Gaussian 09 GINC-KIMIK2030 CBGUSER 000193451 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,12,10,14,8,13,5,9,4,6,7,3,11,2,1/CRV:1.2,4.2,6.3,8.3,13.3,15.1/rA:33O1CCCCCCCC3CC3CC3C2C2HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s2;s2;s1s6;s6;s9s11;s7;s14;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2102.inp" -scrdir="/scratch/" chk=000193451.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 000193451 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 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 14 15 11 3 5 9 10 4 6 16 7 17 18 8 19 20 11 12 21 8 14 22 23 24 13 25 26 27 28 13 29 30 31 32 15 33 1.2123 1.5617 1.5476 1.5177 1.5434 1.5404 1.549 1.1172 1.5428 1.1078 1.1082 1.5296 1.1098 1.1058 1.5303 1.5256 1.125 1.5444 1.4506 1.1264 1.107 1.1069 1.3364 1.0912 1.0956 1.0954 1.0969 1.4877 1.0944 1.1003 1.0971 1.0908 1.2049 1.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 3 3 3 5 5 9 2 2 2 4 4 6 3 3 3 7 7 17 2 2 2 8 8 19 3 3 3 11 11 12 4 4 4 8 8 14 5 5 5 7 7 23 2 2 13 2 2 2 26 26 27 1 1 6 6 6 6 29 29 30 9 9 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 5 9 10 9 10 10 4 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 11 12 21 12 21 21 8 14 22 14 22 22 7 23 24 23 24 24 13 25 25 26 27 28 27 28 28 6 13 13 29 30 31 30 31 31 11 32 32 110.2372 110.1752 110.309 110.8057 108.038 107.2083 111.7545 109.5713 108.1352 110.8272 108.0383 108.4063 113.0116 110.1046 109.3432 108.7334 109.5186 105.8797 112.8983 108.9345 110.0953 109.096 109.8982 105.6517 110.8574 112.9597 107.8751 111.2086 105.7357 107.8376 109.9533 111.4286 107.969 111.3453 108.2186 107.788 111.2967 110.2745 109.873 109.0845 109.9588 106.2232 123.0695 115.4922 121.4261 111.4105 111.5961 111.7148 107.3714 107.34 107.1565 122.5982 121.3664 116.0054 111.6824 110.582 112.0891 108.1649 107.904 106.1772 122.9133 122.6942 114.3888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 7 14 7 14 14 15 14 15 15 33 15 33 16 29 16 29 -1 -1 -2 -2 180.2982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.12 179.797 179.6934 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 5 5 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 5 5 10 10 3 3 3 5 5 5 9 9 9 2 2 2 6 6 6 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 12 12 21 21 3 3 3 11 11 11 21 21 21 4 4 4 14 14 14 22 22 22 2 2 25 25 1 1 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 4 6 16 4 6 16 4 6 16 8 19 20 8 19 20 8 19 20 13 25 13 25 13 25 26 27 28 26 27 28 26 27 28 7 17 18 7 17 18 7 17 18 11 12 21 11 12 21 11 12 21 8 14 22 8 14 22 8 14 22 7 23 24 7 23 24 7 23 24 1 13 1 13 1 13 29 30 31 29 30 31 29 30 31 5 23 24 5 23 24 5 23 24 11 32 11 32 9 32 9 32 -51.8108 -175.0515 66.9743 70.7897 -52.451 -170.4253 -171.042 65.7172 -52.257 54.0014 -67.3544 177.2276 -68.228 170.4162 54.9982 174.6052 53.2493 -62.1687 25.2047 -156.0524 147.4703 -33.7868 -94.8548 83.8881 58.9314 178.9396 -61.1177 -61.6274 58.3808 178.3235 178.9055 -61.0863 58.8564 53.9222 -67.8831 176.1852 176.4482 54.6429 -61.2888 -64.9204 173.2743 57.3426 58.1787 -176.2402 -57.1505 -65.6077 59.9733 179.0631 175.9839 -58.4351 60.6547 -55.1329 68.8174 -172.9991 67.4404 -168.6093 -50.4259 -177.2977 -53.3474 64.8361 -56.7727 64.4326 -178.8097 64.4916 -174.3031 -57.5454 179.8918 -58.9029 57.8548 146.8681 -35.1027 20.3115 -161.6592 -96.4773 81.5519 60.8711 -178.6203 -60.3536 -173.7373 -53.2287 65.038 -58.2404 62.2682 -179.4651 55.7261 -66.1723 177.7133 -68.2726 169.829 53.7146 173.4376 51.5392 -64.5752 -1.6024 179.1348 179.7274 0.4646 -175.4248 3.894 6.5196 -174.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7657 LenP2D= 26359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00242 0.00448 0.00553 0.00575 0.00737 0.01216 0.01326 0.01811 0.02031 0.02382 0.02779 0.02814 0.03141 0.03447 0.03584 0.03857 0.04244 0.04572 0.04708 0.04750 0.04815 0.04875 0.05072 0.05297 0.05430 0.05528 0.05569 0.05647 0.06114 0.06305 0.06505 0.06759 0.07712 0.07961 0.08089 0.08339 0.08413 0.08471 0.08590 0.08700 0.09807 0.12000 0.12628 0.14573 0.14875 0.15704 0.15903 0.16001 0.16004 0.16019 0.16043 0.16147 0.16667 0.17244 0.18226 0.19763 0.21180 0.24749 0.25010 0.26438 0.26875 0.27461 0.27548 0.27601 0.28197 0.28925 0.29272 0.29863 0.30208 0.30921 0.31255 0.31816 0.32005 0.32637 0.32828 0.32897 0.32923 0.32945 0.33067 0.33657 0.34040 0.34079 0.34190 0.34276 0.34452 0.34654 0.34839 0.37376 0.42271 0.55219 0.78215 1.01692 RFO step: Lambda=-4.69567307D-08. 