Gaussian 09 GINC-KIMIK2027 CBGUSER 000141858 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3/rA:28CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s1;s2;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26450.inp" -scrdir="/scratch/" chk=000141858.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141858 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 5 9 4 6 10 4 13 14 15 16 7 17 18 8 19 20 8 21 22 23 24 11 25 12 26 12 27 28 1.5953 1.5661 1.5408 1.4997 1.5656 1.5355 1.5107 1.5473 1.0947 1.0974 1.0947 1.0961 1.523 1.0969 1.0979 1.5244 1.097 1.0989 1.5256 1.0964 1.0959 1.0963 1.0963 1.3398 1.0853 1.3389 1.0852 1.4412 1.0854 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 1 7 7 17 2 2 2 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 11 2 2 12 9 9 12 10 10 11 1 1 1 1 1 1 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 11 11 11 12 12 12 3 5 9 5 9 9 4 6 10 6 10 10 4 13 14 13 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 25 25 12 26 26 12 27 27 11 28 28 86.8095 115.8224 114.3042 111.4058 114.1887 112.0631 86.6301 116.2106 114.4165 117.6787 111.6834 108.9333 88.2947 116.6703 115.3814 115.0645 113.2268 107.509 88.5164 116.7266 114.7602 115.0166 113.4676 107.6551 110.8283 111.3338 110.7829 110.1208 108.0531 105.5459 113.3213 110.2003 109.6998 109.3732 107.4536 106.5354 110.0541 110.6321 109.2474 110.2239 109.3382 107.2892 111.3816 110.3277 109.0306 109.9338 109.3803 106.6634 120.4205 119.6547 119.9247 119.9089 119.1145 120.9624 123.0381 119.9022 117.0336 122.7425 120.0466 117.2067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 2 2 3 3 5 5 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 6 6 1 1 1 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 25 25 2 2 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 4 6 10 4 6 10 4 6 10 4 13 14 4 13 14 4 13 14 7 17 18 7 17 18 7 17 18 11 25 11 25 11 25 3 15 16 3 15 16 3 15 16 8 19 20 8 19 20 8 19 20 12 26 12 26 12 26 2 15 16 2 15 16 2 15 16 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 27 12 27 11 28 11 28 10 28 10 28 23.0012 142.3193 -89.3164 -89.2775 30.0406 158.4049 138.159 -102.5228 25.8414 -23.2576 -140.6017 91.7397 93.2765 -24.0676 -151.7262 -138.526 104.13 -23.5287 -42.1121 -165.0488 77.8233 -139.1938 97.8695 -19.2584 91.478 -31.4587 -148.5866 -16.1666 163.9258 81.6445 -98.2631 -150.4929 29.5994 -23.2676 -140.6923 91.9939 -141.219 101.3563 -25.9576 91.7061 -25.7186 -153.0325 -34.1998 -157.1239 85.885 66.4171 -56.507 -173.4981 -165.1925 71.8834 -45.1077 -19.5001 161.8608 -115.8749 65.486 112.4528 -66.1863 23.6958 142.6672 -92.7595 142.4997 -98.5289 26.0445 -93.297 25.6745 150.2478 59.7929 -62.2575 179.849 -176.5712 61.3783 -56.5152 -61.7605 176.1891 58.2956 52.0188 -70.3589 172.8169 175.3984 53.0208 -63.8034 -69.3365 168.2859 51.4616 -65.9396 56.6647 173.4675 56.3525 178.9568 -64.2404 174.0594 -63.3363 53.4665 -1.5989 -179.6829 178.3084 0.2245 1.9955 -178.7737 -179.3911 -0.1603 10.0684 -169.1829 -171.7963 8.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5345 LenP2D= 19194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00451 0.00729 0.01008 0.01354 0.01455 0.01628 0.02043 0.02136 0.02445 0.02491 0.02584 0.03071 0.03374 0.03504 0.03825 0.04324 0.04663 0.04742 0.04760 0.04845 0.05031 0.05347 0.05565 0.05984 0.06186 0.06370 0.06452 0.07059 0.07695 0.07902 0.08004 0.08075 0.08475 0.08482 0.08609 0.10026 0.10826 0.11467 0.12060 0.13018 0.15936 0.15970 0.16000 0.16056 0.16896 0.17896 0.20548 0.21998 0.23887 0.25588 0.26419 0.27510 0.27613 0.28551 0.29439 0.30088 0.30402 0.31258 0.33758 0.33859 0.33957 0.33994 0.34028 0.34062 0.34092 0.34099 0.34120 0.34177 0.34273 0.34356 0.35261 0.35357 0.35364 0.35451 0.37295 0.54158 0.57161 RFO step: Lambda=-1.08018412D-06. 1 2 3 0.00185133 0.00000284 0.00000000 0.00000276 0.00000178 0.00000178 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 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 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 D102 D103 D104 D105 3.02578 2.99562 2.93977 2.86076 2.97935 2.93435 2.87452 2.96284 2.08530 2.08461 2.08615 2.08942 2.92035 2.09462 2.09643 2.92276 2.09703 2.09642 2.92119 2.09610 2.09250 2.09756 2.09254 2.58368 2.07789 2.58264 2.07964 2.78568 2.07330 2.07381 1.52480 1.96571 2.02021 1.93125 2.02752 1.95630 1.53436 2.06456 1.95123 2.07078 1.93061 1.89139 1.54955 2.02894 1.94878 2.05760 1.94659 1.91004 1.55043 2.03514 1.95771 2.03471 1.96571 1.90157 