Gaussian 09 GINC-KIMIK2121 CBGUSER 000138319 EM64L-G09RevD.01 12-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 168.14979999999997 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,11,13,12,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20439.inp" -scrdir="/scratch/" chk=000138319.chk nprocshared=8 mem=21GB #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 000138319 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 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 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 13 12 14 12 31 32 14 33 34 1.5384 1.5466 1.0976 1.0911 1.5464 1.0976 1.0911 1.5477 1.0955 1.0979 1.5479 1.0956 1.0978 1.5501 1.0978 1.0971 1.5499 1.0977 1.0971 1.5061 1.0972 1.097 1.5061 1.0972 1.0969 1.4005 1.3987 1.3988 1.4006 1.3914 1.087 1.087 1.3914 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 11 8 8 12 9 9 12 10 10 11 9 9 14 10 10 13 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 13 13 13 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 13 13 12 14 14 12 31 31 11 32 32 14 33 33 13 34 34 113.3505 108.5207 110.1723 108.8528 110.4879 105.097 113.3474 108.5231 110.1697 108.8582 110.4848 105.0984 113.9551 111.9556 107.0395 109.92 107.7667 105.741 113.9733 111.9604 107.0461 109.9124 107.7525 105.7305 115.9088 108.0842 109.7566 106.7683 109.9329 105.8605 115.9156 108.0801 109.7461 106.7625 109.9405 105.8665 112.6646 109.0693 109.4543 110.0004 109.3339 106.1051 112.6677 109.071 109.4521 110.0002 109.3266 106.1103 119.6257 119.9049 119.5801 119.9147 119.623 119.5756 119.7852 120.6254 118.9093 119.432 120.5553 119.1615 119.434 120.5572 119.159 119.7825 120.6263 118.9111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 31 31 9 9 33 33 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 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 13 11 13 11 13 12 14 12 14 12 14 12 31 12 31 14 33 14 33 11 32 11 32 13 34 13 34 10 32 10 32 10 34 10 34 -160.2829 78.6588 -35.9063 78.6654 -42.3929 -156.9581 -35.8981 -156.9564 88.4784 136.3789 10.8524 -104.5824 -102.7566 131.7169 16.2821 12.1655 -113.361 131.2042 136.3242 10.7893 -104.6394 -102.8064 131.6587 16.23 12.1189 -113.4161 131.1553 -94.2889 145.9734 30.9642 32.3073 -87.4305 157.5603 147.0865 27.3487 -87.6604 -94.2753 145.993 30.9845 32.3353 -87.3964 157.5951 147.0904 27.3587 -87.6498 51.3966 -71.0505 173.2672 171.8471 49.3999 -66.2824 -73.7663 163.7866 48.1043 51.3981 -71.052 173.2599 171.8434 49.3933 -66.2949 -73.7623 163.7877 48.0995 -102.9575 66.2061 18.9647 -171.8717 135.1038 -55.7326 66.1821 -102.9963 -171.8916 18.93 -55.7506 135.071 157.194 -13.2538 -12.0051 177.5471 -156.0786 13.2799 13.09 -177.5515 -156.086 13.2636 13.0975 -177.5528 157.2027 -13.2444 -12.0127 177.5402 -1.1094 -170.6084 169.5021 0.0031 -1.101 169.5098 -170.6093 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7464 LenP2D= 25660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.96D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00324 0.00373 0.00475 0.00624 0.00701 0.01547 0.01810 0.01874 0.01896 0.02143 0.02144 0.02165 0.02172 0.02219 0.02685 0.03210 0.03272 0.03457 0.03721 0.04052 0.04503 0.04582 0.04673 0.04691 0.04698 0.04953 0.05442 0.05659 0.06285 0.06612 0.07879 0.08309 0.08599 0.08617 0.08625 0.08766 0.08782 0.08853 0.09095 0.09503 0.10528 0.12429 0.12450 0.12517 0.12634 0.12857 0.13360 0.15885 0.15894 0.15917 0.15945 0.16083 0.19985 0.21859 0.21927 0.21953 0.22536 0.23341 0.23767 0.23826 0.27213 0.27431 0.27480 0.27809 0.27950 0.29038 0.29564 0.31723 0.32303 0.33409 0.33918 0.33929 0.33934 0.33947 0.33972 0.33989 0.34000 0.34006 0.34023 0.34044 0.34182 0.34221 0.34305 0.34689 0.35042 0.35152 0.35159 0.35163 0.35359 0.41302 0.41781 0.44894 0.45178 0.46230 0.48823 RFO step: Lambda=-3.12671511D-07. 1 2 0.00091112 0.00000058 0.00000453 0.00000452 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.93998 2.96086 2.09609 2.08567 2.96088 2.09609 2.08567 2.95469 2.09501 2.09294 2.95470 2.09501 2.09294 2.97255 2.09470 2.09484 2.97252 2.09471 2.09485 2.87189 2.09231 2.09383 2.87190 2.09231 2.09384 2.68154 2.67964 2.67964 2.68154 2.66808 2.07378 2.07383 2.66809 2.07383 2.07378 2.00122 1.92223 1.87497 1.91273 1.89540 1.85073 2.00119 1.92223 1.87497 1.91274 1.89541 1.85074 1.99822 1.90357 1.91158 1.89891 1.89807 1.84748 1.99826 1.90357 1.91156 1.89890 1.89805 1.84748 2.01775 1.91832 1.89754 1.87031 1.89852 1.85454 2.01774 1.91830 1.89755 1.87030 1.89855 1.85454 1.94295 1.89663 1.88817 1.91323 1.95038 1.87028 1.94296 1.89661 1.88819 1.91321 1.95038 1.87027 2.10310 2.11042 2.05432 2.11040 2.10313 2.05432 2.11027 2.08107 2.08839 2.10306 2.08649 2.08823 2.10305 2.08649 2.08824 2.11027 2.08107 2.08838 -2.78140 1.33501 -0.67314 1.33501 -0.83176 -2.83992 -0.67314 -2.83991 1.43512 2.41304 0.28115 -1.73328 -1.69834 2.45296 0.43853 0.31607 -1.81582 2.45294 2.41241 0.28052 -1.73391 -1.69897 2.45232 0.43790 0.31545 -1.81644 2.45232 -1.63043 2.53322 0.51001 0.50399 -1.61554 2.64443 2.50857 0.38903 -1.63418 -1.63063 2.53306 0.50985 0.50382 -1.61568 2.64429 2.50837 0.38887 -1.63434 0.82659 -1.28214 2.97602 2.97172 0.86299 -1.16204 -1.31333 2.86113 0.83610 0.82674 -1.28197 2.97621 2.97183 0.86312 -1.16189 -1.31321 2.86127 0.83626 -1.74852 1.20142 0.35044 -2.98280 2.42123 -0.91201 1.20143 -1.74855 -2.98282 0.35038 -0.91205 2.42115 