.588895 1.423296 1.341611 1.756364 1.332863 1.326952 1.493041 1.436780 1.296433 1.686330 1.579471 1.479080 1.379748 1.398574 1.239348 1.510307 1.462535 1.609875 1.459689 1.432990 1.306179 1.602330 1.260838 1.600204 1.592390 1.770427 1.732488 1.777123 1.786435 1.598619 2.063237 1.919435 1.640168 2.015043 1.737252 1.648525 1.914857 1.651649 1.782823 1.945427 1.814586 1.508295 1.550179 1.822420 1.879946 2.338132 2.028134 1.805785 1.833833 2.115493 2.217891 1.810674 2.068357 1.822235 1.936134 2.095128 2.879583 2.673466 1.839281 2.132444 2.158600 1.992246 2.515414 2.258505 2.101086 2.083171 2.360047 2.242734 3.030746 2.486880 2.870530 2.620470 2.387624 2.431409 2.408927 2.299124 2.419536 2.535357 2.389931 2.510796 2.550983 2.690116 2.826193 2.467055 2.796686 2.860678 2.841554 2.827200 2.834598 2.731394 2.761488 2.901383 2.904990 2.928684 2.807201 2.931407 3.007350 2.823811 2.778773 2.864168 2.739082 2.817803 2.704788 2.708952 2.682112 2.861902 2.672329 2.942977 2.827689 2.877745 2.833499 2.745529 2.743341 2.991339 3.011832 2.912221 2.872694 2.919038 5.128166 5.129959 5.316427 5.341450 57.412581 57.409665 57.407937 57.393038 57.406157 57.392860 57.399195 57.406497 57.397530 57.402876 57.385735 57.401865 57.400323 57.397492 57.391310 57.379696 105.847068 105.844020 105.843402 105.840973 9.145792180591D+02 PT4073.200S Thu Feb 8 18:21:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254564 -0.176733 -0.290492 -0.146114 -0.613942 -0.090325 0.398895 0.096375 0.362975 0.377458 -0.577670 -0.368556 -0.457223 -0.408809 -0.409401 0.185659 -0.243891 -0.236953 -0.522108 -0.517839 0.252406 0.258941 0.232485 0.273835 0.255516 0.242909 0.249061 0.243799 0.235389 0.233778 0.237213 0.198564 0.252888 0.253163 0.229338 0.243972 0.00000 -9.99085 -9.98050 -9.95555 -9.93248 -9.92940 -9.92702 -9.92413 -9.92019 -9.91923 -9.91830 -9.91759 -9.91694 -9.91686 -9.91673 -9.91636 -1.01365 -0.94970 -0.94277 -0.93356 -0.80583 -0.75994 -0.73070 -0.71284 -0.69052 -0.66669 -0.66344 -0.64011 -0.59455 -0.57479 -0.56957 -0.54764 -0.51815 -0.49978 -0.47440 -0.47099 -0.45580 -0.45234 -0.43985 -0.42386 -0.41509 -0.40993 -0.40658 -0.40095 -0.39611 -0.38591 -0.38210 -0.37683 -0.37163 -0.36391 -0.35937 -0.35659 -0.34776 -0.33934 -0.33070 -0.32681 -0.31257 -0.31122 -0.29909 -0.29359 -0.26807 -0.26555 -0.26337 -0.23387 -0.23066 -0.21144 -0.20685 -0.20199 -0.10294 -0.07144 -0.05211 -0.03184 -0.01389 0.03134 0.04541 0.05771 0.07539 0.09107 0.09824 0.10083 0.11087 0.11314 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1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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0.364063 0.394936 -0.551034 -0.364520 -0.450497 -0.404898 -0.409320 0.210421 -0.240888 -0.233462 -0.516937 -0.510294 0.255212 0.246587 0.227987 0.284269 0.243702 0.237960 0.247712 0.240592 0.232525 0.230866 0.240879 0.192945 0.249829 0.250617 0.230907 0.248675 0.00000 3.80497966e-01 3.05367303e-01 1.56182737e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9671 0.7762 3.9698 4.1589 -96.7732 -119.0383 -108.3792 10.6655 -8.9749 7.3890 11.2903 -10.9747 -0.3156 10.6655 -8.9749 7.3890 3.6546 47.8484 -20.4878 -14.2074 1.9816 -24.2211 14.0347 18.6913 24.9880 -2.3118 -5278.2800 -1396.5697 -1111.5719 14.1489 150.1292 -344.4638 -262.1684 202.4595 -218.0806 -1142.0492 -1091.9210 -395.3861 -19.1120 46.3274 -107.6981 0 -919.0131186 6.5E-9 4.792E-5 8.3940776,-8.1594235,-0.2346541,7.9295516,-6.6726191,5.4935663 C01 [X(C16H16O4)] 0.380498 0.3053673 1.5618274 @ -0.000023302 -0.000079624 0.000046058 -0.000021204 0.000066933 0.000080697 -0.000028430 0.000018030 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-0.000006398 -0.000009506 0.000015492 0.000015834 -0.000028455 -0.000024422 0.000056464 0.000030639 -0.000025471 -0.000017425 0.000023602 -0.000036909 -0.000030154 0.000005112 -0.000001402 0.000003234 0.000005180 -0.000018384 0.000013711 -0.000026669 0.000005426 256.16879999999986 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251723 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20930.inp" -scrdir="/scratch/" chk=000251723-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 000251723 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000062 0.094995 0.028266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.856013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.3579630765 232 544 232 72 72 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218238 0.000000 3.609112 5.038943 0.000000 2.757372 4.575297 2.333954 0.000000 2.536326 2.411072 3.015890 3.542650 0.000000 1.447476 3.313188 2.388497 2.500682 1.572265 0.000000 4.005220 2.409923 3.952331 3.722164 2.631491 3.479954 0.000000 2.996625 1.268978 3.903209 3.756072 1.530056 2.590951 1.499934 0.000000 5.994801 4.244596 5.812426 5.089852 5.091333 5.725831 2.470765 3.820571 0.000000 6.499044 5.107470 5.448175 5.130437 5.337597 5.945690 2.866394 4.365548 1.450803 0.000000 4.783994 2.821561 5.154002 4.431097 3.882248 4.594756 1.405237 2.489142 1.426565 2.480017 0.000000 4.719589 3.716204 3.396448 3.769822 3.079756 3.827732 1.438849 2.582742 2.851179 2.462904 2.452145 0.000000 5.919241 4.862193 4.292538 4.508186 4.469263 5.097121 2.460072 3.850858 2.481517 1.434436 2.831471 1.393760 0.000000 7.012588 5.149058 7.152154 6.163499 6.364977 6.944172 3.790417 4.989935 1.436117 2.488199 2.502337 4.287079 3.790008 0.000000 7.842634 6.503716 6.564803 6.228888 6.746400 7.295767 4.299134 5.797786 2.485109 1.433041 3.782857 3.783089 2.511931 2.843554 0.000000 2.390712 4.174752 1.407051 1.242152 2.579604 1.535077 3.453919 3.217777 5.320417 5.291101 4.492861 3.404797 4.410125 6.552923 6.505237 0.000000 8.238964 6.505876 7.998239 7.072128 7.547912 8.092988 4.931158 6.247533 2.460396 2.852883 3.772791 5.126657 4.286867 1.395706 2.456500 7.531604 0.000000 8.606967 7.089883 7.739388 7.100156 7.712018 8.246483 5.135900 6.588543 2.849039 2.458600 4.275352 4.921433 3.782537 2.452534 1.397237 7.509876 1.432899 0.000000 1.469595 3.362041 4.794616 4.225343 3.060178 2.443138 4.873661 3.563303 6.940221 7.580493 5.603465 5.742778 7.027416 7.890532 8.969819 3.744917 9.198963 9.683743 0.000000 4.815719 6.181995 1.483298 2.736203 4.375050 3.767764 4.666448 5.007790 6.015007 5.379702 5.688806 3.815435 4.255612 7.290178 6.240930 2.438634 