1.97636 1.90162 1.91361 1.93377 1.87804 1.85651 1.99093 1.90250 1.88737 1.93052 1.88782 1.85962 1.91318 1.92527 1.91560 1.91516 1.92518 1.86910 1.93280 1.92795 1.90614 1.89926 1.93447 1.86205 2.11868 2.05981 2.10408 2.15343 2.02642 2.10133 2.11034 2.10493 2.06782 2.11952 2.09624 2.06669 0.34543 2.46916 -1.59887 -1.59720 0.52653 2.74168 2.40319 -1.75626 0.45889 -0.34728 -2.45470 1.62039 1.62876 -0.47866 -2.68676 -2.39827 1.77750 -0.43060 -0.75757 -2.91796 1.33996 -2.43242 1.69037 -0.33489 1.55703 -0.60335 -2.62862 -0.36736 2.81180 1.38455 -1.71948 -2.65462 0.52454 -0.34911 -2.43239 1.64110 -2.46733 1.73257 -0.47713 1.61503 -0.46825 -2.67794 -0.59015 -2.75732 1.51076 1.23011 -0.93706 -2.95217 -2.83358 1.28243 -0.73267 -0.29891 2.91060 -1.97845 1.23107 2.00694 -1.06672 0.35261 2.43627 -1.63013 2.43467 -1.76485 0.45193 -1.61712 0.46654 2.68332 1.06852 -1.04221 -3.09766 -3.07199 1.10046 -0.95500 -1.04915 3.12330 1.06785 0.86735 -1.23804 3.00240 3.01941 0.91402 -1.12873 -1.23330 2.94449 0.90174 -1.10763 1.01473 3.05713 1.00920 3.13156 -1.10922 3.06434 -1.09649 0.94592 0.06317 -3.09350 -3.11694 0.00958 0.00583 -3.09397 3.07670 -0.02310 0.13662 -3.04608 -2.99022 0.11027 0.00017 0.00005 -0.00006 -0.00015 -0.00001 -0.00015 -0.00010 0.00005 -0.00005 -0.00008 -0.00003 -0.00011 -0.00007 -0.00009 -0.00006 0.00005 -0.00005 -0.00010 -0.00005 -0.00005 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00003 -0.00007 -0.00019 -0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00006 0.00003 0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00005 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00008 -0.00004 -0.00007 0.00010 -0.00003 0.00004 0.00003 -0.00008 0.00008 -0.00005 -0.00003 -0.00002 -0.00003 0.00001 0.00004 0.00003 0.00007 -0.00004 -0.00005 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00004 -0.00008 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00004 0.00003 0.00004 0.00004 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00000 -0.00004 -0.00005 -0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00008 -0.00010 -0.00055 0.00015 0.00004 0.00012 -0.00020 -0.00032 -0.00016 -0.00026 -0.00014 0.00019 -0.00010 -0.00006 -0.00004 -0.00018 -0.00012 -0.00001 -0.00021 -0.00014 -0.00016 -0.00014 -0.00010 -0.00014 -0.00002 0.00003 0.00005 -0.00012 -0.00018 -0.00017 -0.00032 0.00039 -0.00031 -0.00036 0.00054 -0.00014 0.00038 -0.00043 -0.00021 0.00032 0.00004 -0.00005 0.00017 -0.00034 -0.00006 -0.00030 0.00043 -0.00012 0.00017 -0.00009 -0.00029 0.00001 0.00024 -0.00056 0.00024 -0.00008 0.00048 0.00011 -0.00018 -0.00009 -0.00019 0.00064 -0.00030 -0.00012 0.00010 0.00028 0.00005 0.00023 -0.00025 -0.00022 -0.00010 0.00012 0.00000 -0.00001 -0.00019 0.00009 -0.00002 -0.00015 0.00001 0.00015 0.00024 -0.00003 -0.00024 -0.00012 0.00012 -0.00001 -0.00002 -0.00016 0.00013 0.00063 0.00041 0.00039 0.00107 0.00085 0.00083 0.00021 0.00000 -0.00002 -0.00067 -0.00062 -0.00106 -0.00112 -0.00107 -0.00151 -0.00096 -0.00091 -0.00135 -0.00114 -0.00155 -0.00143 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0.00051 0.00019 -0.00010 0.00042 -0.00102 -0.00002 -0.00036 0.00056 -0.00011 0.00003 0.00047 -0.00050 0.00007 0.00034 -0.00042 0.00042 -0.00043 -0.00004 -0.00103 -0.00166 -0.00052 -0.00024 -0.00087 0.00027 -0.00186 -0.00249 -0.00135 0.00104 0.00060 0.00038 0.00069 0.00026 0.00004 0.00071 0.00028 0.00006 -0.00133 -0.00095 -0.00140 -0.00069 -0.00032 -0.00077 0.00009 0.00046 0.00001 -0.00106 -0.00406 -0.00147 -0.00447 -0.00218 -0.00518 0.00099 0.00063 0.00106 0.00025 -0.00011 0.00031 0.00074 0.00038 0.00081 0.00297 0.00372 0.00303 0.00318 0.00393 0.00323 0.00223 0.00298 0.00228 0.00341 0.00338 0.00352 0.00349 0.00461 0.00458 -0.00091 -0.00023 0.00000 -0.00023 0.00045 0.00068 -0.00039 0.00029 0.00053 0.00235 0.00239 0.00218 0.00229 0.00232 0.00212 0.00216 0.00219 0.00199 -0.00210 -0.00308 -0.00311 -0.00279 -0.00377 -0.00380 -0.00275 -0.00373 -0.00376 -0.00105 -0.00022 -0.00058 -0.00148 -0.00065 -0.00101 -0.00154 -0.00071 -0.00108 0.00184 0.00054 0.00493 0.00364 -0.00275 -0.00120 -0.00268 -0.00114 0.00005 -0.00148 0.00132 -0.00021 3.02689 2.99595 2.93946 2.85989 2.97925 2.93390 2.87422 2.96272 2.08503 2.08435 2.08599 2.08907 2.91987 2.09434 2.09624 2.92305 2.09685 2.09607 2.92101 2.09593 2.09238 2.09733 2.09231 2.58349 2.07761 2.58256 2.07950 2.78523 2.07313 2.07363 1.52455 1.96554 2.02074 1.93064 2.02680 1.95717 1.53456 2.06529 1.95098 2.06996 1.93009 1.89189 