2.77782 -0.27417 -0.17814 3.05305 -2.76008 0.26960 0.19506 -3.05845 -2.76013 0.26956 0.19505 -3.05844 2.77787 -0.27412 -0.17813 3.05307 -0.01753 -3.04712 3.03409 0.00450 -0.01754 3.03408 -3.04711 0.00451 -0.00013 0.00006 0.00002 0.00001 0.00006 0.00002 0.00002 -0.00009 0.00000 -0.00001 -0.00009 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00006 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00006 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00007 -0.00012 -0.00005 0.00007 -0.00012 -0.00004 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00021 -0.00003 -0.00004 -0.00021 -0.00003 -0.00004 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00001 -0.00003 -0.00003 0.00001 0.00010 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00008 -0.00003 -0.00007 -0.00010 0.00020 -0.00012 0.00008 -0.00003 -0.00007 -0.00010 0.00020 -0.00012 -0.00013 0.00005 0.00018 0.00005 -0.00008 -0.00008 -0.00013 0.00005 0.00018 0.00005 -0.00008 -0.00008 -0.00033 0.00025 0.00017 -0.00006 -0.00006 0.00006 -0.00033 0.00025 0.00017 -0.00006 -0.00006 0.00006 -0.00005 -0.00001 -0.00021 0.00022 0.00004 0.00001 -0.00005 -0.00001 -0.00021 0.00022 0.00004 0.00001 0.00004 0.00006 -0.00012 0.00006 0.00004 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0.00008 -0.00024 0.00001 0.00002 -0.00024 0.00000 0.00002 0.00027 -0.00001 -0.00004 0.00027 -0.00001 -0.00005 -0.00008 -0.00007 0.00014 -0.00008 -0.00007 0.00014 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00004 -0.00002 0.00003 0.00003 -0.00011 -0.00007 -0.00004 0.00002 0.00011 0.00011 -0.00009 -0.00010 -0.00003 0.00002 0.00012 0.00011 -0.00003 0.00029 -0.00045 -0.00001 0.00017 0.00004 -0.00005 0.00030 -0.00044 0.00003 0.00014 0.00003 -0.00044 0.00021 0.00028 -0.00010 -0.00002 0.00010 -0.00038 0.00025 0.00023 -0.00007 -0.00009 0.00009 -0.00025 -0.00028 0.00040 -0.00004 0.00016 0.00001 -0.00025 -0.00022 0.00033 0.00000 0.00013 0.00002 0.00005 -0.00012 0.00011 -0.00012 0.00005 0.00012 -0.00009 0.00018 -0.00010 -0.00001 0.00017 -0.00013 -0.00001 0.00017 -0.00014 -0.00009 0.00018 -0.00009 0.00107 0.00120 0.00114 0.00119 0.00132 0.00125 0.00111 0.00124 0.00118 0.00019 0.00001 0.00004 0.00003 -0.00015 -0.00012 0.00023 0.00005 0.00009 0.00102 0.00079 0.00082 0.00082 0.00059 0.00063 0.00103 0.00080 0.00084 -0.00110 -0.00082 -0.00121 -0.00076 -0.00048 -0.00087 -0.00062 -0.00034 -0.00074 -0.00060 -0.00043 -0.00080 -0.00023 -0.00005 -0.00043 -0.00009 0.00008 -0.00030 -0.00002 0.00037 0.00030 -0.00012 0.00027 0.00020 -0.00006 0.00032 0.00025 -0.00024 0.00005 -0.00003 -0.00024 0.00006 -0.00002 -0.00021 0.00008 0.00000 0.00031 0.00055 -0.00023 0.00002 -0.00014 0.00010 -0.00003 -0.00029 -0.00046 -0.00073 -0.00036 -0.00062 0.00010 0.00024 -0.00011 0.00003 -0.00041 -0.00017 -0.00018 0.00007 -0.00044 -0.00019 -0.00019 0.00006 0.00013 0.00024 -0.00010 0.00001 0.00030 0.00004 0.00018 -0.00009 0.00029 0.00020 0.00003 -0.00007 -0.00039 0.00016 0.00006 0.00002 0.00018 0.00005 0.00004 -0.00030 -0.00006 -0.00004 -0.00030 -0.00007 -0.00004 0.00005 -0.00005 -0.00008 0.00006 -0.00005 -0.00008 0.00002 -0.00010 0.00007 0.00001 -0.00010 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00009 -0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00002 -0.00011 -0.00009 -0.00008 0.00033 -0.00002 -0.00001 -0.00014 -0.00008 -0.00008 0.00033 -0.00002 -0.00015 0.00033 -0.00027 0.00004 0.00008 -0.00004 -0.00016 0.00034 -0.00026 0.00009 0.00005 -0.00004 -0.00077 0.00046 0.00046 -0.00015 -0.00008 0.00015 -0.00071 0.00049 0.00040 -0.00013 -0.00016 0.00015 -0.00029 -0.00030 0.00019 0.00018 0.00020 0.00002 -0.00030 -0.00023 0.00011 0.00023 0.00016 0.00003 0.00009 -0.00006 0.00000 -0.00006 0.00009 0.00000 0.00000 0.00007 -0.00008 0.00005 0.00004 -0.00009 0.00006 0.00004 -0.00009 0.00000 0.00007 -0.00008 0.00108 0.00131 0.00144 0.00129 0.00151 0.00165 0.00142 0.00164 0.00178 0.00064 0.00043 0.00044 0.00042 0.00021 0.00022 0.00053 0.00033 0.00033 0.00150 0.00124 0.00124 0.00124 0.00098 0.00099 0.00136 0.00110 0.00111 -0.00120 -0.00080 -0.00150 -0.00084 -0.00044 -0.00113 -0.00081 -0.00041 -0.00111 -0.00068 -0.00039 -0.00107 -0.00029 0.00000 -0.00068 -0.00026 0.00003 -0.00065 -0.00031 -0.00016 -0.00012 -0.00035 -0.00020 -0.00017 -0.00030 -0.00014 -0.00011 -0.00054 -0.00048 -0.00045 -0.00048 -0.00042 -0.00039 -0.00045 -0.00039 -0.00036 0.00062 0.00075 0.00018 0.00031 0.00045 0.00057 0.00014 0.00000 -0.00019 -0.00034 0.00009 -0.00006 0.00030 0.00045 0.00018 0.00034 -0.00048 -0.00043 -0.00034 -0.00030 -0.00050 -0.00046 -0.00035 -0.00030 0.00032 0.00045 0.00019 0.00032 0.00017 0.00011 0.00002 -0.00004 0.00016 0.00005 0.00011 -0.00001 2.93960 2.96103 2.09615 2.08569 2.96105 2.09614 2.08571 2.95439 2.09495 2.09290 2.95440 2.09494 2.09290 2.97260 2.09466 2.09476 2.97258 2.09466 2.09476 2.87191 2.09221 2.09391 2.87191 2.09221 2.09391 2.68151 2.67961 2.67961 2.68150 2.66816 2.07376 2.07382 2.66817 2.07382 2.07376 2.00120 1.92212 1.87488 1.91265 1.89573 1.85072 2.00119 1.92209 1.87489 1.91266 1.89575 1.85072 1.99807 1.90390 1.91131 1.89896 1.89815 1.84745 1.99809 1.90392 1.91130 1.89898 1.89810 1.84744 2.01698 1.91878 1.89800 1.87015 1.89844 1.85470 2.01703 1.91879 1.89796 1.87017 1.89839 1.85469 1.94266 1.89633 1.88835 1.91342 1.95058 1.87030 1.94267 1.89638 1.88831 1.91344 1.95054 1.87030 2.10319 2.11036 