1 2 0.00069337 0.00000061 0.00000059 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.39717 2.97129 2.95083 2.87920 2.95375 2.93355 2.95483 2.09762 2.94267 2.09319 2.08637 2.91066 2.09383 2.09488 2.91147 2.91482 2.10247 2.94270 2.79707 2.09633 2.09443 2.08909 2.58058 2.08147 2.09044 2.09014 2.08577 2.80518 2.08929 2.08380 2.08516 2.07279 2.33281 2.03062 1.93316 1.91754 1.93914 1.92648 1.86823 1.87808 1.96553 1.93426 1.87402 1.93062 1.87599 1.87953 1.98006 1.91979 1.90505 1.87771 1.90795 1.87002 1.98633 1.89264 1.90242 1.89634 1.91929 1.86263 1.93539 1.99752 1.86400 1.95393 1.83096 1.87058 1.90257 1.95450 1.88478 1.95041 1.89493 1.87449 1.93203 1.92551 1.92091 1.88469 1.92414 1.87543 2.16625 2.03197 2.08447 1.91787 1.92787 1.96488 1.88256 1.89381 1.87442 2.13386 2.11040 2.03841 1.92772 1.92679 1.95081 1.89843 1.89543 1.86274 2.13064 2.12678 2.02574 3.15167 3.14294 3.13572 3.13411 -0.83399 -3.00711 1.22769 1.29891 -0.87421 -2.92259 -2.90803 1.20204 -0.84635 0.89576 -1.21676 3.04496 -1.23191 2.93876 0.91729 3.01220 0.89968 -1.12179 0.40252 -2.77313 2.53939 -0.63627 -1.71084 1.39669 1.00709 3.08207 -1.10587 -1.10556 0.96942 3.06466 3.10686 -1.10135 0.99390 0.91230 -1.19169 3.04446 3.08742 0.98343 -1.06360 -1.14823 3.03097 0.98394 0.99043 -3.06202 -0.99498 -1.20239 1.02834 3.09538 3.03543 -1.01701 1.05003 -0.98434 1.18296 -3.03995 1.14326 -2.97262 -0.91235 -3.11490 -0.94759 1.11268 -1.00060 1.08449 -3.13207 1.10985 -3.08825 -1.02162 -3.14056 -1.05547 1.01115 2.57144 -0.60453 0.31720 -2.85877 -1.70561 1.40161 0.90383 3.00410 -1.20857 3.12510 -1.05782 1.01270 -1.15948 0.94079 3.01130 1.00850 -1.10098 3.13808 -1.16122 3.01249 0.96837 3.05769 0.94821 -1.09591 -0.01480 3.13269 -3.12137 0.02612 -3.05846 0.07755 0.11702 -3.03016 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00020 0.00011 0.00012 0.00017 0.00008 0.00008 0.00012 0.00003 0.00003 0.00000 0.00010 -0.00009 0.00016 0.00027 0.00007 0.00017 0.00027 0.00008 0.00025 0.00048 0.00058 0.00006 0.00029 0.00039 0.00003 0.00026 0.00036 -0.00014 -0.00030 -0.00028 -0.00020 -0.00035 -0.00033 -0.00011 -0.00026 -0.00024 0.00003 -0.00011 0.00006 0.00006 -0.00008 0.00009 0.00006 -0.00008 0.00009 -0.00045 -0.00040 -0.00076 -0.00071 -0.00061 -0.00056 0.00079 0.00072 0.00078 0.00100 0.00093 0.00098 0.00069 0.00062 0.00067 0.00011 0.00016 0.00010 0.00025 0.00030 0.00024 0.00017 0.00022 0.00016 -0.00014 -0.00010 0.00011 0.00015 0.00042 0.00039 0.00037 0.00034 0.00005 -0.00004 0.00000 0.00008 -0.00003 -0.00003 -0.00017 0.00004 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00011 -0.00003 0.00013 0.00001 0.00013 0.00003 0.00002 -0.00007 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00001 -0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00009 -0.00003 0.00005 0.00001 0.00009 0.00000 -0.00016 0.00016 -0.00005 -0.00005 0.00005 0.00000 0.00001 -0.00011 -0.00012 0.00019 0.00009 -0.00001 -0.00006 -0.00002 -0.00003 0.00004 -0.00003 0.00026 0.00000 0.00007 -0.00029 -0.00006 -0.00015 -0.00002 0.00005 -0.00003 0.00018 -0.00002 -0.00002 0.00004 -0.00001 -0.00015 -0.00003 0.00016 0.00005 0.00006 -0.00012 0.00004 -0.00006 0.00005 -0.00007 0.00002 0.00002 0.00015 -0.00003 -0.00013 0.00005 -0.00023 0.00007 0.00007 -0.00007 0.00012 -0.00002 0.00008 -0.00006 0.00006 0.00018 0.00005 0.00042 0.00041 0.00015 0.00030 0.00042 0.00015 0.00030 0.00038 0.00011 0.00026 -0.00037 -0.00038 -0.00039 -0.00039 -0.00041 -0.00042 -0.00041 -0.00043 -0.00044 -0.00028 -0.00050 -0.00023 -0.00044 -0.00018 -0.00040 0.00000 -0.00010 -0.00009 -0.00004 -0.00014 -0.00013 -0.00003 -0.00013 -0.00012 -0.00009 0.00002 -0.00020 0.00009 0.00021 -0.00002 0.00009 0.00020 -0.00002 0.00027 0.00055 0.00063 0.00004 0.00032 0.00040 0.00004 0.00032 0.00040 -0.00019 -0.00035 -0.00035 -0.00024 -0.00040 -0.00040 -0.00014 -0.00030 -0.00031 0.00001 -0.00015 0.00007 0.00004 -0.00013 0.00009 0.00005 -0.00011 0.00011 -0.00020 -0.00054 -0.00058 -0.00092 -0.00037 -0.00071 0.00211 0.00208 0.00213 0.00235 0.00231 0.00236 0.00200 0.00196 0.00201 0.00020 0.00025 0.00016 0.00035 0.00040 0.00031 0.00029 0.00034 0.00024 -0.00003 -0.00002 0.00019 0.00020 0.00011 0.00011 0.00045 0.00044 2.39722 2.97125 2.95083 2.87928 2.95371 2.93352 2.95466 2.09766 2.94266 2.09318 2.08633 2.91069 2.09383 2.09486 2.91158 2.91478 2.10261 2.94270 2.79721 2.09636 2.09445 2.08902 2.58053 2.08147 2.09043 2.09014 2.08574 2.80525 2.08928 2.08377 2.08510 2.07277 2.33279 2.03063 1.93321 1.91755 1.93905 1.92645 1.86828 1.87809 1.96561 1.93426 1.87386 1.93077 1.87594 1.87948 1.98011 1.91978 1.90506 1.87760 1.90784 1.87021 1.98642 1.89262 1.90236 1.89632 1.91926 1.86267 1.93536 1.99778 1.86400 1.95400 1.83067 1.87052 1.90243 1.95448 1.88483 1.95038 1.89511 1.87447 1.93201 1.92556 1.92090 1.88455 1.92411 1.87559 2.16630 2.03204 2.08435 1.91791 1.92781 1.96493 1.88249 1.89384 1.87444 2.13401 2.11037 2.03828 1.92776 1.92657 1.95088 1.89850 1.89535 1.86286 2.13062 2.12686 2.02569 3.15174 3.14313 3.13577 3.13453 -0.83358 -3.00696 1.22799 1.29933 -0.87406 -2.92228 -2.90765 1.20215 -0.84608 0.89540 -1.21714 3.04457 -1.23230 2.93835 0.91687 3.01178 0.89924 -1.12223 0.40224 -2.77363 2.53916 -0.63671 -1.71102 1.39629 1.00710 3.08197 -1.10596 -1.10560 0.96928 3.06453 3.10683 -1.10148 0.99378 0.91221 -1.19166 3.04426 3.08751 0.98364 -1.06362 -1.14814 3.03117 0.98391 0.99070 -3.06147 -0.99435 -1.20235 1.02867 3.09578 3.03548 -1.01669 1.05043 -0.98453 1.18262 -3.04030 1.14302 -2.97302 -0.91275 -3.11504 -0.94789 1.11238 -1.00059 1.08433 -3.13201 1.10989 -3.08838 -1.02153 -3.14051 -1.05559 1.01126 2.57124 -0.60507 0.31662 -2.85969 -1.70598 1.40090 0.90594 3.00618 -1.20645 3.12744 -1.05550 1.01506 -1.15749 0.94275 3.01331 1.00870 -1.10073 3.13824 -1.16086 3.01289 0.96868 3.05798 0.94855 -1.09567 -0.01484 3.13267 -3.12119 0.02632 -3.05834 0.07766 0.11746 -3.02972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.003775 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124603e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 14 15 11 3 5 9 10 4 6 16 7 17 18 8 19 20 11 12 21 8 14 22 23 24 13 25 26 27 28 13 29 30 31 32 15 33 1.2685 1.5723 1.5615 1.5236 1.5631 1.5524 1.5636 1.11 1.5572 1.1077 1.1041 1.5403 1.108 1.1086 1.5407 1.5425 1.1126 1.5572 1.4801 1.1093 1.1083 1.1055 1.3656 1.1015 1.1062 1.1061 1.1037 1.4844 1.1056 1.1027 1.1034 1.0969 1.2345 1.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 9 2 2 2 4 4 6 3 3 3 7 7 17 2 2 2 8 8 19 3 3 3 11 11 12 4 4 4 8 8 14 5 5 5 7 7 23 2 2 13 2 2 2 26 26 27 1 1 6 6 6 6 29 29 30 9 9 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 5 9 10 9 10 10 4 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 11 12 21 12 21 21 8 14 22 14 22 22 7 23 24 23 24 24 13 25 25 26 27 28 27 28 28 6 13 13 29 30 31 30 31 31 11 32 32 110.7618 109.8668 111.1043 110.3794 107.0416 107.6063 112.6164 110.825 107.3735 110.6163 107.4861 107.6892 113.4491 109.9957 109.1515 107.5851 109.3176 107.1442 113.8081 108.4402 109.0007 108.6525 109.9673 106.7208 110.8896 114.4496 106.7992 111.9519 104.9064 107.1761 109.0094 111.9846 107.9898 111.7504 108.5713 107.4002 110.697 110.3237 110.06 107.985 110.2452 107.4543 124.117 116.4234 119.4312 109.8857 110.4586 112.5795 107.8628 108.5075 107.3966 122.2612 120.9168 116.7923 110.45 110.3971 111.7733 108.772 108.6001 106.7271 122.0769 121.8557 116.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 7 14 7 14 15 14 15 33 15 16 29 16 -1 -1 -2 180.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0775 179.6635 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 5 5 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 5 5 10 10 3 3 3 5 5 5 9 9 9 2 2 2 6 6 6 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 12 12 21 21 3 3 3 11 11 11 21 21 21 4 4 4 14 14 14 22 22 22 2 2 25 25 1 1 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 4 6 16 4 6 16 4 6 16 8 19 20 8 19 20 8 19 20 13 25 13 25 13 25 26 27 28 26 27 28 26 27 28 7 17 18 7 17 18 7 17 18 11 12 21 11 12 21 11 12 21 8 14 22 8 14 22 8 14 22 7 23 24 7 23 24 7 23 24 1 13 1 13 1 13 29 30 31 29 30 31 29 30 31 5 23 24 5 23 24 5 23 24 11 32 11 32 9 32 9 -47.7841 -172.2947 70.3417 74.4223 -50.0883 -167.452 -166.6178 68.8716 -48.492 51.3235 -69.715 174.4633 -70.583 168.3785 52.5569 172.5861 51.5476 -64.274 23.0629 -158.8887 145.4961 -36.4555 -98.0238 80.0246 57.7022 176.5895 -63.3618 -63.3437 55.5436 175.5924 178.0102 -63.1025 56.9462 52.2707 -68.2787 174.4349 176.8959 56.3465 -60.9399 -65.7887 173.6618 56.3754 56.7473 -175.4408 -57.0082 -68.8921 58.9198 177.3524 173.9175 -58.2706 60.162 -56.3986 67.7789 -174.1761 65.5039 -170.3186 -52.2736 -178.4704 -54.293 63.7521 -57.33 62.1365 -179.4545 63.5899 -176.9436 -58.5346 -179.9407 -60.4742 57.9348 147.3325 -34.6369 18.1739 -163.7955 -97.7242 80.3064 51.7855 172.1221 -69.246 179.055 -60.6084 58.0234 -66.4335 53.9031 172.535 57.7827 -63.0816 179.7987 -66.5328 172.6029 55.4832 175.1927 54.3284 -62.7913 -0.8482 179.49 -178.8415 1.4967 -175.2367 4.4436 6.7045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 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4.406885 2.965941 2.856962 5.442512 2.204390 4.329899 5.360885 4.699956 5.241582 2.816095 1.103417 4.120542 4.849708 5.557732 3.314504 2.980581 2.259450 5.745416 6.395690 3.088633 4.688401 5.434207 6.359247 5.767912 5.431877 6.266539 5.052731 1.793913 1.770271 0.000000 2.621435 3.555853 3.973068 4.337276 4.626148 3.554705 5.301160 4.892121 2.156162 4.326225 2.199462 4.745492 1.096871 6.530789 7.630529 5.028617 3.626450 5.084506 5.593631 4.752533 3.880125 5.756445 4.244744 5.873805 2.486006 5.341469 4.588349 4.106424 5.669758 4.964466 4.872170 0.000000 8.336598 5.448542 4.862760 4.608892 4.781748 6.151480 3.789063 4.604965 6.819319 5.959510 7.353466 6.265674 7.595674 2.309013 1.074558 4.097488 5.635710 4.508511 3.985649 5.648643 6.535698 4.246174 5.639895 4.530764 7.369410 5.258980 6.583347 6.731994 5.613580 7.299839 6.307267 8.619765 0.000000 