1.55002 2.02927 1.94821 2.05768 1.94588 1.91036 1.55073 2.03557 1.95675 2.03478 1.96579 1.90164 1.97527 1.90219 1.91422 1.93374 1.87821 1.85633 1.99057 1.90235 1.88820 1.93023 1.88758 1.85990 1.91294 1.92490 1.91632 1.91545 1.92480 1.86909 1.93331 1.92814 1.90605 1.89968 1.93345 1.86203 2.11832 2.06036 2.10398 2.15347 2.02689 2.10083 2.11041 2.10527 2.06740 2.11994 2.09581 2.06665 0.34440 2.46750 -1.59939 -1.59745 0.52565 2.74194 2.40133 -1.75875 0.45754 -0.34624 -2.45410 1.62077 1.62945 -0.47840 -2.68672 -2.39755 1.77778 -0.43054 -0.75890 -2.91891 1.33855 -2.43312 1.69006 -0.33567 1.55712 -0.60289 -2.62861 -0.36842 2.80773 1.38308 -1.72395 -2.65679 0.51936 -0.34811 -2.43175 1.64216 -2.46708 1.73246 -0.47681 1.61578 -0.46787 -2.67714 -0.58718 -2.75360 1.51378 1.23329 -0.93313 -2.94893 -2.83136 1.28541 -0.73039 -0.29550 2.91399 -1.97493 1.23456 2.01156 -1.06214 0.35170 2.43604 -1.63013 2.43444 -1.76440 0.45261 -1.61751 0.46683 2.68385 1.07088 -1.03982 -3.09548 -3.06970 1.10279 -0.95288 -1.04699 3.12550 1.06983 0.86526 -1.24112 2.99929 3.01663 0.91025 -1.13253 -1.23605 2.94076 0.89798 -1.10868 1.01451 3.05655 1.00772 3.13091 -1.11023 3.06279 -1.09720 0.94484 0.06500 -3.09296 -3.11201 0.01322 0.00308 -3.09518 3.07402 -0.02424 0.13667 -3.04756 -2.98890 0.11006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000044 0.009498 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570205e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 5 9 4 6 10 4 13 14 15 16 7 17 18 8 19 20 8 21 22 23 24 11 25 12 26 12 27 28 1.6012 1.5852 1.5557 1.5139 1.5766 1.5528 1.5211 1.5679 1.1035 1.1031 1.1039 1.1057 1.5454 1.1084 1.1094 1.5467 1.1097 1.1094 1.5458 1.1092 1.1073 1.11 1.1073 1.3672 1.0996 1.3667 1.1005 1.4741 1.0971 1.0974 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 1 7 7 17 2 2 2 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 11 2 2 12 9 9 12 10 10 11 1 1 1 1 1 1 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 11 11 11 12 12 12 3 5 9 5 9 9 4 6 10 6 10 10 4 13 14 13 14 14 3 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 25 25 12 26 26 12 27 27 11 28 28 87.3643 112.627 115.7497 110.6526 116.1684 112.0878 87.9124 118.2905 111.7971 118.6472 110.6158 108.3687 88.7827 116.2495 111.657 117.892 111.5313 109.4373 88.8334 116.6048 112.1688 116.5803 112.6267 108.952 113.2371 108.9546 109.6419 110.797 107.6038 106.3702 114.072 109.0054 108.1383 110.6107 108.164 106.5486 109.6173 110.31 109.7559 109.7307 110.3048 107.0916 110.7412 110.4636 109.2139 108.8198 110.8371 106.6878 121.3914 118.0181 120.5551 123.3826 116.1053 120.3972 120.9137 120.6035 118.4773 121.4394 120.106 118.4126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 2 2 3 3 5 5 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 6 6 1 1 1 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 25 25 2 2 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 4 6 10 4 6 10 4 6 10 4 13 14 4 13 14 4 13 14 7 17 18 7 17 18 7 17 18 11 25 11 25 11 25 3 15 16 3 15 16 3 15 16 8 19 20 8 19 20 8 19 20 12 26 12 26 12 26 2 15 16 2 15 16 2 15 16 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 27 12 27 11 28 11 28 10 28 10 19.7918 141.4727 -91.6087 -91.5131 30.1678 157.0864 137.6929 -100.6263 26.2924 -19.8976 -140.6437 92.8415 93.3208 -27.4252 -153.9401 -137.4106 101.8434 -24.6715 -43.4058 -167.1868 76.7738 -139.3677 96.8513 -19.1881 89.2113 -34.5697 -150.6091 -21.0483 161.104 79.3286 -98.519 -152.0982 30.0541 -20.0023 -139.3655 94.0282 -141.3679 99.269 -27.3373 92.5345 -26.8286 -153.4349 -33.8132 -157.9829 86.5599 70.4802 -53.6894 -169.1466 -162.3524 73.478 -41.9792 -17.1264 166.7653 -113.3568 70.535 114.9894 -61.1188 20.2032 139.5881 -93.3998 139.4965 -101.1186 25.8934 -92.6542 26.7307 153.7427 61.2218 -59.714 -177.4831 -176.0123 63.0518 -54.7172 -60.112 178.9522 61.1831 49.6957 -70.9345 172.0246 172.9996 52.3693 -64.6716 -70.6631 168.7067 51.6658 -63.4627 58.1395 175.1608 57.823 179.4251 -63.5536 175.5736 -62.8243 54.197 3.6191 -177.2444 -178.5874 0.5491 0.334 -177.2715 176.2821 -1.3235 7.8276 -174.5275 -171.3269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3/rA:28CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s1;s2;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.595333 0.000000 1.566105 2.172479 0.000000 2.168527 1.565583 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3.783547 3.994968 4.378375 4.859948 1.367224 2.478403 0.000000 2.914330 2.543493 3.476338 