2.05431 2.11033 2.10322 2.05431 2.11026 2.08114 2.08831 2.10311 2.08653 2.08814 2.10311 2.08653 2.08814 2.11027 2.08115 2.08830 -2.78032 1.33632 -0.67169 1.33630 -0.83025 -2.83826 -0.67172 -2.83826 1.43691 2.41368 0.28159 -1.73284 -1.69792 2.45318 0.43875 0.31660 -1.81549 2.45327 2.41391 0.28175 -1.73266 -1.69773 2.45330 0.43888 0.31681 -1.81534 2.45343 -1.63163 2.53242 0.50851 0.50316 -1.61598 2.64329 2.50776 0.38862 -1.63529 -1.63131 2.53267 0.50878 0.50353 -1.61568 2.64361 2.50811 0.38890 -1.63499 0.82628 -1.28230 2.97590 2.97136 0.86278 -1.16220 -1.31362 2.86098 0.83600 0.82620 -1.28245 2.97575 2.97135 0.86270 -1.16228 -1.31366 2.86088 0.83590 -1.74790 1.20217 0.35062 -2.98249 2.42169 -0.91143 1.20157 -1.74856 -2.98301 0.35005 -0.91196 2.42110 2.77812 -0.27372 -0.17795 3.05339 -2.76055 0.26917 0.19472 -3.05875 -2.76064 0.26911 0.19470 -3.05874 2.77820 -0.27367 -0.17794 3.05339 -0.01736 -3.04700 3.03411 0.00447 -0.01738 3.03412 -3.04700 0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000024 0.004594 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.403637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 13 12 14 12 31 32 14 33 34 1.5558 1.5668 1.1092 1.1037 1.5668 1.1092 1.1037 1.5636 1.1086 1.1075 1.5636 1.1086 1.1075 1.573 1.1085 1.1085 1.573 1.1085 1.1085 1.5197 1.1072 1.108 1.5197 1.1072 1.108 1.419 1.418 1.418 1.419 1.4119 1.0974 1.0974 1.4119 1.0974 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 11 8 8 12 9 9 12 10 10 11 9 9 14 10 10 13 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 13 13 13 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 13 13 12 14 14 12 31 31 11 32 32 14 33 33 13 34 34 114.6613 110.1355 107.4279 109.5914 108.5987 106.0393 114.66 110.1358 107.4278 109.5917 108.5992 106.0396 114.4895 109.0666 109.5254 108.7997 108.7513 105.853 114.4918 109.0668 109.5245 108.7988 108.7504 105.8528 115.6088 109.9116 108.7211 107.1606 108.7772 106.2574 115.608 109.9104 108.7219 107.1601 108.7789 106.2574 111.3226 108.6689 108.184 109.6202 111.7484 107.1592 111.3236 108.6679 108.1856 109.619 111.7487 107.1585 120.4987 120.9182 117.7037 120.9168 120.5005 117.7037 120.9095 119.2366 119.6557 120.4964 119.5472 119.6469 120.4961 119.5471 119.6471 120.9096 119.2368 119.6554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 31 31 9 9 33 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 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 13 11 13 11 13 12 14 12 14 12 14 12 31 12 31 14 33 14 33 11 32 11 32 13 34 13 34 10 32 10 32 10 34 10 -159.3624 76.4907 -38.568 76.4904 -47.6565 -162.7152 -38.5678 -162.7148 82.2266 138.2569 16.1089 -99.3096 -97.3077 140.5444 25.1259 18.1094 -104.0386 140.543 138.221 16.0724 -99.3456 -97.3438 140.5075 25.0896 18.0741 -104.0746 140.5075 -93.4166 145.1429 29.2212 28.8766 -92.5639 151.5145 143.7305 22.29 -93.6317 -93.428 145.1336 29.2122 28.8665 -92.5719 151.5067 143.7193 22.2808 -93.6406 47.3599 -73.4615 170.5134 170.2668 49.4454 -66.5797 -75.2482 163.9304 47.9053 47.3686 -73.4512 170.5242 170.2732 49.4533 -66.5713 -75.2413 163.9389 47.9142 -100.183 68.8364 20.0786 -170.902 138.7265 -52.2541 68.837 -100.1848 -170.9028 20.0754 -52.2563 138.7219 159.1575 -15.7089 -10.2065 174.9271 -158.1409 15.4467 11.1762 -175.2362 -158.1441 15.4449 11.1756 -175.2355 159.1604 -15.7057 -10.2058 174.9281 -1.0044 -174.587 173.8407 0.2581 -1.0051 173.8397 -174.5863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17428 0.81418 0.72692 0.62039 0.85811 0.92674 0.88302 0.05147 0.19547 0.16530 1.17428 0.81418 0.72692 0.62033 0.85815 0.92674 0.88308 0.05143 0.19542 0.16527 1.17428 0.81418 0.72435 0.63037 0.87439 0.89783 0.89289 0.07743 0.14331 0.15919 1.17428 0.81418 0.72435 0.63035 0.87444 0.89781 0.89286 0.07743 0.14328 0.15922 1.17431 0.81421 0.72715 0.61693 0.90377 0.84680 0.90402 0.16535 0.07705 0.18385 1.17431 0.81421 0.72715 0.61688 0.90376 0.84684 0.90404 0.16537 0.07703 0.18389 1.17425 0.81416 0.72401 0.67909 0.88530 0.87290 0.92869 0.14670 0.12730 0.25598 1.17425 0.81416 0.72402 0.67900 0.88533 0.87297 0.92871 0.14667 0.12728 0.25601 1.17436 0.81396 0.75698 0.37746 0.90705 0.77063 0.92258 -0.14052 0.16722 -0.28311 1.17436 0.81396 0.75698 0.37752 0.90706 0.77058 0.92254 -0.14054 0.16727 -0.28320 1.17436 0.81399 0.75218 0.53437 0.92826 0.76947 0.93486 0.11639 0.25722 0.16489 1.17434 0.81398 0.74999 0.54536 0.92987 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AuxInfo=1/0/N:1,2,3,4,5,6,7,8,11,13,12,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555771 0.000000 1.566821 2.628603 0.000000 2.628590 1.566828 4.006029 0.000000 2.632615 3.902423 1.563557 5.041923 0.000000 3.902226 2.632657 5.041740 1.563559 6.000509 0.000000 3.557433 4.470464 2.654269 5.454595 1.573003 6.053415 0.000000 4.470090 3.557566 5.454362 2.654248 6.053375 1.572990 5.745752 0.000000 3.335197 3.844457 3.022564 4.520749 2.553910 4.851698 1.519740 4.329598 0.000000 3.844015 3.335460 4.520510 3.022632 4.851634 2.553917 4.329580 1.519745 2.860508 0.000000 3.712241 3.663884 3.434262 4.354994 3.490321 4.317147 2.551894 3.824075 1.419011 2.456866 0.000000 3.958102 3.420699 4.176922 3.669529 4.542859 3.208433 3.827216 2.556329 2.462789 1.418005 1.411886 0.000000 3.420287 3.958422 3.669382 4.177104 3.208435 4.542933 2.556342 3.827248 1.418005 2.462792 2.428011 2.812421 0.000000 3.663384 