Gaussian 09 GINC-KIMIK2069 CBGUSER 000138317 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 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10s15;s11;s12;s13s17;s14s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25589.inp" -scrdir="/scratch/" chk=000138317.chk nprocshared=4 mem=3GB #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 000138317 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 2 3 4 5 6 7 9 8 10 7 11 8 12 13 14 15 21 16 22 17 23 18 24 19 25 20 26 16 27 28 19 29 20 30 31 32 1.3432 1.4313 1.4312 1.4535 1.4533 1.4723 1.3384 1.4722 1.3385 1.4225 1.3822 1.4225 1.3822 1.3823 1.3823 1.4557 1.088 1.4557 1.088 1.398 1.0843 1.398 1.0843 1.3973 1.0841 1.3974 1.0842 1.3467 1.0903 1.0903 1.4077 1.0871 1.4077 1.0871 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|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 3 1 1 5 1 1 7 1 1 8 2 2 7 2 2 8 3 3 5 4 4 6 3 3 15 4 4 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 16 10 10 15 11 11 19 12 12 20 13 13 17 14 14 18 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 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 4 5 6 6 7 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 16 27 27 15 28 28 19 29 29 20 30 30 17 31 31 18 32 32 111.7462 111.7392 136.5146 107.6416 107.6487 144.7096 105.8074 124.528 129.6646 105.8107 124.5244 129.665 108.6368 130.4765 120.8867 108.6325 130.4844 120.8831 106.168 132.4837 121.3483 106.1689 132.4885 121.3426 126.3616 119.2971 114.3412 126.3612 119.2971 114.3417 117.8904 121.7527 120.3569 117.8996 121.7477 120.3526 117.6952 121.8531 120.4517 117.7028 121.8541 120.4431 130.8523 112.7283 116.4193 130.8579 112.7298 116.4123 121.1044 119.5526 119.3431 121.1011 119.5595 119.3394 121.075 119.5766 119.3484 121.0707 119.5783 119.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 11 11 2 2 7 7 2 2 12 12 2 2 8 8 3 3 5 5 4 4 6 6 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 11 11 29 29 12 12 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 5 6 5 6 7 9 7 9 8 10 8 10 7 11 7 11 8 12 8 12 5 13 5 13 15 21 15 21 6 14 6 14 16 22 16 22 3 13 3 13 17 23 17 23 4 14 4 14 18 24 18 24 19 25 19 25 20 26 20 26 16 27 16 27 15 28 15 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 10 28 10 28 13 31 13 31 14 32 14 32 0.0162 179.9805 -179.9759 -0.0115 -0.0156 179.9909 179.9736 -0.0199 0.0115 -179.9874 -179.9778 0.0233 -0.0103 179.9645 -179.9515 0.0234 0.007 179.9986 179.9481 -0.0603 0.0084 -179.9704 -179.9985 0.0226 0.0024 -179.9962 -179.9894 0.0119 -0.0066 179.9854 179.9923 -0.0158 -0.0024 179.9998 179.999 0.0012 0.0007 179.9825 -179.977 0.0048 -179.9679 0.014 0.0043 179.9863 0.0 -179.993 -179.9925 0.0145 179.9956 0.0019 -0.0137 179.9926 179.9625 -0.0196 -0.0137 -179.9958 -179.9956 0.0081 -0.0046 179.999 -0.002 -179.9976 179.9968 0.0012 -0.0169 179.9995 179.981 -0.0025 -0.0041 179.9958 -179.9863 0.0136 0.004 -179.9915 179.9978 0.0023 0.0139 -179.9928 179.9962 -0.0105 -0.0052 179.9917 179.9913 -0.0118 0.0156 179.9987 -179.9889 -0.0059 -0.0052 -179.9985 179.995 0.0016 0.0056 -179.9913 -179.9988 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9483 LenP2D= 