7.912732 7.446128 6.120487 0.000000 2.844679 2.517081 3.911002 4.482132 1.103775 2.178219 3.473545 2.132673 5.907857 6.260023 4.613968 4.043260 5.434199 7.114866 7.679837 3.501376 8.353713 8.601116 2.803460 5.338041 0.000000 3.441681 3.281577 2.630900 3.828648 1.102597 2.173705 2.821791 2.208781 5.225163 5.181455 4.209007 2.744210 4.089181 6.597397 6.526743 2.742264 7.660680 7.629058 4.054750 3.911240 1.786961 0.000000 2.118775 4.186465 2.509800 3.220383 2.162544 1.114304 4.443050 3.502804 6.753734 6.865832 5.640336 4.611601 5.884530 8.011867 8.194839 2.142169 9.137612 9.218134 2.695025 3.937668 2.412913 2.468245 0.000000 4.719852 2.460388 5.815830 4.853858 4.154543 4.827622 2.151807 2.648661 2.194403 3.479977 1.096038 3.438347 3.927231 2.752140 4.674833 4.960406 4.141033 4.932840 5.336143 6.483679 4.704878 4.709485 5.894292 0.000000 4.627417 4.065172 2.712789 3.756573 2.740855 3.472346 2.201224 2.820985 3.945516 3.449348 3.444299 1.094368 2.153266 5.381388 4.662666 3.090583 6.193452 5.891293 5.615148 3.259974 3.681987 2.065759 4.036161 4.340437 0.000000 6.644220 5.833284 4.434799 5.001309 5.119626 5.678959 3.456239 4.742754 3.472161 2.184845 3.928109 2.163487 1.096711 4.668704 2.739637 4.854522 4.926454 4.130071 7.793768 4.123009 6.086811 4.545745 6.333237 5.023843 2.481356 0.000000 6.976016 4.969343 7.648888 6.475491 6.544892 7.108701 4.130381 5.079931 2.186826 3.477307 2.729705 4.922023 4.664899 1.096218 3.939762 6.886932 2.168935 3.451477 7.712273 7.929198 7.186305 6.937871 8.202293 2.522174 6.000964 5.621234 0.000000 8.402112 7.260816 6.657550 6.590864 7.195765 7.713237 4.939609 6.427173 3.476447 2.186738 4.662684 4.132016 2.744253 3.940084 1.096531 6.812458 3.453611 2.168611 9.581845 6.148533 8.157367 6.824821 8.522715 5.629187 4.825912 2.514303 5.036292 0.000000 9.067975 7.284714 9.028725 7.969646 8.507223 9.029773 5.908723 7.152970 3.455344 3.947997 4.663971 6.197833 5.382075 2.165217 3.440956 8.495314 1.095230 2.190618 9.980093 8.936882 9.275466 8.680213 10.095958 4.851126 7.272290 6.003647 2.504547 4.348891 0.000000 9.649293 8.184847 8.625315 8.014160 8.762176 9.270854 6.207571 7.671172 3.944553 3.452711 5.370927 5.899902 4.673567 3.437502 2.165367 8.462502 2.190142 1.095598 10.754606 8.205228 9.664382 8.632111 10.224366 6.010829 6.818993 4.838604 4.348088 2.500999 2.510876 0.000000 2.052384 3.977099 5.599348 4.649437 4.072660 3.335851 5.577019 4.355566 7.415287 8.169273 6.109573 6.538461 7.752003 8.223460 9.520328 4.424604 9.534963 10.124039 1.100605 6.822799 3.868557 5.092420 3.625347 5.706499 6.515458 8.562900 7.936437 10.190476 10.235996 11.184264 0.000000 2.140269 4.181341 4.859101 4.707909 3.360913 2.675196 5.574560 4.234671 7.790716 8.304622 6.464480 6.269128 7.599229 8.827672 9.701023 4.040818 10.115825 10.510330 1.111485 6.237585 2.929363 4.182509 2.445206 6.291970 5.955798 8.266039 8.712753 10.231796 10.940837 11.575037 1.805617 0.000000 2.134325 2.609437 5.197302 4.759223 2.836510 2.823586 4.517326 3.087040 6.587672 7.323038 5.185399 5.528805 6.834801 7.504999 8.737450 4.214965 8.856838 9.408218 1.105966 6.566047 2.357839 3.887340 3.204362 4.822881 5.477634 