3.712463 4.354768 3.434347 4.317116 3.490365 3.824077 2.551918 2.456868 1.419008 2.804845 2.428009 1.411893 0.000000 1.109205 2.199739 2.202442 3.022303 3.191686 4.499311 4.389631 5.236757 4.341875 4.787943 4.816286 5.031027 4.289095 4.506253 0.000000 1.103688 2.160349 2.185434 2.691401 2.622741 3.859028 3.282468 4.081274 2.848977 3.325717 3.500466 3.711304 2.545514 2.805414 1.767754 0.000000 2.199742 1.109204 3.022325 2.202452 4.499407 3.192023 5.237186 4.390031 4.788506 4.342375 4.507082 4.289902 5.031345 4.816555 2.467359 3.071187 0.000000 2.160349 1.103690 2.691424 2.185449 3.859460 2.622704 4.082031 3.282856 3.326682 2.849723 2.806367 2.546352 3.712227 3.501280 3.071187 2.613880 1.767758 0.000000 2.195187 2.626225 1.108630 4.091696 2.188833 4.835861 2.696308 5.223854 2.879489 4.270874 2.844189 3.614453 3.821272 4.409317 3.029012 2.815449 2.960232 2.260753 0.000000 2.200347 3.202224 1.107536 4.640934 2.187393 5.787804 3.502575 6.388330 4.092555 5.563449 4.460900 5.196696 4.744299 5.424031 2.353192 3.018188 3.240176 3.421492 1.768196 0.000000 2.626108 2.195197 4.091691 1.108632 4.836068 2.188824 5.224075 2.696223 4.271071 2.879477 4.409474 3.821336 3.614604 2.844219 2.959868 2.260741 3.028877 2.815704 4.380464 4.814909 0.000000 3.202487 2.200342 4.641113 1.107535 5.788118 2.187383 6.388653 3.502498 5.563735 4.092595 5.424298 4.744452 5.196891 4.460959 3.240544 3.421832 2.353066 3.018049 4.815068 5.074674 1.768195 0.000000 3.502727 4.783226 2.203165 6.027299 1.108470 7.023203 2.175308 7.133325 3.478103 5.922537 4.343462 5.501875 4.234518 5.404679 3.870778 3.644782 5.216619 4.743222 2.750966 2.332391 5.870856 6.702444 0.000000 2.668582 4.120433 2.187740 5.011271 1.108544 6.096042 2.196768 6.101778 2.917462 4.966266 4.077782 4.966053 3.070717 4.164969 2.998588 2.349557 4.798938 4.299411 3.053461 2.742084 4.587153 5.696291 1.773579 0.000000 4.783122 3.502712 6.027163 2.203153 7.023257 1.108471 7.133397 2.175291 5.922618 3.478113 5.404697 4.234489 5.501988 4.343544 5.216639 4.742966 3.870978 3.644622 5.870667 6.702164 2.751000 2.332328 8.043011 7.048155 0.000000 4.120207 2.668610 5.010987 2.187753 6.095902 1.108545 6.101694 2.196780 4.966229 2.917435 4.164915 3.070661 4.966037 4.077765 4.798954 4.298869 2.999150 2.349247 4.586830 5.695886 3.053441 2.742147 7.047938 6.382782 1.773580 0.000000 4.173867 4.904227 3.003839 6.039433 2.194361 6.519719 1.107202 6.261509 2.159983 4.853962 2.647314 4.043847 3.455150 4.608827 5.035775 4.119947 5.537518 4.345632 2.705761 3.697874 5.976847 6.971982 2.420752 3.087944 7.624105 6.385302 0.000000 4.388533 5.425885 3.571535 6.285267 2.188570 6.895572 1.108009 6.438630 2.187501 4.982131 3.386807 4.623004 2.841809 4.237443 5.109349 3.942985 6.235211 5.108294 3.766190 4.328457 5.904014 7.215899 2.527319 2.430389 7.949983 7.041593 1.782541 0.000000 4.903780 4.173882 6.039166 3.003717 6.519671 2.194337 6.261503 1.107201 4.853967 2.159972 4.608816 3.455132 4.043863 2.647322 5.536894 4.344904 5.035929 4.120299 5.976607 6.971612 2.705570 3.697662 7.624044 6.385376 2.420765 3.087956 6.912610 6.828060 0.000000 5.425567 4.388743 6.285069 3.571549 6.895533 2.188581 6.438619 1.108011 4.982136 2.187511 4.237439 2.841810 4.623012 3.386810 6.234896 5.107520 5.109944 3.943376 5.903830 7.215628 3.766119 4.328406 7.949907 7.041670 2.527266 2.430484 6.828058 7.140413 1.782534 0.000000 4.262781 4.184524 3.640538 5.098030 3.735298 5.037451 2.765894 4.694054 2.176927 3.445598 1.097396 2.175073 3.423792 3.902208 5.345044 4.269921 4.836678 3.223923 2.812002 4.520137 5.302822 6.111383 4.372838 4.543981 6.119985 4.672556 2.398123 3.642220 5.572298 4.972402 0.000000 4.634554 3.799182 4.819432 4.028995 5.375167 3.255313 4.694396 2.778401 3.450499 2.179423 2.175001 1.097425 3.909790 3.426219 5.681014 4.571725 4.469532 2.812401 4.084771 5.741781 4.419684 5.008443 6.267153 5.902613 4.180718 2.794078 4.719951 5.548225 3.819501 2.691867 2.497710 0.000000 3.798780 4.634801 4.028867 4.819596 3.255343 5.375249 2.778428 4.694435 2.179422 3.450503 3.426222 3.909791 1.097425 2.175010 4.468577 2.811807 5.681153 4.572574 4.419643 5.008304 4.084923 5.741965 4.180805 2.794138 6.267293 5.902601 3.819526 2.691868 4.719976 5.548236 4.335392 5.007181 0.000000 4.183984 4.262873 5.097777 3.640536 5.037419 3.735336 4.694059 2.765926 3.445598 2.176926 3.902208 3.423791 2.175076 1.097395 4.835699 3.223108 5.345097 4.270598 5.302641 6.111062 2.811940 4.520085 6.119980 4.672611 4.372939 4.543976 5.572310 4.972406 2.398143 3.642227 4.999567 4.335392 2.497717 0.000000 1.0368834 0.6118595 0.4678855 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= 178 178 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7453 LenP2D= 25561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.369511948594 -544.468306122405 -0.098794173811 -544.691631183843 -0.223325061438 -544.693118747734 -0.001487563891 -544.694747608974 -0.001628861241 -544.694845759691 -0.000098150717 -544.694848898305 -0.000003138614 -544.694776676002 0.000072222303 -544.694776986727 -0.000000310725 -544.694776928204 0.000000058523 -544.694777004451 -0.000000076247 -544.694777005290 -0.000000000839 -544.694777005363 -0.000000000074 -544.694777005377 -0.000000000014 -544.694777005366 0.000000000011 -544.694777005 15 5.424015916210e+02 -3.123812881719e+03 