0.9300705 0.4836183 0.4099894 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7642 LenP2D= 26208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.40D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.249511169288 -618.368388110140 -0.118876940851 -618.507200146674 -0.138812036535 -617.403783962874 1.103416183800 -618.427667255577 -1.023883292702 -618.573987682483 -0.146320426906 -618.577240463228 -0.003252780745 -618.577585000401 -0.000344537173 -618.577739197518 -0.000154197118 -618.577744127056 -0.000004929538 -618.577641098500 0.000103028556 -618.577641315109 -0.000000216608 -618.577641273940 0.000000041169 -618.577641485396 -0.000000211457 -618.577641499591 -0.000000014194 -618.577641499794 -0.000000000203 -618.577641499927 -0.000000000133 -618.577641499921 0.000000000006 -618.577641499913 0.000000000008 -618.577641500 19 6.159932115020e+02 -3.490910189508e+03 1.229753890324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00260326e+00 -8.81207452e-01 -3.99864878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 1 1 -0.062289551 0.041134534 0.028372470 0.003768082 -0.000335319 -0.002852584 0.001065281 -0.002527885 -0.004332696 -0.004530855 0.008605661 0.003413794 0.004082181 -0.002349270 -0.003446447 0.001613907 0.001933115 -0.009483722 -0.003117175 0.001122487 0.021034090 0.004691632 -0.006867731 0.005831767 0.021745511 -0.007995635 -0.008311948 -0.003460424 -0.000975138 -0.004222308 0.054430727 -0.040871767 -0.025154007 -0.007194273 0.006517763 -0.000857426 -0.022419101 0.010813345 0.009364389 -0.025927515 -0.013054019 0.025663416 0.015503272 0.007701599 -0.014589881 -0.002476509 -0.001971145 0.003185048 0.000907293 -0.001527348 -0.000014050 0.001568793 -0.002629060 -0.000157581 -0.000878093 0.001051514 0.000618756 -0.001458497 -0.001949283 0.000667528 0.002237361 0.003619770 0.007256859 -0.002301823 -0.002761705 -0.008395566 -0.001760286 0.001055720 0.000395475 -0.000050215 0.000564211 -0.000242439 -0.001174154 -0.006248899 0.002568468 0.006065068 0.002979309 -0.003438554 0.000351068 -0.006933799 0.000939167 -0.004259981 -0.000765785 -0.001552569 0.004472641 0.001176974 -0.005566192 -0.002078169 0.000369031 -0.000607845 0.000812967 0.001579336 0.003738665 -0.002542433 -0.002941032 0.003165408 0.024603268 0.012480451 -0.022989487 0.062289551 0.013371764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.589234007854 -618.589249437358 -0.000015429504 -618.589249404221 0.000000033137 -618.589249526315 -0.000000122094 -618.589249554974 -0.000000028658 -618.589249559808 -0.000000004834 -618.589249560535 -0.000000000727 -618.589249560572 -0.000000000037 -618.589249560553 0.000000000019 -618.589249561 9 6.152315734319e+02 -3.464848070993e+03 1.217199292029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.746985 -9.979633 -9.933336 -9.929691 -9.928184 -9.913594 -9.912384 -9.911421 -9.911264 -9.904981 -9.902309 -9.901619 -9.900942 -9.896871 -9.880714 -0.939133 -0.793595 -0.746560 -0.718999 -0.696887 -0.668895 -0.660332 -0.621119 -0.600502 -0.569149 -0.550242 -0.535897 -0.509192 -0.472776 -0.444471 -0.441739 -0.430970 -0.420341 -0.404867 -0.399770 -0.386519 -0.378398 -0.368091 -0.365469 -0.354030 -0.343881 -0.337096 -0.329361 -0.325015 -0.319289 -0.309682 -0.306631 -0.305882 -0.287071 -0.271267 -0.265895 -0.239812 -0.236328 -0.235312 -0.192242 -0.093511 0.005768 0.007068 0.011126 0.072138 0.076503 0.089263 0.094869 0.103530 0.104651 0.111780 0.119990 0.124383 0.128665 0.136418 0.141608 0.144568 0.150255 0.155931 0.158508 0.161550 0.169475 0.174109 0.177998 0.190460 0.192904 0.200755 0.206376 0.210013 0.212859 0.223227 0.226995 0.233725 0.235067 0.243989 0.247423 0.266837 0.278156 0.284501 0.298443 0.302623 0.313046 0.329201 0.330951 0.341847 0.343733 0.352197 0.354346 0.364222 0.375373 0.392670 0.400000 0.403492 0.406185 0.422914 0.426862 0.441524 0.442270 0.451419 0.467613 0.482494 0.487105 0.492677 0.499686 0.508962 0.521505 0.540303 0.542369 0.565146 0.579421 0.593111 0.599670 0.635476 0.650954 0.663783 0.671480 0.737107 0.768111 0.787540 0.807434 0.831225 0.841209 0.848300 0.860365 0.871405 0.921726 0.927719 0.950912 0.960444 0.967146 0.973331 1.001680 1.003183 1.032583 1.055476 1.061352 1.070705 1.111881 1.118453 1.129516 1.139281 1.146731 1.180504 1.195326 1.217784 1.231461 1.258746 1.285172 1.315944 1.329117 1.389687 1.398297 1.431729 1.469706 1.511833 1.695118 22.365961 22.425821 22.530820 22.543965 22.596955 22.615493 22.625933 22.659345 22.681680 22.688206 22.700398 22.708114 22.725528 22.765067 41.560275 29.117097 15.956123 15.958260 15.959108 15.954795 15.952251 15.957994 15.953753 15.956580 15.957410 15.955348 15.956840 15.956508 15.956120 15.956658 2.620925 1.330524 1.462175 1.411630 1.575636 1.658494 1.494060 1.451524 1.461883 1.443989 1.464925 