7.665131 7.269659 9.402135 9.619558 10.497637 1.801860 1.819655 0.000000 5.088661 6.005484 2.130610 2.756565 4.527364 4.133083 4.172689 4.826408 5.150708 4.415144 5.027852 3.221971 3.384063 6.380765 5.188168 2.743116 6.906451 6.382439 6.458127 1.103572 5.582114 4.094471 4.553558 5.903389 2.923165 3.239136 7.092070 5.091594 7.927249 7.117051 7.128282 6.742635 6.794505 0.000000 5.638531 6.876011 2.060690 3.801595 4.885890 4.446756 5.319821 5.655258 6.700408 5.911779 6.423206 4.290669 4.660090 8.017518 6.691201 3.321889 8.573313 7.978599 6.840885 1.099090 5.766642 4.213897 4.420444 7.276765 3.550138 4.306790 8.720660 6.448347 9.623534 8.682140 7.621235 6.830503 7.248672 1.819487 0.000000 4.934740 6.755548 2.131504 2.678148 5.032104 4.116203 5.406449 5.670043 6.646797 6.097680 6.323591 4.715565 5.117412 7.829522 6.898103 2.707336 8.434960 8.014031 6.273764 1.102743 5.960931 4.733992 4.231195 7.034966 4.266670 5.028385 8.416491 6.828082 9.408452 8.740910 6.841810 6.372919 6.873940 1.797536 1.816695 0.000000 C16H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,18,17,15,14,13,12,11,5,10,9,7,8,6,16,2,4,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.1,18.1/rA:36OO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s2s5s7;;s9;s7s9;s7;s10s12;s9;s10;s3s4s6;s14;s15s17;s1;s3;s5;s5;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831354 0.2067535 0.1724954 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= 11628 NPrTT= 59808 LenC2= 10279 LenP2D= 33080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.56D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.676960512341 -918.766367198527 -0.089406686186 -918.844834375371 -0.078467176843 -918.384838954469 0.459995420902 -918.981748792349 -0.596909837881 -919.010353617108 -0.028604824759 -919.012834822042 -0.002481204934 -919.012966889174 -0.000132067132 -919.012990848543 -0.000023959369 -919.012997190397 -0.000006341855 -919.013123157650 -0.000125967253 -919.013123256809 -0.000000099159 -919.013123424028 -0.000000167219 -919.013123726668 -0.000000302640 -919.013123752464 -0.000000025796 -919.013123754044 -0.000000001580 -919.013123754202 -0.000000000158 -919.013123754196 0.000000000006 -919.013123754206 -0.000000000010 -919.013123754 19 9.145792662878e+02 -5.149998282566e+03 1.814047929447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 6.93D+02 1.45D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.42D+02 3.44D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 9.50D-01 9.07D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.57D-04 1.16D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.12D-08 2.62D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.34D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.96D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.029 -20.064 185.644 -33.547 -21.273 121.610 500.443 -50.410 381.374 -102.341 -69.109 241.