1.106592560951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46735056e-04 4.51762709e-01 8.67101120e-05 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 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 1 1 0.000581427 0.002230504 -0.007923206 -0.000638786 0.002221520 0.007899844 -0.005708498 0.003611644 0.009801131 0.005810307 0.003519939 -0.009687017 -0.004829243 0.000975656 -0.005553567 0.004746793 0.001060208 0.005550354 -0.002969246 -0.006889436 0.001152574 0.002947750 -0.006917891 -0.001139361 -0.017004595 0.001509868 -0.004165004 0.016893120 0.001457223 0.004201616 -0.002704888 0.001345164 -0.005521768 0.004242494 0.001057885 -0.005325912 -0.004187004 0.001028135 0.005382441 0.002751586 0.001355879 0.005478552 -0.000565238 0.006369332 0.004517876 0.001869180 -0.008290359 0.002974347 0.000561773 0.006377653 -0.004513877 -0.001876411 -0.008303612 -0.003010875 0.003817328 -0.003868955 -0.005914898 -0.005082080 0.004822533 -0.003333024 -0.003814542 -0.003853915 0.005857993 0.005104965 0.004874319 0.003329635 -0.007924063 0.000730248 -0.000211474 0.002253777 0.000349357 0.006560050 0.007957679 0.000754632 0.000211845 -0.002243357 0.000342957 -0.006570830 -0.001473969 0.000500648 -0.006369313 -0.007308173 -0.001522566 0.005246510 0.001471745 0.000494093 0.006360058 0.007346127 -0.001550065 -0.005258364 -0.005406626 -0.001462795 -0.004817635 0.005451471 -0.001433800 -0.004727308 -0.005462089 -0.001430767 0.004736640 0.005391284 -0.001465235 0.004781968 0.017004595 0.005106018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.704417613649 -544.704442863247 -0.000025249599 -544.704442780247 0.000000083000 -544.704442946631 -0.000000166384 -544.704442949582 -0.000000002951 -544.704442949993 -0.000000000411 -544.704442950068 -0.000000000075 -544.704442950076 -0.000000000007 -544.704442950 8 5.416072194439e+02 -3.105946025102e+03 1.098125781412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 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 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 -9.903641 -9.903620 -9.896385 -9.896362 -9.895757 -9.895753 -9.893916 -9.893912 -9.889532 -9.889530 -9.880889 -9.880886 -9.874074 -9.874002 -0.775802 -0.725222 -0.713962 -0.669392 -0.667092 -0.665809 -0.601435 -0.590229 -0.542425 -0.523689 -0.519759 -0.500751 -0.493082 -0.434219 -0.417481 -0.412220 -0.404024 -0.386606 -0.377609 -0.368086 -0.362125 -0.356806 -0.353700 -0.351793 -0.319815 -0.314352 -0.312926 -0.301680 -0.291355 -0.288105 -0.280710 -0.272881 -0.271714 -0.263097 -0.259584 -0.249299 -0.214221 -0.196624 -0.035335 -0.029377 0.083111 0.091113 0.094665 0.095698 0.102046 0.109800 0.110476 0.117228 0.124237 0.136291 0.139735 0.143727 0.155616 0.156451 0.158966 0.165756 0.166035 0.167998 0.172238 0.188194 0.196816 0.197292 0.206777 0.209323 0.219128 0.232300 0.244558 0.246680 0.265304 0.266038 0.269539 0.277363 0.281868 0.282634 0.298886 0.302933 0.319696 0.319740 0.325557 0.329668 0.337486 0.342039 0.353312 0.353610 0.362960 0.374899 0.383371 0.386614 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3.112047 2.932063 2.951202 3.011426 3.135058 2.664190 2.651629 2.658703 2.722554 2.937693 2.700864 2.589182 2.853721 2.514117 2.769613 2.638163 2.847883 2.667013 2.726467 2.753580 2.767891 2.730124 2.823124 2.911034 2.967597 57.406943 57.417898 57.420039 57.408014 57.408299 57.412318 57.395997 57.400392 57.370815 57.386523 57.377457 57.380303 57.396243 57.384034 5.416072194439D+02 PT1065.500S 2017-07-12T16:08:58.000+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 34 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 H H -0.415878 -0.415803 -0.388209 -0.388203 -0.413434 -0.413473 -0.608379 -0.608397 0.533379 0.533447 -0.445999 -0.419098 -0.419038 -0.446024 0.209866 0.226281 0.209879 0.226254 0.205521 0.197845 0.205484 0.197861 0.201771 0.212757 0.201786 0.212741 0.213286 0.210445 0.213295 0.210474 0.239755 0.240043 0.240063 0.239702 0.00000 -9.89575 -9.89392 -9.89391 -9.88953 -9.88953 -9.88089 -9.88089 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176 177 178 179 180 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 -9.90364 -9.90362 -9.89639 -9.89636 -9.89576 -9.89575 -9.89392 -9.89391 -9.88953 -9.88953 -9.88089 -9.88089 -9.87407 -9.87400 -0.77580 -0.72522 -0.71396 -0.66939 -0.66709 -0.66581 -0.60143 -0.59023 -0.54243 -0.52369 -0.51976 -0.50075 -0.49308 -0.43422 -0.41748 -0.41222 -0.40402 -0.38661 -0.37761 -0.36809 -0.36212 -0.35681 -0.35370 -0.35179 -0.31982 -0.31435 -0.31293 -0.30168 -0.29135 -0.28810 -0.28071 -0.27288 -0.27171 -0.26310 -0.25958 -0.24930 -0.21422 -0.19662 -0.03533 -0.02938 0.08311 0.09111 0.09467 0.09570 0.10205 0.10980 0.11048 0.11723 0.12424 0.13629 0.13973 0.14373 0.15562 0.15645 0.15897 0.16576 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-0.06373 0.00215 -0.04196 -0.02090 0.00098 -0.06782 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17433 0.81420 0.72554 0.63172 0.84668 0.92271 0.87571 0.05551 0.19510 0.16560 1.17433 0.81420 0.72554 0.63171 0.84668 0.92268 0.87573 0.05551 0.19507 0.16559 1.17432 0.81420 0.72297 0.64543 0.86450 0.89413 0.88391 0.07849 0.15034 0.15816 1.17432 0.81420 0.72297 0.64544 0.86452 0.89411 0.88390 0.07853 0.15030 0.15816 1.17436 0.81423 0.72579 0.63242 0.89598 0.83596 0.89918 0.16742 0.07862 0.18207 1.17436 0.81423 0.72579 