31739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.07D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01496 0.01544 0.01676 0.01687 0.01732 0.01785 0.01842 0.01853 0.01929 0.01944 0.02011 0.02030 0.02038 0.02038 0.02073 0.02074 0.02082 0.02085 0.02087 0.02137 0.02222 0.02222 0.02228 0.02228 0.02236 0.02238 0.02283 0.02412 0.02603 0.13024 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16120 0.21757 0.22000 0.22000 0.22196 0.22521 0.22597 0.23596 0.24013 0.24504 0.25000 0.25000 0.25089 0.25344 0.29899 0.33104 0.34261 0.34447 0.34779 0.34796 0.35047 0.35070 0.35149 0.35156 0.35161 0.35200 0.35476 0.35486 0.35498 0.35621 0.36105 0.36868 0.37254 0.37951 0.39548 0.40176 0.42852 0.42863 0.43282 0.43323 0.45273 0.45651 0.47672 0.47858 0.48274 0.48664 0.50969 0.51858 0.55202 0.56210 RFO step: Lambda=-2.00631989D-06. 1 2 0.00069409 0.00000027 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.64799 2.73235 2.73236 2.76025 2.76025 2.79087 2.63918 2.79088 2.63918 2.75757 2.67124 2.75757 2.67124 2.66489 2.66489 2.71177 2.07524 2.71177 2.07524 2.67314 2.06923 2.67314 2.06923 2.67329 2.07215 2.67328 2.07214 2.66629 2.07766 2.07766 2.68601 2.07167 2.68601 2.07167 2.06987 2.06987 1.95281 1.95282 2.37755 1.87807 1.87807 2.52705 1.82980 2.17972 2.27366 1.82980 2.17972 2.27367 1.87073 2.32640 2.08605 1.87074 2.32640 2.08605 1.89335 2.28489 2.10494 1.89336 2.28489 2.10494 2.19083 2.06595 2.02641 2.19083 2.06594 2.02641 2.07740 2.10900 2.09679 2.07739 2.10900 2.09680 2.07819 2.10982 2.09518 2.07819 2.10981 2.09518 2.29466 1.99652 1.99201 2.29466 1.99651 1.99202 2.11840 2.08430 2.08048 2.11841 2.08429 2.08049 2.10139 2.09362 2.08817 2.10139 2.09362 2.08817 -0.00001 3.14147 -3.14148 -0.00001 -0.00002 3.14159 3.14142 -0.00016 0.00004 3.14159 -3.14140 0.00016 0.00003 -3.14157 -3.14137 0.00021 -0.00003 -3.14158 3.14137 -0.00018 0.00004 3.14157 -3.14157 -0.00003 0.00002 3.14159 -3.14156 0.00002 -0.00005 3.14159 3.14158 0.00004 -0.00001 -3.14157 3.14153 -0.00003 -0.00004 -3.14158 3.14156 0.00002 -3.14157 0.00001 0.00001 3.14159 0.00005 -3.14159 -3.14158 -0.00003 3.14157 -0.00002 0.00002 -3.14157 -3.14157 0.00003 -0.00004 3.14156 3.14156 -0.00003 0.00003 -3.14157 0.00006 -3.14157 -3.14151 0.00004 -0.00006 3.14157 3.14151 -0.00005 -0.00001 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00004 -3.14157 -3.14156 0.00001 -0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14154 -3.14156 -0.00001 -0.00002 3.14159 3.14158 0.00001 0.00000 3.14158 3.14158 -0.00002 -0.00015 -0.00018 -0.00018 -0.00018 -0.00018 -0.00014 -0.00002 -0.00014 -0.00002 -0.00007 -0.00020 -0.00007 -0.00020 -0.00009 -0.00009 0.00006 -0.00002 0.00006 -0.00002 -0.00007 -0.00008 -0.00007 -0.00008 -0.00024 -0.00011 -0.00024 -0.00010 0.00023 -0.00009 -0.00009 0.00005 -0.00008 0.00005 -0.00008 -0.00004 -0.00004 -0.00014 -0.00014 0.00028 0.00004 0.00004 -0.00008 0.00022 -0.00012 -0.00010 0.00022 -0.00012 -0.00010 0.00010 -0.00014 0.00004 0.00010 -0.00014 0.00004 -0.00022 0.00020 0.00002 -0.00022 0.00020 0.00002 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00006 0.00007 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0.00014 -0.00026 -0.00001 0.00033 -0.00032 -0.00001 0.00033 -0.00032 -0.00001 0.00003 -0.00001 0.00003 0.00006 0.00004 0.00006 0.00005 -0.00009 -0.00004 -0.00009 -0.00004 -0.00005 0.00000 -0.00011 -0.00007 0.00005 -0.00002 0.00011 0.00004 -0.00009 -0.00001 -0.00007 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00011 0.00003 0.00006 -0.00002 0.00000 -0.00004 0.00006 0.00002 0.00008 0.00001 0.00005 -0.00002 -0.00005 -0.00003 0.00000 0.00002 -0.00010 -0.00003 -0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00004 -0.00005 0.00005 0.00004 0.00007 0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 2.64779 2.73180 2.73180 2.75973 2.75973 2.79040 2.63930 2.79041 2.63930 2.75753 2.67087 2.75752 2.67087 2.66474 2.66474 2.71181 2.07519 2.71181 2.07519 2.67297 2.06902 2.67297 2.06902 2.67275 2.07186 2.67275 2.07186 2.66695 2.07742 2.07742 2.68615 2.07146 2.68615 2.07146 2.06977 2.06977 1.95225 1.95225 2.37869 1.87817 1.87817 2.52684 1.83070 2.17912 2.27337 1.83070 2.17912 2.27337 1.87113 2.32592 2.08613 1.87113 2.32592 2.08614 1.89253 2.28565 2.10500 1.89253 2.28565 2.10500 2.19103 2.06554 2.02662 2.19103 2.06554 2.02662 2.07720 2.10934 2.09664 2.07720 2.10935 2.09664 2.07812 2.10973 2.09534 2.07812 2.10972 2.09534 2.29449 1.99686 1.99184 2.29449 1.99685 1.99184 2.11853 2.08443 2.08022 2.11853 2.08443 2.08022 2.10138 2.09395 2.08785 2.10138 2.09395 2.08785 -0.00001 3.14150 -3.14149 0.00002 0.00004 -3.14156 3.14148 -0.00012 -0.00005 3.14156 -3.14149 0.00012 -0.00002 -3.14158 -3.14148 0.00015 0.00002 3.14158 3.14148 -0.00014 -0.00005 3.14157 3.14155 -0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00006 -3.14156 -3.14155 0.00002 -0.00001 3.14157 -3.14159 -0.00001 0.00004 -3.14157 -3.14158 0.00000 3.14156 -0.00001 0.00000 -3.14157 -0.00005 3.14157 3.14157 0.00000 -3.14157 0.00002 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14156 0.00002 0.00001 3.14158 0.00004 -3.14156 -3.14155 0.00003 -0.00004 3.14156 3.14156 -0.00002 -0.00001 -3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00000 0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000077 0.002926 0.000694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.829168e-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 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 2 3 4 5 6 7 9 8 10 7 11 8 12 13 14 15 21 16 22 17 23 18 24 19 25 20 26 16 27 28 19 29 20 30 31 32 1.4013 1.4459 1.4459 1.4607 1.4607 1.4769 1.3966 1.4769 1.3966 1.4592 1.4136 1.4592 1.4136 1.4102 1.4102 1.435 1.0982 1.435 1.0982 1.4146 1.095 1.4146 1.095 1.4146 1.0965 1.4146 1.0965 1.4109 1.0995 1.0994 1.4214 1.0963 1.4214 1.0963 1.0953 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 1 1 5 1 1 7 1 1 8 2 2 7 2 2 8 3 3 5 4 4 6 3 3 15 4 4 16 5 5 17 6 6 18 7 7 19 8 8 20 9 9 16 10 10 15 11 11 19 12 12 20 13 13 17 14 14 18 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 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 4 5 6 6 7 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 16 27 27 15 28 28 19 29 29 20 30 30 17 31 31 18 32 32 111.888 111.8883 136.2237 107.6056 107.6054 144.789 104.84 124.8889 130.2712 104.8398 124.8887 130.2715 107.1852 133.2932 119.5216 107.1853 133.293 119.5217 108.4812 130.9143 120.6044 108.4813 130.9143 120.6044 125.5251 118.3699 