1.297150 1.362975 1.239290 1.125966 1.057870 1.281418 1.051982 1.188101 1.204356 1.224648 1.188055 1.098541 1.140771 1.735448 1.223273 1.404060 1.249455 1.267172 1.256841 1.301513 1.304880 1.206549 1.353346 1.434402 1.396057 1.418288 1.212066 1.208463 2.302236 1.783745 1.320414 1.374516 1.650015 1.103282 1.171722 1.221257 1.232312 1.206803 1.173645 1.205151 1.136194 1.135213 1.166281 1.111537 1.270681 1.230427 1.262275 0.902972 1.319191 1.286318 1.318223 1.260539 1.286583 1.281746 1.292271 1.139386 1.325531 1.220569 1.552542 1.438699 1.254141 1.319710 1.406040 1.434358 1.651647 1.810520 1.228994 1.494451 1.500281 1.521969 1.347550 1.863724 1.614341 1.662210 1.774440 1.892257 1.614372 2.179874 1.849258 1.972074 2.450269 2.171215 1.829276 1.897286 1.920870 2.001508 1.891664 2.092657 2.090010 1.838767 1.962085 2.340546 2.025463 1.946090 2.961148 1.926656 1.829698 1.939876 1.992822 1.896486 1.982873 2.173639 1.865416 2.218404 2.361877 2.046986 2.334742 2.079296 2.339294 2.603956 2.410067 3.359445 2.750181 2.796645 2.890780 2.946493 2.872971 3.106493 3.032274 2.925116 2.961286 2.878926 3.129045 3.065086 2.945555 2.698659 2.731755 2.719134 2.812840 2.746250 2.655331 2.705358 2.756057 2.698015 2.687162 2.867744 2.838628 3.033530 3.088998 2.872211 3.013437 3.013835 3.017656 3.118001 5.190440 57.403082 57.385013 57.408363 57.396179 57.409491 57.398084 57.407722 57.395796 57.374617 57.387545 57.398646 57.400720 57.386119 57.438642 105.843192 6.152315734319D+02 PT2398.900S 2017-10-22T13:06:09.000+02:00 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 O 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 H H -0.179615 0.336587 -0.147818 -0.513450 -0.534754 -0.195276 -0.191219 -0.433746 -0.170945 -0.780309 0.125654 -0.773214 -0.382252 0.227457 -0.554636 0.239946 0.230160 0.223487 0.233851 0.201337 0.238085 0.226326 0.213908 0.212931 0.237884 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13255 0.85913 0.97777 0.86302 1.04310 1.23104 1.08595 0.27609 0.38661 0.36679 1.17436 0.81394 0.72169 0.55043 0.86009 0.86398 0.85309 0.00281 -0.05218 -0.08341 1.17435 0.81400 0.71494 0.64882 0.86504 0.84905 0.89224 0.05150 0.01248 0.12710 1.17428 0.81411 0.71818 0.68813 0.85403 0.91890 0.88940 0.08863 0.20822 0.14854 1.17429 0.81414 0.71932 0.67863 0.86839 0.90279 0.88765 0.13299 0.19282 0.13821 1.17430 0.81398 0.72144 0.60605 0.85903 0.87916 0.89212 0.06120 0.06734 0.11439 1.17429 0.81408 0.72337 0.63176 0.86072 0.88058 0.89706 0.05529 0.04693 0.09722 1.17429 0.81419 0.72214 0.65730 0.92565 0.84313 0.88807 0.18623 0.07037 0.14357 1.17453 0.81391 0.76169 0.53425 0.87249 0.91246 0.76847 0.04579 0.15603 0.12716 1.17426 0.81423 0.72403 0.72595 0.92673 0.91646 0.85715 0.24221 0.22494 0.14859 1.17465 0.81382 0.79228 0.37538 0.80350 0.87855 0.77216 0.09782 0.03724 0.11056 1.17422 0.81432 0.72283 0.71412 0.93274 0.85434 0.92578 0.23392 0.13684 0.24061 1.17441 0.81401 0.75249 0.56529 0.89815 0.88221 0.83297 0.12872 0.09855 0.21951 1.17460 0.81388 0.76086 0.30373 0.86489 0.80371 0.85306 0.04292 0.13694 0.04215 1.17451 0.81408 0.73749 0.56248 0.87600 0.80979 0.87439 0.20902 0.25081 0.23324 0.51496 0.25071 0.51362 0.26091 0.51497 0.25486 0.51195 0.25437 0.51417 0.28844 0.51072 0.25160 0.51082 0.25816 0.51371 0.27619 0.51350 0.27387 0.51479 0.25789 0.50985 0.26570 0.51027 0.27228 0.51238 0.26174 0.51046 0.27931 0.50862 0.25096 0.51135 0.25903 0.51017 0.24282 0.49955 0.22012 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 O 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 H H -0.222060 0.295209 -0.149513 -0.502415 -0.509238 -0.188999 -0.181300 -0.424944 -0.166775 -0.754554 0.144029 -0.749729 -0.366317 0.203253 -0.541810 0.234321 0.225470 0.230170 0.233687 0.197385 0.237680 0.231020 0.210096 0.212637 0.227319 0.224448 0.217446 0.225881 0.210228 0.240422 0.229621 0.247005 0.280328 0.00000 1.10720653e+00 -9.33435780e-01 -4.61439209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8142 -2.3726 -1.1729 3.8632 -105.6378 -88.1804 -87.2499 5.7018 3.2111 -3.4950 -11.9484 5.5090 6.4394 5.7018 3.2111 -3.4950 57.7301 -11.9412 7.6634 2.2156 -17.3346 -28.5378 8.6456 1.7801 2.6435 3.2187 -2537.4977 -1127.7925 -615.2150 154.0738 -23.4843 31.4829 -6.9115 -0.4803 -2.2522 -597.9950 -465.8042 -289.8851 -72.2560 -10.0485 31.8494 0 -618.5892496 3.894E-9 2.236E-5 -8.8833724,4.0958133,4.7875591,4.2391487,2.3873926,-2.5984274 C01 [X(C14H18O1)] 1.1072065 -0.9334358 -0.4614392 @ -0.000036309 0.000001735 0.000006455 0.000025629 -0.000000577 -0.000035870 -0.000068864 -0.000005511 0.000040506 -0.000018761 0.000009190 -0.000012010 -0.000002895 -0.000001728 0.000002797 0.000099412 0.000020641 0.000003003 -0.000028725 -0.000013658 0.000061516 0.000020691 -0.000034863 0.000008392 -0.000014742 0.000020960 0.000012296 -0.000007378 