0.63240 0.89599 0.83596 0.89917 0.16746 0.07858 0.18207 1.17429 0.81419 0.72271 0.69209 0.87581 0.86324 0.92512 0.14277 0.12536 0.26166 1.17429 0.81419 0.72271 0.69209 0.87579 0.86325 0.92513 0.14276 0.12537 0.26166 1.17441 0.81398 0.75656 0.40334 0.89961 0.76266 0.91313 -0.13955 0.17780 -0.27201 1.17441 0.81398 0.75656 0.40334 0.89962 0.76265 0.91313 -0.13959 0.17784 -0.27202 1.17440 0.81402 0.75146 0.55174 0.91873 0.76500 0.92578 0.10852 0.26200 0.15363 1.17438 0.81401 0.74931 0.56423 0.91947 0.76731 0.92715 0.10550 0.25921 0.13506 1.17438 0.81401 0.74931 0.56421 0.91946 0.76732 0.92715 0.10550 0.25921 0.13508 1.17440 0.81402 0.75146 0.55172 0.91873 0.76500 0.92577 0.10853 0.26200 0.15363 0.51595 0.27738 0.51667 0.26176 0.51595 0.27738 0.51667 0.26181 0.51431 0.28310 0.51652 0.28369 0.51431 0.28308 0.51652 0.28368 0.51556 0.28341 0.51494 0.27645 0.51556 0.28341 0.51493 0.27645 0.51498 0.27467 0.51290 0.27855 0.51498 0.27468 0.51290 0.27855 0.51681 0.24993 0.51671 0.24810 0.51671 0.24808 0.51681 0.24993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H -0.407078 -0.407036 -0.386443 -0.386459 -0.406013 -0.406017 -0.597242 -0.597241 0.510067 0.510079 -0.425285 -0.415623 -0.415631 -0.425285 0.206666 0.221572 0.206667 0.221519 0.202588 0.199795 0.202605 0.199797 0.201030 0.208612 0.201031 0.208612 0.210348 0.208548 0.210346 0.208549 0.233260 0.235195 0.235207 0.233259 0.00000 6.58888345e-05 3.27729236e-01 7.10003815e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.8330 0.0000 0.8330 -81.1299 -92.0219 -82.1114 -0.0014 -0.0582 -0.0002 3.9579 -6.9342 2.9763 -0.0014 -0.0582 -0.0002 -0.0088 -5.9152 -0.0116 0.0012 -10.7842 -0.0031 -0.0044 -16.3110 -0.0016 1.2648 -2071.4527 -1188.3605 -420.1793 0.0384 4.0970 0.0386 -0.0247 -0.6675 -0.0296 -543.3807 -414.7589 -271.5368 -0.0103 -2.2803 0.0113 0 -544.704443 6.46E-9 4.203E-5 2.9425781,-5.1553882,2.2128101,-0.0010631,-0.0433062,-0.0001207 C01 [X(C14H20)] 0.0000659 0.3277292 0.0000071 @ 0.000091226 -0.000009454 -0.000009917 -0.000092741 -0.000012627 0.000011130 -0.000037557 -0.000141902 -0.000079494 0.000037493 -0.000140428 0.000080443 0.000027188 0.000155829 0.000048454 -0.000023187 0.000158601 -0.000047338 0.000009330 -0.000039853 -0.000010837 -0.000011206 -0.000043584 0.000016988 0.000056204 0.000038113 -0.000010274 -0.000053606 0.000039829 0.000005744 -0.000059168 -0.000002451 0.000019738 0.000043088 0.000012365 0.000018573 -0.000041876 0.000007456 -0.000019668 0.000057165 -0.000005026 -0.000018213 0.000016658 0.000024748 0.000004267 0.000043522 -0.000004255 0.000014732 -0.000017985 0.000023310 -0.000005177 -0.000045186 -0.000011061 -0.000018843 -0.000031676 0.000002693 0.000006627 0.000010744 -0.000005759 0.000023550 0.000032529 0.000004874 -0.000007218 -0.000010676 -0.000006781 -0.000023463 0.000001119 -0.000034472 0.000021697 -0.000001917 -0.000033585 0.000008813 -0.000000565 -0.000034890 -0.000022592 0.000000726 -0.000035507 -0.000007578 -0.000015868 0.000034877 0.000042629 -0.000022807 -0.000002360 0.000027563 0.000017640 0.000034650 -0.000042014 0.000020617 -0.000000740 -0.000028468 -0.000001094 0.000007498 0.000009135 -0.000023529 0.000006646 -0.000007381 0.000024329 0.000006572 0.000007289 0.000001065 0.000006672 -0.000008897 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,11,13,12,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138319 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,11,13,12,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20248.inp" -scrdir="/scratch/" chk=000138319-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 000138319 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 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 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000042 0.003825 0.001016 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.943842e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.5085478047 180 416 180 52 52 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,11,13,12,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555772 0.000000 1.566821 2.628604 0.000000 2.628591 1.566828 4.006030 0.000000 2.632615 3.902423 1.563557 5.041923 0.000000 3.902227 2.632657 5.041741 1.563559 6.000510 0.000000 3.557433 4.470464 2.654270 5.454596 1.573004 6.053416 0.000000 4.470090 3.557566 5.454362 2.654248 6.053375 1.572991 5.745752 0.000000 3.335196 3.844457 3.022564 4.520749 2.553910 4.851698 1.519741 4.329598 0.000000 3.844016 3.335460 4.520511 3.022633 4.851635 2.553917 4.329581 1.519745 2.860508 0.000000 3.712241 3.663884 3.434262 4.354994 3.490321 4.317149 2.551894 3.824075 1.419012 2.456866 0.000000 3.958102 3.420698 4.176922 3.669530 4.542859 3.208434 3.827216 2.556329 2.462788 1.418005 1.411886 0.000000 3.420286 3.958422 3.669383 4.177104 3.208435 4.542933 2.556342 3.827248 1.418004 2.462793 2.428012 2.812421 0.000000 3.663383 3.712462 4.354768 3.434347 4.317116 3.490365 3.824077 2.551918 2.456867 1.419009 2.804846 2.428009 1.411892 0.000000 1.109205 2.199739 2.202442 3.022302 3.191687 4.499311 4.389631 5.236756 4.341874 4.787943 4.816287 5.031027 4.289094 4.506252 0.000000 1.103687 2.160349 2.185434 2.691401 2.622741 3.859029 3.282468 4.081274 2.848977 3.325717 3.500466 3.711304 2.545514 2.805414 1.767754 0.000000 2.199743 1.109204 3.022325 2.202452 4.499408 3.192023 5.237186 