116.105 125.5252 118.3699 116.1049 119.026 120.8365 120.1375 119.0258 120.8367 120.1375 119.0715 120.8835 120.045 119.0714 120.8834 120.0452 131.4743 114.3919 114.1338 131.4741 114.3918 114.1341 121.3757 119.4214 119.2029 121.3757 119.4212 119.2031 120.4008 119.9558 119.6434 120.4009 119.9558 119.6433 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 11 11 2 2 7 7 2 2 12 12 2 2 8 8 3 3 5 5 4 4 6 6 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 11 11 29 29 12 12 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 5 6 5 6 7 9 7 9 8 10 8 10 7 11 7 11 8 12 8 12 5 13 5 13 15 21 15 21 6 14 6 14 16 22 16 22 3 13 3 13 17 23 17 23 4 14 4 14 18 24 18 24 19 25 19 25 20 26 20 26 16 27 16 27 15 28 15 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 10 28 10 28 13 31 13 31 14 32 14 -0.0004 179.9929 -179.9937 -0.0005 -0.0011 -180.0004 179.9899 -0.0094 0.0021 179.9999 -179.9889 0.0089 0.0017 -179.999 -179.987 0.0122 -0.0015 180.0009 179.9873 -0.0103 0.0022 179.9989 180.0014 -0.0019 0.0011 -180.0 -179.998 0.0009 -0.003 -180.0001 -180.0006 0.0022 -0.0005 180.001 -180.0033 -0.0018 -0.0025 -179.9996 -180.0019 0.0011 180.0012 0.0008 0.0004 -180.0 0.0028 180.0003 180.0008 -0.0017 -180.0015 -0.0011 0.0011 180.0015 180.0011 0.0019 -0.0025 -180.0017 -180.0017 -0.0017 0.0014 180.0015 0.0037 -179.9987 -179.9952 0.0024 -0.0033 179.9989 179.9952 -0.0026 -0.0004 -180.001 180.0 -0.0006 -0.0004 -179.9998 -180.0007 -0.0001 0.0025 -179.9985 180.0017 0.0007 -0.0006 180.0 -180.0007 0.0 -0.0006 179.9972 -179.9982 -0.0004 -0.0011 180.0 179.9995 0.0005 0.0001 179.9994 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 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7.525667 8.066756 6.748759 4.262632 2.372311 8.406602 8.012390 6.632804 4.930186 2.310009 0.000000 5.719127 4.790247 5.370919 7.054946 3.429892 5.786055 3.915292 7.073171 6.484142 8.238308 2.174022 5.999757 3.446729 8.277425 7.838975 8.511903 1.096280 7.382238 2.177766 8.406119 6.483877 9.185936 2.502869 5.302364 4.348875 9.239856 8.611201 9.600360 0.000000 5.719127 4.790248 7.054941 5.370922 5.786053 3.429891 7.073167 3.915293 8.238308 6.484148 5.999756 2.174021 8.277421 3.446730 8.511905 7.838982 7.382236 1.096281 8.406117 2.177768 9.185935 6.483886 5.302362 2.502867 9.239856 4.348876 9.600363 8.611207 7.798283 0.000000 5.727500 5.367013 4.787449 7.173400 3.935685 6.715906 3.429958 7.686906 5.443302 8.052968 3.457189 7.389109 2.179079 9.054717 6.878195 7.894004 2.181768 8.800243 1.095329 9.544695 5.042332 9.119709 4.354270 6.982801 2.510586 9.846002 7.389948 8.898250 2.498009 9.443342 0.000000 5.727500 5.367015 7.173397 4.787450 6.715903 3.935683 7.686903 3.429956 8.052970 5.443308 7.389108 3.457188 9.054714 2.179077 7.894008 6.878203 8.800242 2.181766 9.544693 1.095328 9.119711 5.042342 6.982800 4.354269 9.846002 2.510586 8.898255 7.389956 9.443342 2.498010 10.635245 0.000000 0.4991986 0.3252234 0.1969271 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9424 LenP2D= 31469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -768.009488772539 -768.096684280625 -0.087195508086 -768.202039785648 -0.105355505023 -768.169905513965 0.032134271683 -768.250593717422 -0.080688203457 -768.251686496623 -0.001092779201 -768.252051431326 -0.000364934704 -768.252148076894 -0.000096645567 -768.252150109164 -0.000002032270 -768.252366237355 -0.000216128191 -768.252366548344 -0.000000310989 -768.252366498966 0.000000049377 -768.252366693586 -0.000000194620 -768.252366697177 -0.000000003591 -768.252366698172 -0.000000000996 -768.252366698438 -0.000000000266 -768.252366698457 -0.000000000019 -768.252366698 17 7.657041387082e+02 -4.482789746258e+03 1.599420167863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17793225e-04 5.83939958e-01 -7.40910216e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000060372 0.034655236 0.000023967 -0.000152599 -0.038513582 -0.000029700 -0.000072715 -0.025865666 0.000000265 0.000110100 -0.025672421 0.000000146 0.019944941 -0.010223101 0.000004433 -0.019805032 -0.010240131 0.000037230 0.017376992 0.015711082 0.000016785 -0.017287317 0.015624002 -0.000001473 -0.005670812 0.052674608 -0.000009959 0.005665325 0.052604643 -0.000006760 -0.004687497 -0.015580961 -0.000008823 0.004687613 -0.015590954 -0.000008237 -0.009348349 0.004181891 -0.000020153 0.009452413 0.004224388 0.000004544 -0.052595581 -0.007997851 0.000016161 0.052605557 -0.007943730 -0.000021205 -0.006781543 -0.007517571 -0.000000397 0.006753871 -0.007496898 -0.000005426 -0.012302052 -0.005754647 0.000015103 0.012338620 -0.005667551 -0.000006684 -0.007301502 0.001350225 -0.000003220 0.007281892 0.001344624 0.000000549 0.004049324 -0.005320124 0.000008912 -0.004073750 -0.005357004 0.000004280 -0.004569230 0.006371190 0.000000541 0.004506433 0.006300340 -0.000006991 -0.001153159 0.006297867 -0.000000674 0.001149285 0.006268478 0.000003291 -0.003201637 -0.005213768 -0.000005788 0.003201834 -0.005249680 0.000001849 -0.005880303 -0.001208311 -0.000004623 0.005819251 -0.001194621 0.000002058 0.052674608 0.014155039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.273433945719 -768.273581121950 -0.000147176231 -768.273552826510 0.000028295439 -768.273586091665 -0.000033265155 -768.273587721212 -0.000001629547 -768.273587890555 -0.000000169342 -768.273587943504 -0.000000052949 -768.273587944735 -0.000000001231 -768.273587944907 -0.000000000172 -768.273587944941 -0.000000000034 -768.273587944946 -0.000000000005 -768.273587945 11 7.642552401107e+02 -4.437606326823e+03 1.577664005378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.931026 -9.931011 -9.929489 -9.929173 -9.927233 -9.927221 -9.916007 -9.915990 -9.912177 -9.912168 -9.909538 -9.909535 -9.907693 -9.907684 -9.903201 -9.903198 -9.902591 -9.902584 -9.897019 -9.895203 -0.825587 -0.785703 -0.763158 -0.741824 -0.731475 -0.691613 -0.684744 -0.673616 -0.655377 -0.633323 -0.602099 -0.574864 -0.561468 -0.539862 -0.523455 -0.506316 -0.484373 -0.479748 -0.456832 -0.449900 -0.425422 -0.421187 -0.404549 -0.403300 -0.392443 -0.384953 -0.375169 -0.372300 -0.367448 -0.355540 -0.341616 -0.334205 -0.330180 -0.329583 -0.318419 -0.304315 -0.301115 -0.295684 -0.286465 -0.283862 -0.280725 -0.249331 -0.226528 -0.220149 -0.204123 -0.164461 -0.113385 -0.086904 -0.037512 -0.036332 -0.014239 0.015515 0.058704 0.073595 0.085126 0.096176 0.106584 0.110850 0.111997 0.117169 0.122776 