0.000032886 -0.000002805 0.000008335 0.000014961 -0.000004993 -0.000013037 0.000020076 0.000010199 0.000014379 -0.000063090 -0.000017890 0.000047582 0.000025926 -0.000045897 -0.000022575 0.000008598 0.000040243 0.000008380 -0.000001965 -0.000009913 0.000004349 -0.000019085 -0.000001242 0.000009434 -0.000012669 -0.000004693 0.000003214 0.000004046 0.000005342 -0.000003610 0.000010703 0.000006033 -0.000017005 -0.000026006 -0.000034565 0.000001431 0.000014300 0.000011646 -0.000019591 0.000014998 0.000005312 -0.000019866 0.000016207 -0.000005253 -0.000017968 -0.000001736 -0.000005852 0.000006486 -0.000006912 0.000001102 0.000014458 0.000003423 -0.000001980 0.000016841 -0.000000847 -0.000003548 -0.000000719 0.000001181 0.000000958 0.000008463 -0.000018174 -0.000005840 0.000005166 -0.000009958 -0.000022582 -0.000004861 0.000006848 -0.000016749 0.000002656 -0.000009899 0.000015882 184.14919999999995 AuxInfo=1/0/N:15,12,10,14,8,13,5,9,4,6,7,3,11,2,1/CRV:1.2,4.2,6.3,8.3,13.3,15.1/rA:33O1CCCCCCCC3CC3CC3C2C2HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s2;s2;s1s6;s6;s9s11;s7;s14;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000193451 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,12,10,14,8,13,5,9,4,6,7,3,11,2,1/CRV:1.2,4.2,6.3,8.3,13.3,15.1/rA:33O1CCCCCCCC3CC3CC3C2C2HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s2;s2;s1s6;s6;s9s11;s7;s14;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12658.inp" -scrdir="/scratch/" chk=000193451-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 000193451 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 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000448 0.000109 0.030484 0.009024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.400053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.8280088870 186 432 186 55 55 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 33 33 33 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 0 184.14919999999995 AuxInfo=1/0/N:15,12,10,14,8,13,5,9,4,6,7,3,11,2,1/CRV:1.2,4.2,6.3,8.3,13.3,15.1/rA:33O1CCCCCCCC3CC3CC3C2C2HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s2;s2;s1s6;s6;s9s11;s7;s14;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275031 0.000000 3.691284 1.572338 0.000000 4.016284 2.599883 1.552368 0.000000 5.627043 1.561513 2.579000 2.964372 0.000000 2.463595 2.581720 1.563627 2.562057 3.960932 0.000000 5.478358 3.052837 2.599726 1.557193 2.548067 3.971211 0.000000 5.796330 2.598552 3.011483 2.535629 1.540252 4.426445 1.557207 0.000000 3.636030 1.523607 2.534139 3.197555 2.533119 2.916034 3.823099 3.170559 0.000000 4.979293 1.563055 2.585580 3.963594 2.512381 3.157149 4.409589 3.920772 2.491022 0.000000 1.268526 3.008532 2.556681 3.122506 4.393303 1.540683 4.513844 4.703055 2.494276 3.766013 0.000000 2.844284 3.983550 2.611621 3.087277 5.188681 1.542454 4.560087 5.421403 4.399952 4.526725 2.555313 0.000000 2.397440 2.553460 2.891845 3.421141 3.765101 2.576641 4.446339 4.142278 1.365581 3.405646 1.484441 3.899667 0.000000 6.477123 3.712207 3.143443 2.518209 3.067772 4.571916 1.480147 2.514747 4.855329 4.710496 5.481770 4.953261 5.575767 0.000000 7.439228 4.575574 3.987580 3.602682 3.906156 5.349468 2.714569 3.597985 5.872259 5.287169 6.446102 5.574318 6.630761 1.234468 0.000000 4.563482 2.178688 1.110014 2.162753 2.872611 2.175275 2.863397 3.439196 3.464538 2.699111 3.495912 2.824225 3.935094 2.841938 3.375509 0.000000 3.487143 2.915833 2.193797 1.107669 3.378225 2.774117 2.166567 2.783684 2.949082 4.391070 2.744064 3.379250 2.895776 3.440730 4.600340 3.086038 0.000000 4.200304 3.543190 2.180218 1.104060 3.963051 2.797086 2.186608 3.496167 4.181481 4.742153 3.541298 2.721313 4.195712 2.726406 3.606094 2.457584 1.779569 0.000000 6.321535 2.181871 2.879693 3.373907 1.108008 4.335837 2.800288 2.166033 3.471567 2.646077 5.077414 5.411067 4.657447 2.739220 3.261512 2.730736 4.056601 4.191533 0.000000 6.195867 2.189616 3.532334 3.972247 1.108564 4.754855 3.512827 2.183446 2.708407 2.763868 4.971968 6.102669 4.059811 4.061118 4.835477 3.877416 4.208283 5.014442 1.778588 0.000000 2.981044 2.750188 2.165261 3.500123 4.234370 1.112581 4.757011 5.025939 3.160785 2.724225 2.119772 2.151874 2.943136 5.192066 5.833752 2.464001 3.793790 3.781369 4.492467 4.902103 0.000000 5.895710 4.037043 3.531183 2.173129 3.496837 4.729965 1.109329 2.180789 4.562609 5.466066 5.090327 5.143614 5.033459 2.098448 3.220294 3.865171 2.420241 2.521272 3.816150 4.339200 5.629884 0.000000 5.432790 2.874732 3.370494 2.768661 2.187828 4.538715 2.172344 1.108325 2.874260 4.312615 4.443831 5.591347 3.689414 3.444982 4.603831 4.070700 2.555741 3.776394 3.091574 2.530959 5.214542 2.449283 0.000000 6.893718 3.547915 4.030383 3.505010 2.182341 5.496890 2.199645 1.105502 4.141673 4.690453 5.806492 