4.390031 4.788505 4.342375 4.507082 4.289901 5.031345 4.816555 2.467359 3.071187 0.000000 2.160349 1.103690 2.691424 2.185449 3.859461 2.622704 4.082031 3.282856 3.326681 2.849723 2.806367 2.546351 3.712226 3.501280 3.071187 2.613880 1.767758 0.000000 2.195187 2.626224 1.108630 4.091696 2.188833 4.835862 2.696308 5.223854 2.879489 4.270875 2.844189 3.614453 3.821272 4.409317 3.029013 2.815449 2.960232 2.260753 0.000000 2.200347 3.202224 1.107535 4.640934 2.187393 5.787804 3.502575 6.388330 4.092554 5.563450 4.460900 5.196695 4.744299 5.424031 2.353192 3.018188 3.240176 3.421492 1.768196 0.000000 2.626107 2.195197 4.091691 1.108632 4.836068 2.188825 5.224075 2.696223 4.271070 2.879478 4.409474 3.821336 3.614604 2.844219 2.959868 2.260741 3.028876 2.815704 4.380464 4.814909 0.000000 3.202487 2.200343 4.641113 1.107535 5.788118 2.187382 6.388653 3.502498 5.563735 4.092595 5.424299 4.744452 5.196891 4.460959 3.240545 3.421833 2.353066 3.018050 4.815068 5.074675 1.768195 0.000000 3.502727 4.783227 2.203165 6.027299 1.108470 7.023204 2.175307 7.133325 3.478103 5.922537 4.343462 5.501874 4.234518 5.404678 3.870779 3.644782 5.216619 4.743222 2.750967 2.332391 5.870856 6.702445 0.000000 2.668582 4.120433 2.187740 5.011272 1.108543 6.096042 2.196768 6.101778 2.917461 4.966267 4.077782 4.966052 3.070717 4.164969 2.998588 2.349557 4.798938 4.299411 3.053461 2.742084 4.587153 5.696291 1.773578 0.000000 4.783122 3.502712 6.027163 2.203153 7.023258 1.108470 7.133397 2.175291 5.922618 3.478113 5.404697 4.234490 5.501988 4.343545 5.216639 4.742967 3.870978 3.644622 5.870668 6.702164 2.751001 2.332328 8.043011 7.048156 0.000000 4.120207 2.668610 5.010987 2.187753 6.095902 1.108545 6.101694 2.196780 4.966229 2.917435 4.164915 3.070661 4.966037 4.077765 4.798954 4.298869 2.999150 2.349246 4.586829 5.695886 3.053441 2.742146 7.047938 6.382781 1.773580 0.000000 4.173867 4.904228 3.003839 6.039434 2.194362 6.519720 1.107202 6.261509 2.159984 4.853963 2.647314 4.043847 3.455151 4.608827 5.035775 4.119947 5.537518 4.345632 2.705762 3.697874 5.976847 6.971983 2.420751 3.087943 7.624106 6.385303 0.000000 4.388533 5.425885 3.571536 6.285267 2.188570 6.895573 1.108009 6.438629 2.187500 4.982131 3.386806 4.623003 2.841809 4.237442 5.109349 3.942984 6.235211 5.108293 3.766191 4.328457 5.904013 7.215899 2.527319 2.430389 7.949983 7.041593 1.782541 0.000000 4.903780 4.173883 6.039167 3.003717 6.519672 2.194337 6.261504 1.107201 4.853966 2.159972 4.608817 3.455132 4.043864 2.647322 5.536894 4.344904 5.035929 4.120299 5.976607 6.971612 2.705570 3.697662 7.624044 6.385377 2.420765 3.087956 6.912611 6.828060 0.000000 5.425566 4.388742 6.285069 3.571549 6.895533 2.188581 6.438619 1.108011 4.982135 2.187510 4.237439 2.841810 4.623012 3.386810 6.234895 5.107520 5.109944 3.943375 5.903830 7.215628 3.766119 4.328405 7.949907 7.041669 2.527266 2.430484 6.828058 7.140412 1.782534 0.000000 4.262781 4.184524 3.640539 5.098031 3.735298 5.037452 2.765894 4.694054 2.176928 3.445598 1.097395 2.175072 3.423792 3.902208 5.345044 4.269921 4.836679 3.223923 2.812003 4.520137 5.302822 6.111383 4.372838 4.543980 6.119985 4.672556 2.398124 3.642219 5.572298 4.972402 0.000000 4.634553 3.799181 4.819432 4.028995 5.375168 3.255314 4.694396 2.778401 3.450498 2.179423 2.175001 1.097425 3.909790 3.426220 5.681014 4.571725 4.469532 2.812401 4.084771 5.741781 4.419684 5.008443 6.267152 5.902613 4.180719 2.794078 4.719951 5.548224 3.819501 2.691867 2.497710 0.000000 3.798779 4.634801 4.028867 4.819596 3.255343 5.375249 2.778429 4.694434 2.179422 3.450503 3.426223 3.909790 1.097425 2.175009 4.468576 2.811806 5.681153 4.572574 4.419643 5.008304 4.084923 5.741965 4.180805 2.794138 6.267293 5.902601 3.819527 2.691868 4.719976 5.548235 4.335393 5.007181 0.000000 4.183984 4.262873 5.097777 3.640536 5.037419 3.735337 4.694059 2.765926 3.445597 2.176926 3.902208 3.423790 2.175075 1.097394 4.835699 3.223108 5.345097 4.270597 5.302641 6.111062 2.811941 4.520085 6.119980 4.672611 4.372940 4.543975 5.572310 4.972405 2.398144 3.642227 4.999566 4.335391 2.497716 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,11,13,12,14,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0368834 0.6118594 0.4678855 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7453 LenP2D= 25561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.408159484811 -544.499267560379 -0.091108075568 -544.701852400126 -0.202584839746 -544.702913381179 -0.001060981054 -544.704330841798 -0.001417460619 -544.704427244228 -0.000096402430 -544.704430502186 -0.000003257958 -544.704444353462 -0.000013851276 -544.704444627091 -0.000000273629 -544.704444626256 0.000000000835 -544.704444635699 -0.000000009443 -544.704444636348 -0.000000000649 -544.704444636447 -0.000000000099 -544.704444636452 -0.000000000005 -544.704444636 14 5.416072122222e+02 -3.105945944958e+03 1.098125740295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664825. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.66D-15 1.00D-09 XBig12= 2.72D+02 9.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 7.91D+01 2.00D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 1.65D-01 4.03D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 3.79D-05 6.44D-04. 45 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 2.89D-09 7.11D-06. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 7.03D-14 2.59D-08. 2 vectors produced by pass 6 Test12= 6.66D-15 1.00D-09 XBig12= 1.09D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.302 -0.002 118.697 -0.915 0.001 127.945 306.151 -0.006 179.099 -2.520 0.004 272.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2191.400S 2017-07-12T16:18:17.000+02:00 -9.90364 -9.90362 -9.89639 -9.89636 -9.89576 -9.89575 -9.89392 -9.89391 -9.88953 -9.88953 -9.88089 -9.88089 -9.87407 -9.87400 -0.77580 -0.72522 -0.71396 -0.66939 -0.66709 -0.66581 -0.60143 -0.59023 -0.54243 -0.52369 -0.51976 -0.50075 -0.49308 -0.43422 -0.41748 -0.41222 -0.40402 -0.38661 -0.37761 -0.36809 -0.36212 -0.35681 -0.35370 -0.35179 -0.31982 -0.31435 -0.31293 -0.30168 -0.29135 -0.28810 -0.28071 -0.27288 -0.27171 -0.26310 -0.25958 -0.24930 -0.21422 -0.19662 -0.03533 -0.02938 0.08311 0.09111 0.09467 0.09570 0.10205 0.10980 0.11048 0.11723 0.12424 0.13629 0.13973 0.14373 0.15562 0.15645 0.15897 0.16576 0.16604 0.16800 0.17224 0.18819 0.19682 0.19729 0.20678 0.20932 0.21913 0.23230 0.24456 0.24668 0.26530 0.26604 0.26954 0.27736 0.28187 0.28263 0.29889 0.30293 0.31970 0.31974 0.32556 0.32967 0.33749 0.34204 0.35331 0.35361 0.36296 0.37490 0.38337 0.38661 0.39389 0.39575 0.40667 0.40831 0.41997 0.42179 0.43431 0.45407 0.46442 0.48317 0.49062 0.49651 0.50687 0.51168 0.52122 0.54643 0.54724 0.56553 0.57771 0.58292 0.60905 0.63041 0.63425 0.64742 0.68378 0.69238 0.71963 0.72054 0.74608 0.79273 0.83543 0.86035 0.89068 0.93094 0.94591 0.94692 0.97582 0.98611 0.99569 0.99822 1.04061 1.04675 1.05359 1.07263 1.10539 1.11492 1.11682 1.14639 1.15496 1.15817 1.17186 1.17379 1.19044 1.19729 1.21592 1.23135 1.30825 1.34595 1.37719 1.40178 1.41240 1.43850 1.50491 1.51662 22.35314 22.51940 22.53348 22.58611 22.59856 22.60423 22.65290 22.65681 22.67876 22.68468 22.70365 22.71286 22.71717 22.79504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H -0.407079 -0.407038 -0.386442 -0.386457 -0.406014 -0.406019 -0.597241 -0.597239 0.510063 0.510073 -0.425286 -0.415620 -0.415629 -0.425285 0.206666 0.221573 0.206667 0.221520 0.202588 0.199795 0.202605 0.199796 0.201030 0.208612 0.201031 0.208613 0.210348 0.208549 0.210346 0.208550 0.233261 0.235195 0.235208 0.233260 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 C C C C C C C C C C C C C C 0.021160 0.021149 0.015941 0.015944 0.003628 0.003625 -0.178345 -0.178344 0.510063 0.510073 -0.192025 -0.180425 -0.180421 -0.192025 0.00000 3.58341735e-05 3.27724155e-01 -1.71591190e-05 1.77302324e+02 -2.08319001e-03 1.18697221e+02 -9.14595035e-01 1.14843442e-03 1.27944918e+02 -9.8295 -0.0006 -0.0003 -0.0002 20.7149 20.8876 71.6064 104.3651 131.4628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.4788 104.3438 131.4441 156.2641 173.6172 213.1944 227.4168 279.2652 291.2035 316.1218 359.8547 385.4321 392.0416 416.5061 423.1546 487.8390 489.7451 572.7553 634.2679 686.5387 689.1608 732.1378 762.1501 776.8586 806.0469 830.8934 840.9999 853.3810 867.6181 871.4863 928.5851 942.3088 949.1311 958.0196 969.7224 1007.3956 1011.2924 1026.9918 1060.9863 1061.5939 1076.6437 1082.0518 1110.0834 1131.7917 1154.0356 1177.9307 1187.7229 1204.2934 1215.6419 1218.8169 1221.7452 1241.7203 1271.6070 1275.6170 1294.7524 1301.6552 1308.9443 1317.0184 1324.5706 1337.9039 1340.8985 1345.1639 1349.1861 1380.2060 1408.8768 1462.7192 1463.1685 1469.7938 1470.7164 1471.8366 1473.0293 1477.8977 1491.0193 1506.0458 1578.5094 1618.5218 2967.0620 2967.1484 2972.2439 2972.8722 2974.0469 2978.5811 2980.2132 2981.2794 3020.2335 3020.3175 3025.6915 3027.2238 3041.8337 3042.1990 3049.3207 3068.5689 3104.4018 3105.9415 3127.0997 3134.0523 3.0200 2.5136 3.8224 2.2775 2.6970 3.6662 1.9730 2.6258 2.5041 1.9522 2.1457 2.2430 3.6591 3.1307 2.7240 2.4023 3.7841 2.1743 6.4747 2.8411 1.2623 3.2052 1.6475 1.8683 1.7498 1.3702 2.1340 1.6377 2.0945 2.1476 2.0784 2.5454 2.0247 1.4209 1.3816 1.9864 2.8660 2.9808 2.1845 1.9647 2.5167 2.7150 1.4146 1.1259 1.1148 1.3537 1.1036 1.3508 3.4516 1.7013 1.2574 1.2478 1.2019 1.2034 1.1630 1.2777 1.2422 1.2764 1.2295 1.3516 1.4368 1.3175 1.3310 5.9334 2.5260 1.0882 1.0779 1.0746 1.0973 1.1083 1.0921 1.0637 1.1028 2.6776 6.3921 6.4554 1.0596 1.0595 1.0625 1.0714 1.0616 1.0637 1.0616 1.0635 1.1016 1.1019 1.0970 1.0963 1.1023 1.1029 1.0909 1.0993 1.0865 1.0867 1.0961 1.0972 0.0086 0.0161 0.0389 0.0328 0.0479 0.0982 0.0601 0.1207 0.1251 0.1149 0.1637 0.1963 0.3314 0.3200 0.2874 0.3368 0.5348 0.4202 1.5347 0.7890 0.3532 1.0122 0.5638 0.6643 0.6698 0.5574 0.8893 0.7027 0.9290 0.9610 1.0559 1.3316 1.0746 0.7683 0.7655 1.1878 1.7269 1.8524 1.4489 1.3045 1.7188 1.8729 1.0270 0.8498 0.8747 1.1066 0.9172 1.1543 3.0053 1.4891 1.1058 1.1335 1.1450 1.1537 1.1487 1.2755 1.2539 1.3044 1.2710 1.4254 1.5221 1.4046 1.4274 6.6595 2.9541 1.3718 1.3597 1.3677 1.3984 1.4146 1.3962 1.3689 1.4445 3.5783 9.3840 9.9634 5.4961 5.4958 5.5301 5.5792 5.5324 5.5603 5.5551 5.5690 5.9206 5.9224 5.9170 5.9192 6.0093 6.0140 5.9764 6.0989 6.1695 6.1766 6.3154 6.3498 0.0350 0.0117 0.1108 0.1136 0.2204 0.3483 0.2176 0.0916 0.0128 0.5498 0.1797 0.0002 0.2911 0.2989 0.0240 0.6001 5.1995 23.4280 0.0182 1.0344 24.7875 7.1127 2.3679 1.8626 27.6886 3.3055 8.6866 2.4543 8.9047 19.9397 0.1363 1.6016 3.0493 1.0760 0.0009 11.0505 1.0823 1.8412 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