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2956S Thu Feb 8 18:33:41 2018 -18.81336 -18.76831 -18.76660 -18.75309 -10.03212 -9.99085 -9.98051 -9.95555 -9.93248 -9.92939 -9.92701 -9.92412 -9.92018 -9.91922 -9.91829 -9.91760 -9.91694 -9.91685 -9.91672 -9.91635 -1.01365 -0.94970 -0.94276 -0.93356 -0.80583 -0.75994 -0.73071 -0.71283 -0.69052 -0.66669 -0.66343 -0.64011 -0.59455 -0.57479 -0.56957 -0.54764 -0.51815 -0.49978 -0.47441 -0.47099 -0.45580 -0.45234 -0.43985 -0.42386 -0.41509 -0.40993 -0.40658 -0.40095 -0.39611 -0.38591 -0.38210 -0.37684 -0.37163 -0.36390 -0.35936 -0.35659 -0.34775 -0.33934 -0.33069 -0.32680 -0.31257 -0.31122 -0.29909 -0.29357 -0.26807 -0.26555 -0.26337 -0.23387 -0.23066 -0.21145 -0.20684 -0.20199 -0.10293 -0.07143 -0.05211 -0.03184 -0.01389 0.03133 0.04541 0.05772 0.07540 0.09107 0.09825 0.10084 0.11087 0.11314 0.11928 0.12438 0.12625 0.13106 0.13490 0.14057 0.14609 0.15225 0.15868 0.16307 0.16678 0.17477 0.18679 0.19379 0.19994 0.20714 0.21255 0.21640 0.22204 0.22806 0.23239 0.24444 0.24981 0.25504 0.25928 0.26641 0.26981 0.27335 0.28549 0.29347 0.29865 0.30862 0.31060 0.32350 0.32537 0.32777 0.33197 0.34182 0.34719 0.34957 0.35377 0.36122 0.36377 0.37183 0.37413 0.38157 0.38390 0.39252 0.39603 0.40186 0.41414 0.41864 0.42370 0.43100 0.43311 0.44444 0.45932 0.46560 0.47529 0.48714 0.50169 0.52035 0.52796 0.53806 0.54710 0.56032 0.56902 0.57964 0.58783 0.59957 0.62057 0.62773 0.64024 0.65439 0.68040 0.69404 0.70729 0.71699 0.75017 0.75739 0.76968 0.78359 0.78910 0.81659 0.83037 0.83968 0.85653 0.86666 0.87787 0.90095 0.90567 0.91668 0.92581 0.93468 0.94766 0.96337 0.98008 0.99193 1.00262 1.01928 1.03640 1.04954 1.05204 1.06976 1.07730 1.09602 1.10816 1.11683 1.13546 1.14185 1.14988 1.16532 1.17852 1.21867 1.24091 1.26111 1.29111 1.34322 1.36717 1.38466 1.43834 1.47135 1.69151 1.71157 1.72927 1.78315 22.26646 22.41365 22.45999 22.50278 22.51957 22.52906 22.55988 22.57527 22.59816 22.62765 22.64222 22.67773 22.68827 22.75077 22.75952 22.78807 41.51271 41.53492 41.55585 41.56241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249830 -0.218622 -0.294581 -0.183042 -0.596668 -0.087736 0.351543 0.130174 0.364117 0.394997 -0.551180 -0.364485 -0.450548 -0.404934 -0.409370 0.210430 -0.240904 -0.233479 -0.517002 -0.510439 0.255250 0.246602 0.227970 0.284328 0.243684 0.237984 0.247722 0.240599 0.232531 0.230877 0.240893 0.192968 0.249846 0.250655 0.230952 0.248698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.249830 -0.218622 -0.294581 -0.183042 -0.094816 0.140234 0.351543 0.130174 0.364117 0.394997 -0.266852 -0.120801 -0.212564 -0.157213 -0.168771 0.210430 -0.008373 -0.002602 0.166705 0.219866 0.00000 -2.99698325e-01 1.26153480e+00 -9.97959102e-01 2.73029195e+02 -2.00637837e+01 1.85643794e+02 -3.35465606e+01 -2.12729208e+01 1.21610276e+02 -12.7127 -0.0008 -0.0007 -0.0005 2.9828 6.7618 20.5183 24.1173 50.5429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2919 24.0770 50.4785 55.0888 90.7950 102.4852 115.1473 121.6466 137.8782 158.6058 167.1245 189.8171 216.1959 229.0776 243.2198 283.2421 340.8959 350.6427 355.2024 378.3552 399.1437 459.9650 480.9823 494.9980 506.9526 513.8822 533.6181 602.9104 622.7548 637.9597 655.3940 691.8841 751.3322 759.3013 780.4436 793.3145 816.7757 820.2285 834.3793 879.2421 889.8942 928.9110 939.2616 949.4465 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