6.445181 5.184981 2.746116 3.626399 4.293580 3.785556 4.351512 2.492507 2.509175 6.056582 2.538168 1.784807 0.000000 4.528332 2.242370 3.517671 4.039025 2.708126 4.015127 4.352574 3.335520 1.101469 2.977645 3.489843 5.500698 2.134539 5.408851 6.426246 4.371438 3.725730 5.089060 3.719432 2.434302 4.185201 5.018198 2.893190 4.115281 0.000000 5.687184 2.200710 2.807240 4.171521 2.768197 3.543128 4.467057 4.165953 3.459993 1.106214 4.491370 4.673211 4.357773 4.408002 4.740171 2.461212 4.833856 4.805904 2.436686 3.170375 3.079010 5.572209 4.795395 4.813379 3.971247 0.000000 5.714677 2.207950 3.548197 4.781130 2.710560 4.156957 5.016126 4.204206 2.762566 1.106052 4.519148 5.586078 3.840559 5.358653 5.930316 3.720277 5.104117 5.661518 2.902099 2.498955 3.719132 6.037308 4.521174 4.820617 2.828338 1.788202 0.000000 4.488363 2.232986 2.892688 4.385325 3.503865 2.876127 5.134095 4.798817 2.743064 1.103742 3.403099 4.207579 3.251216 5.496921 6.076891 3.073334 4.712354 5.046121 3.704500 3.761553 2.132586 6.155869 5.062814 5.662004 3.355002 1.793628 1.780897 0.000000 3.933971 4.254665 2.812518 3.355335 5.308855 2.189336 4.627241 5.605681 4.994854 4.627671 3.514094 1.105606 4.734900 4.678069 5.069326 2.574854 3.944180 2.844023 5.302444 6.286952 2.533360 5.275671 5.976875 6.542713 6.080753 4.507667 5.730561 4.397601 0.000000 2.706702 4.759456 3.554452 4.123227 6.094192 2.186480 5.628497 6.411983 4.982940 5.113736 2.814990 1.102699 4.268526 6.052597 6.648430 3.788555 4.265779 3.777032 6.351640 6.933283 2.447469 6.189243 6.501638 7.462023 6.068736 5.323702 6.137700 4.575285 1.795261 0.000000 2.900113 4.406885 2.965942 2.856963 5.442512 2.204391 4.329899 5.360885 4.699956 5.241583 2.816095 1.103418 4.120542 4.849708 5.557732 3.314504 2.980582 2.259450 5.745417 6.395690 3.088633 4.688402 5.434208 6.359248 5.767912 5.431878 6.266539 5.052732 1.793914 1.770272 0.000000 2.621435 3.555853 3.973068 4.337276 4.626148 3.554705 5.301161 4.892121 2.156163 4.326225 2.199462 4.745492 1.096871 6.530790 7.630530 5.028617 3.626450 5.084507 5.593632 4.752533 3.880125 5.756445 4.244744 5.873805 2.486006 5.341469 4.588349 4.106424 5.669758 4.964466 4.872170 0.000000 8.336598 5.448542 4.862760 4.608892 4.781748 6.151480 3.789062 4.604965 6.819318 5.959510 7.353466 6.265674 7.595674 2.309012 1.074558 4.097487 5.635710 4.508510 3.985649 5.648643 6.535698 4.246174 5.639896 4.530764 7.369409 5.258980 6.583347 6.731994 5.613579 7.299839 6.307267 8.619765 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:15,12,10,14,8,13,5,9,4,6,7,3,11,2,1/CRV:1.2,4.2,6.3,8.3,13.3,15.1/rA:33O1CCCCCCCC3CC3CC3C2C2HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5s7;s2;s2;s1s6;s6;s9s11;s7;s14;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9300707 0.4836183 0.4099894 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= 8001 NPrTT= 40272 LenC2= 7642 LenP2D= 26208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.40D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.276237524444 -618.385814449264 -0.109576924821 -618.472073663194 -0.086259213929 -616.185670786448 2.286402876746 -618.307514738777 -2.121843952329 -618.577724958437 -0.270210219660 -618.587148072352 -0.009423113915 -618.588523951571 -0.001375879219 -618.589269728379 -0.000745776808 -618.589291082085 -0.000021353706 -618.589293624742 -0.000002542658 -618.589254461046 0.000039163696 -618.589254736953 -0.000000275907 -618.589254614707 0.000000122245 -618.589254766878 -0.000000152170 -618.589254774963 -0.000000008085 -618.589254775097 -0.000000000134 -618.589254775219 -0.000000000123 -618.589254775253 -0.000000000034 -618.589254775231 0.000000000023 -618.589254775 20 6.152315706321e+02 -3.464848309358e+03 1.217199475063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511278. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 2.54D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.04D+02 1.90D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 5.26D-01 8.90D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 1.57D-04 1.05D-03. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 2.48D-08 3.47D-05. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.23D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 5.18D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.442 5.165 138.449 17.293 -5.354 122.739 294.550 32.403 239.721 62.388 -8.496 226.