3.579663 4.348187 3.539217 4.776648 4.782263 2.472484 1.366676 1.474116 0.000000 2.297378 3.159811 1.103494 2.301009 2.723163 4.378822 4.157211 4.489138 3.299997 4.099029 4.234826 4.532710 0.000000 2.240647 2.730102 1.103127 2.223652 3.508325 4.262419 4.759452 4.941691 2.727784 2.965896 3.097522 3.144270 1.801321 0.000000 3.159522 2.294180 2.286009 1.103945 4.138771 3.345316 4.852585 4.233347 4.279591 2.699524 4.493992 3.777273 2.990589 2.510496 0.000000 2.754106 2.241370 2.239332 1.105674 3.023230 2.815034 3.635131 3.026577 4.228542 3.475787 4.907702 4.575798 2.549380 3.118310 1.798348 0.000000 2.183778 3.565726 3.129691 3.958519 1.108427 4.047912 2.198458 3.499387 2.611488 4.696515 3.963992 4.846649 3.051699 3.902712 5.028096 4.001272 0.000000 2.193409 3.007371 2.559889 2.870191 1.109381 3.398698 2.157762 2.731911 3.442738 4.443574 4.653242 5.060210 2.368902 3.624543 3.943174 2.515376 1.775523 0.000000 3.602318 2.182865 4.154161 2.902575 3.977009 1.109699 3.510463 2.198165 4.622175 2.837672 4.814888 4.075832 4.941387 4.770310 3.248442 2.910514 5.047033 4.141523 0.000000 3.159225 2.171275 4.292858 3.596484 3.552741 1.109379 2.853972 2.166251 3.677445 2.566177 3.771304 3.322364 5.157724 4.816886 4.182772 3.879382 4.422267 4.171775 1.778608 0.000000 2.845767 3.239465 4.342629 4.394587 2.192835 2.768574 1.109211 2.185785 3.143750 4.191999 3.968133 4.476531 4.795196 5.083158 5.387211 4.445609 2.565071 3.087752 3.816067 2.631955 0.000000 3.538955 4.037754 4.672082 4.677283 2.184299 3.507911 1.107305 2.191728 4.284609 5.347966 5.373287 5.866796 4.768158 5.638431 5.741266 4.320135 2.502655 2.495537 4.361376 3.819028 1.782815 0.000000 3.383769 2.953526 3.958366 3.155227 2.734581 2.196500 2.174553 1.109983 4.700154 4.368844 5.525907 5.402009 4.231114 4.969952 4.000452 2.485010 3.738832 2.470156 2.499711 3.089249 3.094955 2.534029 0.000000 4.089764 3.537482 5.123741 4.371501 3.498111 2.178434 2.198527 1.107326 5.018290 4.634839 5.645759 5.517351 5.592575 6.014004 5.163407 4.002374 4.359816 3.724590 2.557498 2.435331 2.560106 2.508558 1.778800 0.000000 2.250487 3.619688 3.290232 4.382496 2.727259 4.501324 3.605475 4.685236 1.099574 3.990997 2.146365 3.477322 3.666802 3.422237 5.215893 4.967445 2.324653 3.649622 5.530326 4.491122 3.309760 4.303772 5.239053 5.523875 0.000000 3.578664 2.235648 3.776911 2.956071 4.830900 2.822246 5.006642 4.337069 3.994152 1.100498 3.480602 2.144982 4.851864 3.706243 2.751081 3.795448 5.686894 5.223257 2.735294 2.897139 4.997144 6.086067 4.744171 4.961225 5.091130 0.000000 3.516674 4.061647 4.334813 5.081367 4.655278 4.995219 5.208869 5.817879 2.144843 3.443497 1.097144 2.217894 5.118117 3.946199 5.529240 5.993055 4.644155 5.578316 5.822017 4.633277 4.652731 6.137165 6.542323 6.535533 2.484779 4.350303 0.000000 4.006312 3.536766 4.442951 4.485365 5.442504 4.408933 5.812425 5.746523 3.441600 2.139330 2.217389 1.097415 5.495400 3.948493 4.484161 5.511305 5.910174 6.153338 4.797995 4.066422 5.433966 6.903122 6.388880 6.398660 4.354608 2.474080 2.521659 0.000000 1.4061698 0.9108711 0.8567450 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 27328 LenC2= 5336 LenP2D= 19108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.14D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.886255213573 -465.964864628964 -0.078609415391 -466.148057104573 -0.183192475609 -466.150177727459 -0.002120622886 -466.153905594549 -0.003727867090 -466.154487741778 -0.000582147228 -466.154499594967 -0.000011853189 -466.154507220060 -0.000007625094 -466.154635732854 -0.000128512794 -466.154636059483 -0.000000326629 -466.154636061031 -0.000000001548 -466.154636105402 -0.000000044372 -466.154636110154 -0.000000004752 -466.154636110310 -0.000000000155 -466.154636110314 -0.000000000005 -466.154636110335 -0.000000000020 -466.154636110 16 4.642912237468e+02 -2.550541376221e+03 8.856501593731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11686264e-01 3.71984544e-02 5.55476585e-02 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 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 -0.018597060 -0.008593799 0.003977562 0.018343289 0.005359284 0.001808163 0.007879825 -0.004684243 0.014303615 -0.009622277 0.010101635 0.004599030 -0.000863962 0.005335139 -0.001216543 0.000662570 0.002692751 -0.001572220 0.007973743 -0.002356875 0.000909411 0.004366982 0.001266977 -0.004953107 0.017512050 -0.006067387 0.002177188 0.016276317 -0.000526351 0.010386568 -0.019693114 -0.007578089 -0.011667549 -0.021489418 0.002823021 -0.006937199 0.002719908 -0.006782927 0.003146379 -0.004009512 0.001453661 -0.004575685 -0.003134064 0.006637840 0.001752650 0.006038703 -0.001225538 -0.001610256 -0.005086189 -0.006431677 -0.000062447 0.002801969 0.002834533 0.006098698 -0.001375835 0.008206533 0.001825370 -0.004709126 -0.000184211 -0.005343643 -0.003644681 -0.001150847 -0.006768828 0.006745744 -0.004072125 -0.002101451 0.004331801 0.000138505 0.007157522 0.004890341 0.003997208 -0.004462115 0.003096562 -0.008929410 -0.000219743 0.002225649 0.009197888 0.000566833 -0.006114035 -0.005241633 -0.003568959 -0.007526181 0.003780138 -0.003649246 0.021489418 0.007176710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.163991352016 -466.164117871545 -0.000126519529 -466.164112177219 0.000005694326 -466.164119123310 -0.000006946091 -466.164269134872 -0.000150011562 -466.164269442763 -0.000000307891 -466.164269361518 0.000000081245 -466.164269537564 -0.000000176046 -466.164269552393 -0.000000014829 -466.164269552693 -0.000000000301 -466.164269552845 -0.000000000151 -466.164269552856 -0.000000000011 -466.164269553 12 4.635689585855e+02 -2.531453871340e+03 8.765410233832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -9.905862 -9.904892 -9.895138 -9.893857 -9.893787 -9.891210 -9.887549 -9.886526 -9.886010 -9.885002 -9.884748 -9.884726 -0.789205 -0.718951 -0.702752 -0.688773 -0.636069 -0.609742 -0.565870 -0.551451 -0.516950 -0.512181 -0.478115 -0.435075 -0.418232 -0.408667 -0.404268 -0.390251 -0.381646 -0.366340 -0.348193 -0.336764 -0.326726 -0.322783 -0.304305 -0.300703 -0.292772 -0.284023 -0.277722 -0.259815 -0.254271 -0.249657 -0.234613 -0.176091 -0.056442 0.043171 0.087759 0.089447 0.098557 0.103550 0.109964 0.115408 0.120118 0.134189 0.136118 0.146030 0.148078 0.157705 0.163112 0.173246 0.174196 0.178602 0.187778 0.196061 0.199230 0.213062 0.218593 0.225018 0.238688 0.240197 0.246038 0.258319 0.263761 0.272388 0.279278 0.285802 0.298078 0.301942 0.320404 0.335205 0.351926 0.356286 0.358418 0.367321 0.376579 0.385831 0.396924 0.406962 0.408649 0.424403 0.437241 0.445747 0.464234 0.470276 0.477861 0.495753 0.496657 0.508021 0.526275 0.537188 0.556019 0.558985 0.584514 0.609577 0.629334 0.635201 0.658189 0.668376 0.705946 0.733201 0.742938 0.790807 0.807867 0.867084 0.907406 0.920047 0.932052 0.979571 0.990729 0.999814 1.024772 1.030077 1.037011 1.095732 1.117050 1.121362 1.138077 1.153703 1.163178 1.181617 1.200102 1.221453 1.226084 1.232966 1.338368 1.342238 1.398030 1.453165 1.477279 1.533921 22.378065 22.524384 22.551281 22.575265 22.609488 22.647454 22.663642 22.682057 22.696305 22.727512 22.739680 22.771418 15.958160 15.958269 15.955936 15.955741 15.955800 15.955490 15.957403 15.958300 15.957240 15.957165 15.957279 15.958147 1.313062 1.438427 1.414392 1.454021 1.540802 1.447553 1.439047 1.392772 1.265856 1.345964 1.320327 0.995999 1.041895 1.121535 1.146662 1.056781 1.097892 1.042204 1.223766 1.147870 1.167654 1.267432 1.251947 1.145911 1.196808 1.180254 1.253567 1.175106 1.308943 1.398084 1.408768 1.298248 1.362569 1.451538 1.091789 1.128798 1.128517 1.176082 1.152232 1.196556 1.144638 1.204488 1.233656 1.207560 1.121512 1.125195 1.157318 1.190287 1.157460 1.216339 1.311724 1.258026 1.398062 1.402437 1.226481 1.236588 1.357039 1.194083 1.197761 1.337642 1.227486 1.407547 1.251203 1.148878 1.265083 1.352918 1.599174 1.235536 1.894467 1.919524 1.871211 1.713259 1.788667 1.653874 1.808454 1.707712 1.856534 2.184924 2.310915 2.620177 2.254007 1.628553 2.374865 2.468072 2.075225 1.911223 2.169853 2.269716 2.364440 1.821244 1.498671 2.303259 2.011808 1.614379 2.055185 1.810439 2.062717 2.133337 2.508895 2.079543 2.336845 2.973162 2.870532 2.869042 2.961526 2.973287 3.061265 3.107920 3.125819 2.963089 3.097961 2.839192 2.668624 2.672033 2.659104 2.586097 2.733231 2.721186 2.684814 2.809875 2.703457 2.833843 2.919933 2.804065 2.808153 2.938873 3.052382 3.162414 57.410617 57.410498 57.398304 57.408141 57.407810 57.412963 57.398195 57.377373 57.398085 57.395473 57.384576 57.384671 4.635689585855D+02 PT651.600S 2017-07-14T16:15:49.000+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 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 0.315250 0.299573 -0.568078 -0.564837 -0.570645 -0.514098 -0.394218 -0.407036 -0.337994 -0.306769 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0.20953 -0.60465 -1.49553 -0.29761 -0.57676 -0.00070 -0.51354 -0.04360 0.38079 0.48233 0.76902 -0.85001 1.15239 2.60279 0.55592 1.02580 -1.35251 0.39056 1.29984 0.46170 -0.94548 0.77649 0.29374 -0.06728 -0.88790 -0.51324 -0.18401 -0.66365 -0.39775 -0.21823 -0.40877 -0.16762 0.20311 1.29362 0.91417 -0.24399 -0.00517 1.41055 -1.22988 -1.49192 -0.65950 0.60175 0.22069 -2.51266 -0.96446 -0.29474 -1.28315 -1.43624 -0.15012 2.16520 -0.10189 -0.01926 -0.08257 0.03600 0.00594 -0.04206 -0.02169 -0.02294 0.01631 0.05344 -0.01384 -0.06966 1 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.17439 0.81388 0.72166 0.57304 0.86744 0.85245 0.84703 0.00727 -0.11870 -0.01708 1.17439 0.81386 0.72347 0.56855 0.86845 0.84773 0.84950 -0.02922 -0.09314 -0.01129 1.17436 0.81414 0.72745 0.64936 0.92471 0.85221 0.85622 0.23570 0.15287 0.15748 1.17435 0.81416 0.72668 0.65332 0.91819 0.87035 0.84829 0.22940 0.18464 0.12062 1.17430 0.81415 0.72207 0.67686 0.86618 0.90223 0.88745 0.13252 0.19659 0.16107 1.17431 0.81414 0.72410 0.65274 0.85975 0.89605 0.89962 0.08754 0.18608 0.20472 1.17430 0.81425 0.72278 0.63301 0.90398 0.86385 0.88686 0.15987 0.07640 0.15019 1.17431 0.81423 0.72298 0.63264 0.87386 0.86264 0.91529 0.13732 0.06691 0.19413 1.17446 0.81400 0.75589 0.52908 0.87103 0.91402 0.79228 0.09138 0.16602 0.20754 1.17445 0.81401 0.75403 0.51279 0.88357 0.92521 0.76743 0.05384 0.16434 0.22357 1.17442 0.81416 0.75126 0.54745 0.89602 0.89595 0.81041 0.11466 0.02591 0.22500 1.17442 0.81416 0.75164 0.54123 0.91398 0.89860 0.78977 0.13569 0.00588 0.23280 0.51672 0.25161 0.51302 0.24680 0.51573 0.25456 0.51429 0.26559 0.51537 0.27410 0.51528 0.28147 0.51314 0.28301 0.51230 0.27224 0.51272 0.28281 0.51499 0.28802 0.51419 0.29857 0.51480 0.28055 0.51557 0.25835 0.51508 0.25685 0.51613 0.26837 0.51609 0.26882 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 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 0.278618 0.287704 -0.544512 -0.540003 -0.533432 -0.499058 -0.385478 -0.394303 -0.315718 -0.273235 -0.255249 -0.258170 0.231663 0.240178 0.229716 0.220122 0.210530 0.203248 0.203845 0.215454 0.204476 0.196998 0.187232 0.204649 0.226078 0.228064 0.215492 0.215090 0.00000 2.22865531e-01 6.20436754e-02 2.49088654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5665 0.1577 0.0633 0.5914 -71.3315 -70.5534 -74.5616 -0.5237 1.8011 0.5372 0.8173 1.5955 -2.4128 -0.5237 1.8011 0.5372 -18.9102 -0.4547 -1.7181 -7.0531 1.0171 -8.5481 -2.3881 -0.4702 -2.4219 -2.3141 -1164.1411 -628.5620 -574.0045 -9.4383 36.6974 -9.5400 6.5443 2.6795 -4.6467 -304.5347 -284.5582 -206.4287 3.3475 7.2022 1.8715 0 -466.1642696 6.591E-9 9.793E-5 0.6076429,1.1861941,-1.793837,-0.3893362,1.3390488,0.3994222 C01 [X(C12H16)] 0.2228655 0.0620437 0.0249089 @ -0.000008043 -0.000322970 -0.000403977 0.000044624 0.000186492 -0.000171514 -0.000006853 -0.000059664 0.000075560 -0.000009321 0.000052753 0.000051377 -0.000058370 -0.000003453 0.000145501 -0.000216414 0.000122505 0.000003015 -0.000051564 -0.000022107 -0.000030516 0.000053082 -0.000075621 0.000156945 -0.000016834 -0.000034865 0.000305392 0.000084423 0.000132681 0.000085045 0.000038769 0.000117113 0.000008474 0.000043548 -0.000205924 0.000001353 -0.000023333 0.000049331 -0.000013248 0.000079302 0.000034051 -0.000016949 0.000054635 -0.000020829 0.000023726 -0.000081091 -0.000003651 -0.000073175 0.000051294 0.000079546 0.000006137 -0.000004384 -0.000052845 -0.000064034 0.000030126 -0.000062733 0.000025029 0.000096173 0.000025080 0.000067996 -0.000015142 -0.000018958 0.000059442 -0.000012459 0.000048786 -0.000062445 -0.000013089 0.000020270 -0.000089531 -0.000030903 -0.000109568 -0.000000546 -0.000004920 0.000109882 -0.000137978 -0.000020526 -0.000061913 -0.000060576 -0.000030672 0.000073209 0.000052491 0.000027938 0.000003402 0.000057007 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3/rA:28CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s1;s2;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000141858 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3/rA:28CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s1;s2;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26879.inp" -scrdir="/scratch/" chk=000141858-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 000141858 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 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 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 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 (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| 0.000429 0.000105 0.024173 0.006057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.769572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.1796241324 152 352 152 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3/rA:28CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s1;s2;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.601174 0.000000 1.585215 2.200734 0.000000 2.205791 1.576602 1.567868 0.000000 1.555661 2.626877 2.583128 3.041868 0.000000 2.707701 1.552793 3.590480 2.691502 3.025627 0.000000 2.589460 2.981187 3.851836 3.804730 1.545385 2.544634 0.000000 3.054821 2.600480 4.025258 3.353130 2.526236 1.546657 1.545826 0.000000 1.513851 2.638488 2.630837 3.516445 2.546163 3.658567 3.377497 4.133399 0.000000 2.585801 1.521128 3.001510 2.547219 3.928774 2.492725 4.246804 3.880098 2.893791 0.000000 2.513415 2.972572 3.365649 4.003199 3.783547 3.994968 4.378375 4.859948 1.367223 2.478403 0.000000 2.914330 2.543493 3.476338 3.579663 4.348187 3.539217 4.776648 4.782262 2.472483 1.366675 1.474117 0.000000 2.297378 3.159811 1.103494 2.301009 2.723163 4.378823 4.157212 4.489139 3.299997 4.099029 4.234826 4.532711 0.000000 2.240648 2.730102 1.103127 2.223651 3.508325 4.262420 4.759452 4.941692 2.727784 2.965896 3.097522 3.144270 1.801321 0.000000 3.159522 2.294180 2.286009 1.103945 4.138771 3.345317 4.852585 4.233347 4.279590 2.699524 4.493992 3.777273 2.990589 2.510496 0.000000 2.754106 2.241370 2.239332 1.105674 3.023230 2.815034 3.635131 3.026577 4.228542 3.475786 4.907702 4.575798 2.549381 3.118310 1.798348 0.000000 2.183778 3.565727 3.129691 3.958519 1.108427 4.047912 2.198458 3.499387 2.611488 4.696515 3.963992 4.846649 3.051699 3.902713 5.028096 4.001272 0.000000 2.193409 3.007371 2.559889 2.870191 1.109380 3.398698 2.157761 2.731911 3.442738 4.443574 4.653242 5.060209 2.368902 3.624543 3.943174 2.515376 1.775522 0.000000 3.602318 2.182865 4.154162 2.902575 3.977009 1.109699 3.510463 2.198165 4.622175 2.837672 4.814888 4.075832 4.941387 4.770310 3.248443 2.910514 5.047033 4.141523 0.000000 3.159224 2.171275 4.292858 3.596483 3.552741 1.109378 2.853971 2.166251 3.677445 2.566177 3.771304 3.322364 5.157723 4.816885 4.182771 3.879382 4.422267 4.171774 1.778608 0.000000 2.845767 3.239466 4.342630 4.394587 2.192836 2.768575 1.109211 2.185785 3.143751 4.191999 3.968134 4.476532 4.795197 5.083160 5.387211 4.445610 2.565071 3.087752 3.816067 2.631955 0.000000 3.538955 4.037755 4.672083 4.677283 2.184299 3.507911 1.107305 2.191728 4.284609 5.347966 5.373287 5.866796 4.768158 5.638432 5.741267 4.320135 2.502655 2.495537 4.361376 3.819028 1.782815 0.000000 3.383769 2.953527 3.958367 3.155227 2.734582 2.196499 2.174553 1.109983 4.700154 4.368843 5.525906 5.402008 4.231115 4.969952 4.000452 2.485010 3.738832 2.470157 2.499710 3.089248 3.094955 2.534030 0.000000 4.089764 3.537483 5.123741 4.371501 3.498112 2.178433 2.198527 1.107326 5.018290 4.634839 5.645759 5.517350 5.592575 6.014004 5.163407 4.002374 4.359816 3.724591 2.557497 2.435330 2.560106 2.508559 1.778800 0.000000 2.250487 3.619688 3.290232 4.382496 2.727259 4.501325 3.605475 4.685236 1.099574 3.990996 2.146365 3.477322 3.666803 3.422238 5.215893 4.967445 2.324654 3.649622 5.530325 4.491121 3.309760 4.303772 5.239053 5.523875 0.000000 3.578664 2.235647 3.776911 2.956071 4.830899 2.822246 5.006641 4.337069 3.994151 1.100498 3.480602 2.144981 4.851865 3.706243 2.751081 3.795448 5.686894 5.223257 2.735294 2.897139 4.997144 6.086067 4.744171 4.961224 5.091129 0.000000 3.516674 4.061647 4.334813 5.081367 4.655278 4.995219 5.208869 5.817879 2.144843 3.443497 1.097144 2.217895 5.118117 3.946199 5.529240 5.993055 4.644155 5.578316 5.822018 4.633278 4.652732 6.137166 6.542324 6.535532 2.484778 4.350302 0.000000 4.006312 3.536766 4.442951 4.485364 5.442504 4.408933 5.812425 5.746523 3.441600 2.139330 2.217389 1.097415 5.495400 3.948493 4.484161 5.511305 5.910174 6.153338 4.797995 4.066422 5.433966 6.903122 6.388880 6.398659 4.354608 2.474080 2.521660 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3/rA:28CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s1;s2;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4061698 0.9108711 0.8567451 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= 5460 NPrTT= 27328 LenC2= 5336 LenP2D= 19108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.14D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.919839129642 -465.990618214022 -0.070779084381 -466.157421556372 -0.166803342350 -466.158022195405 -0.000600639033 -466.163584616104 -0.005562420698 -466.164153622652 -0.000569006549 -466.164163938492 -0.000010315839 -466.164168437018 -0.000004498526 -466.164228589225 -0.000060152207 -466.164228960704 -0.000000371479 -466.164228958665 0.000000002039 -466.164229026400 -0.000000067734 -466.164229043517 -0.000000017117 -466.164229043640 -0.000000000124 -466.164229043689 -0.000000000048 -466.164229043692 -0.000000000003 -466.164229044 16 4.635692255359e+02 -2.531454148000e+03 8.765410692881e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409899. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.46D-15 1.15D-09 XBig12= 2.19D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.46D-15 1.15D-09 XBig12= 6.75D+01 2.42D+00. 84 vectors produced by pass 2 Test12= 5.46D-15 1.15D-09 XBig12= 1.24D-01 4.14D-02. 84 vectors produced by pass 3 Test12= 5.46D-15 1.15D-09 XBig12= 3.41D-05 6.50D-04. 36 vectors produced by pass 4 Test12= 5.46D-15 1.15D-09 XBig12= 3.25D-09 6.35D-06. 3 vectors produced by pass 5 Test12= 5.46D-15 1.15D-09 XBig12= 1.31D-13 2.54D-08. 2 vectors produced by pass 6 Test12= 5.46D-15 1.15D-09 XBig12= 1.97D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 377 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.047 0.282 120.779 -9.250 -1.178 102.552 211.539 -0.025 236.232 -30.399 -3.569 173.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.500S 2017-07-14T16:21:45.000+02:00 -9.90586 -9.90489 -9.89514 -9.89386 -9.89378 -9.89121 -9.88755 -9.88653 -9.88600 -9.88500 -9.88474 -9.88472 -0.78920 -0.71895 -0.70275 -0.68877 -0.63607 -0.60974 -0.56587 -0.55145 -0.51695 -0.51218 -0.47812 -0.43507 -0.41823 -0.40867 -0.40427 -0.39025 -0.38164 -0.36634 -0.34819 -0.33676 -0.32673 -0.32278 -0.30430 -0.30070 -0.29277 -0.28402 -0.27772 -0.25982 -0.25427 -0.24966 -0.23461 -0.17609 -0.05644 0.04317 0.08776 0.08944 0.09858 0.10355 0.10997 0.11542 0.12012 0.13419 0.13612 0.14603 0.14808 0.15770 0.16311 0.17325 0.17420 0.17861 0.18778 0.19606 0.19923 0.21306 0.21859 0.22502 0.23869 0.24020 0.24604 0.25832 0.26377 0.27239 0.27928 0.28580 0.29808 0.30195 0.32041 0.33522 0.35193 0.35629 0.35843 0.36732 0.37658 0.38585 0.39692 0.40697 0.40865 0.42441 0.43724 0.44575 0.46424 0.47027 0.47787 0.49576 0.49666 0.50803 0.52629 0.53719 0.55604 0.55901 0.58452 0.60958 0.62934 0.63520 0.65819 0.66839 0.70596 0.73325 0.74294 0.79084 0.80787 0.86708 0.90741 0.92005 0.93205 0.97960 0.99074 0.99982 1.02478 1.03008 1.03702 1.09575 1.11705 1.12136 1.13808 1.15370 1.16318 1.18161 1.20010 1.22146 1.22608 1.23298 1.33837 1.34224 1.39803 1.45317 1.47728 1.53392 22.37807 22.52439 22.55128 22.57527 22.60949 22.64746 22.66365 22.68206 22.69631 22.72752 22.73968 22.77142 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 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 0.278760 0.287937 -0.544537 -0.540027 -0.533435 -0.499208 -0.385490 -0.394209 -0.315797 -0.273297 -0.255255 -0.258164 0.231664 0.240137 0.229701 0.220071 0.210516 0.203238 0.203863 0.215477 0.204460 0.196992 0.187208 0.204644 0.226092 0.228068 0.215500 0.215090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.278760 0.287937 -0.072735 -0.090255 -0.119680 -0.079868 0.015962 -0.002357 -0.089705 -0.045229 -0.039755 -0.043074 0.00000 -2.23186817e-01 -5.92267257e-02 2.80163291e-02 1.27046886e+02 2.81782270e-01 1.20779310e+02 -9.25029729e+00 -1.17758141e+00 1.02552143e+02 -10.4072 -0.0007 -0.0006 -0.0004 16.7921 18.7743 115.4807 131.2246 185.7380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 115.4199 131.1574 185.7155 247.5514 252.4824 324.1255 352.9151 396.0559 397.3892 439.2352 459.3929 515.3107 518.8365 581.9909 621.8876 635.9093 701.2564 745.2679 781.9290 796.1453 843.7291 848.9229 880.0699 889.3924 917.3431 937.4988 948.1178 959.1164 960.7310 975.7197 989.0517 1000.6226 1006.1465 1056.7453 1083.9927 1111.9411 1139.9037 1149.9666 1165.3852 1168.0163 1170.8139 1200.6445 1212.7806 1231.9956 1233.1166 1260.5842 1271.0299 1292.0961 1332.7462 1333.6291 1337.5309 1342.8936 1362.7354 1403.7057 1454.9930 1456.8856 1464.4333 1465.3252 1468.0968 1478.2652 1593.4241 1644.2534 2957.8022 2962.7237 2965.7868 2972.4102 2998.5057 3012.0482 3016.0507 3017.1516 3029.5092 3038.9888 3065.4320 3081.9407 3089.5381 3094.2303 3120.6822 3141.2445 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