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.600S 2017-10-22T13:15:58.000+02:00 -18.74699 -9.97964 -9.93335 -9.92967 -9.92818 -9.91360 -9.91237 -9.91142 -9.91126 -9.90499 -9.90231 -9.90162 -9.90095 -9.89686 -9.88071 -0.93913 -0.79359 -0.74656 -0.71900 -0.69688 -0.66890 -0.66033 -0.62112 -0.60050 -0.56915 -0.55024 -0.53589 -0.50919 -0.47278 -0.44447 -0.44175 -0.43096 -0.42034 -0.40487 -0.39977 -0.38652 -0.37839 -0.36809 -0.36546 -0.35403 -0.34388 -0.33709 -0.32936 -0.32501 -0.31929 -0.30968 -0.30663 -0.30588 -0.28707 -0.27127 -0.26589 -0.23981 -0.23633 -0.23531 -0.19224 -0.09351 0.00576 0.00707 0.01113 0.07214 0.07650 0.08927 0.09487 0.10354 0.10465 0.11178 0.12000 0.12439 0.12867 0.13642 0.14161 0.14458 0.15025 0.15593 0.15852 0.16155 0.16948 0.17411 0.17801 0.19046 0.19291 0.20076 0.20638 0.21002 0.21286 0.22322 0.22700 0.23374 0.23507 0.24400 0.24742 0.26684 0.27815 0.28450 0.29844 0.30263 0.31305 0.32920 0.33095 0.34184 0.34374 0.35220 0.35435 0.36422 0.37538 0.39268 0.40000 0.40349 0.40620 0.42292 0.42686 0.44153 0.44227 0.45141 0.46762 0.48249 0.48711 0.49268 0.49969 0.50897 0.52151 0.54031 0.54236 0.56516 0.57941 0.59309 0.59966 0.63548 0.65096 0.66374 0.67147 0.73712 0.76810 0.78756 0.80743 0.83122 0.84120 0.84830 0.86038 0.87139 0.92173 0.92772 0.95093 0.96044 0.96713 0.97333 1.00169 1.00318 1.03258 1.05549 1.06137 1.07071 1.11188 1.11846 1.12952 1.13928 1.14673 1.18050 1.19533 1.21777 1.23146 1.25874 1.28518 1.31594 1.32912 1.38968 1.39831 1.43171 1.46970 1.51184 1.69511 22.36596 22.42582 22.53082 22.54397 22.59696 22.61550 22.62593 22.65935 22.68168 22.68821 22.70041 22.70812 22.72554 22.76507 41.56027 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 O 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 H H -0.222057 0.295387 -0.149175 -0.502244 -0.509054 -0.189008 -0.181830 -0.425017 -0.166834 -0.754673 0.144006 -0.749771 -0.366347 0.203437 -0.541839 0.234177 0.225473 0.230170 0.233647 0.197333 0.237635 0.231104 0.210148 0.212679 0.227284 0.224448 0.217442 0.225874 0.210221 0.240429 0.229633 0.246996 0.280327 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 O C C C C C C C C C C C C C C -0.222057 0.295387 0.085002 -0.046601 -0.078074 0.048627 0.049274 -0.002190 0.060450 -0.086909 0.144006 -0.069488 -0.119350 0.203437 -0.261513 0.00000 1.17960882e+00 8.42534764e-01 4.57225450e-01 1.64442421e+02 5.16497493e+00 1.38449331e+02 1.72933995e+01 -5.35366375e+00 1.22738624e+02 -12.8746 -0.0005 -0.0004 -0.0003 9.5838 22.5282 59.5123 76.8844 80.2003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.4412 76.8651 80.0289 137.2075 166.8369 172.0281 202.9648 216.6945 233.3834 260.0237 280.7108 301.6893 327.9683 339.4257 386.9613 411.0186 416.9486 453.2828 494.0028 518.4373 532.1827 560.2120 633.2584 637.1955 638.5399 671.9925 699.0051 724.9109 771.7873 796.3748 820.9116 830.2840 877.5949 912.4832 933.3377 958.6943 969.8921 982.4422 998.1733 1004.5246 1028.6234 1048.7683 1077.4772 1084.2637 1105.0030 1118.7465 1145.9577 1151.6116 1161.4017 1188.7623 1205.9882 1223.7362 1252.4774 1257.6016 1274.1008 1292.8638 1310.9044 1324.5499 1333.2725 1342.1630 1349.7534 1359.4676 1368.4903 1390.0537 1391.6767 1454.8040 1459.9232 1462.3623 1468.4160 1469.9838 1480.0216 1481.3401 1580.0034 1624.9510 2126.6900 2943.8652 2970.7372 2972.9789 2974.0137 2976.6867 2986.5527 2992.1936 2996.9028 3030.6345 3051.6917 3061.4166 3067.0625 3075.4715 3081.0421 3087.0827 3099.2849 3140.2805 3424.5149 5.8491 4.2294 3.9331 2.8259 1.7811 1.8808 2.0295 1.1716 3.0015 2.7072 3.2707 3.2965 2.8663 2.5414 2.7803 2.8538 3.5938 3.2449 3.2847 3.0963 4.7247 4.3560 1.3393 1.5056 2.2670 3.6907 2.4696 2.9802 2.1132 3.3617 1.8461 2.3728 2.1486 1.9269 1.8998 1.9000 1.7172 1.8070 1.3545 1.6969 1.9664 1.8765 2.2441 1.9771 1.7630 1.9851 2.0106 1.6916 1.5348 1.5709 1.6318 1.5873 1.3678 1.7950 1.3685 1.7171 1.4511 1.3701 1.6235 1.4201 1.5222 1.4300 1.5818 1.2298 1.2582 1.0792 1.0794 1.0684 1.0634 1.0596 1.0632 1.0596 9.5128 7.3338 6.0627 1.0795 1.0744 1.0461 1.0723 1.0606 1.0660 1.0369 1.0679 1.0997 1.1014 1.0998 1.0991 1.0882 1.0992 1.0995 1.0987 1.0958 1.1578 0.0122 0.0147 0.0148 0.0313 0.0292 0.0328 0.0493 0.0324 0.0963 0.1078 0.1519 0.1768 0.1817 0.1725 0.2453 0.2841 0.3681 0.3928 0.4723 0.4903 0.7884 0.8055 0.3164 0.3602 0.5446 0.9820 0.7109 0.9227 0.7416 1.2561 0.7330 0.9638 0.9750 0.9453 0.9751 1.0289 0.9518 1.0276 0.7951 1.0088 1.2259 1.2161 1.5350 1.3695 1.2683 1.4638 1.5556 1.3218 1.2198 1.3080 1.3983 1.4005 1.2642 1.6727 1.3088 1.6911 1.4693 1.4163 1.7004 1.5072 1.6340 1.5571 1.7453 1.4001 1.4357 1.3458 1.3555 1.3462 1.3510 1.3491 1.3722 1.3699 13.9919 11.4092 16.1558 5.5122 5.5868 5.4474 5.5879 5.5371 5.6022 5.4700 5.6510 5.9511 6.0432 6.0731 6.0917 6.0641 6.1479 6.1736 6.2180 6.3666 7.9999 3.7279 0.4184 0.4785 0.2890 0.2687 0.7662 0.7943 0.5131 1.0902 0.8929 2.0661 4.7737 0.7437 2.0775 1.1076 0.2032 6.9337 0.2221 3.6664 1.7547 1.6892 1.8129 69.7915 53.5336 25.5917 1.8680 0.5943 0.9991 6.6152 2.8998 25.3494 16.4416 0.8555 1.4195 13.1634 1.1204 4.4711 10.5343 2.7690 0.7281 0.5043 9.7776 4.1346 15.8205 1.6908 8.6765 5.0544 8.8367 1.3730 3.1134 1.4676 26.4754 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