0.126647 0.131077 0.132082 0.138981 0.159153 0.161411 0.173956 0.184009 0.187567 0.197994 0.200497 0.205017 0.207961 0.214181 0.223419 0.231464 0.243944 0.248314 0.248531 0.259849 0.266120 0.275727 0.277145 0.281854 0.285557 0.288381 0.301774 0.306878 0.310104 0.312344 0.315862 0.322194 0.323152 0.337359 0.348517 0.350283 0.359686 0.367364 0.368982 0.369361 0.369856 0.373047 0.373291 0.377523 0.384678 0.387150 0.405413 0.408658 0.413690 0.416139 0.416583 0.421053 0.424489 0.425680 0.429409 0.441775 0.454966 0.461470 0.467066 0.467097 0.484269 0.494542 0.523038 0.530760 0.537023 0.537441 0.554811 0.569480 0.577452 0.583998 0.594425 0.595174 0.604434 0.610721 0.618002 0.632421 0.639838 0.651357 0.654397 0.670272 0.692968 0.703958 0.734154 0.738818 0.755790 0.823800 0.830891 0.864994 0.870756 0.890820 0.898574 0.914437 0.923789 0.945633 0.955863 0.967991 0.972710 0.986602 0.992783 1.007315 1.014958 1.041271 1.059207 1.094361 1.099545 1.117710 1.142362 1.157091 1.174338 1.180492 1.180743 1.194381 1.209373 1.227221 1.258833 1.274839 1.299630 1.323513 1.340573 1.343325 1.455088 1.475481 1.495681 22.234497 22.443416 22.454516 22.510689 22.550039 22.585836 22.586247 22.597040 22.597642 22.637747 22.667485 22.676556 22.705147 22.721660 22.727494 22.750653 22.773919 22.798839 22.806280 22.868981 15.951601 15.953342 15.955801 15.956598 15.953905 15.955349 15.952255 15.954204 15.951939 15.952855 15.954437 15.954819 15.955636 15.956589 15.955906 15.956311 15.954014 15.954855 15.948706 15.950807 1.470513 1.484050 1.506103 1.519107 1.561069 1.610294 1.574050 1.637881 1.654615 1.624196 1.584756 1.597528 1.463550 1.487495 1.553917 1.358997 1.309693 1.350556 1.234087 1.212994 1.256943 1.453277 1.274729 1.376497 1.281416 1.273686 0.888849 1.357127 1.355367 1.482401 1.432974 0.945787 1.388016 1.449733 0.973688 1.427207 1.551847 1.543839 1.489700 1.034309 1.065867 1.112263 1.152315 1.175918 1.223860 1.284622 1.371262 1.401992 1.410446 1.427551 1.515977 1.534260 1.654698 1.150474 1.180970 1.186191 1.209295 1.157710 1.768543 1.812986 1.228706 1.088402 1.176584 1.204217 1.825380 1.122673 1.119630 1.466162 0.837013 1.460243 1.085762 1.739756 1.840864 1.371488 0.977019 1.222952 1.229495 1.285191 1.429936 1.239687 1.414113 1.256029 1.308202 1.283959 1.271840 1.712177 1.616080 1.355033 2.025274 1.320339 1.348355 2.136392 1.949975 1.334612 2.043628 1.865154 1.379300 1.771565 1.478922 2.033226 1.826317 1.418667 1.952552 1.455200 1.827141 1.527068 1.764390 1.881988 2.337839 2.110849 1.506390 2.195368 2.189148 1.535025 1.514120 2.594826 1.453051 2.166801 1.542911 1.769723 1.908640 1.900537 1.510611 2.347330 1.535656 1.567179 2.190659 2.295976 2.306047 1.536712 1.576416 2.305441 2.777282 2.359138 2.435269 2.804002 1.895489 2.677279 2.298343 2.160868 2.968785 2.647636 2.799615 2.988750 2.498607 2.800285 2.469221 2.398277 2.148200 2.574190 2.463058 2.949268 2.972226 2.911922 2.838879 2.880082 2.924404 2.896996 2.943194 2.848723 2.924686 2.666771 2.737831 2.887395 2.973443 2.625539 2.647917 2.646664 2.571354 2.788442 2.725649 2.699486 2.779248 2.751262 2.983045 2.993243 2.809835 3.077700 3.000660 2.818207 2.971964 2.881324 2.917661 2.907146 57.416830 57.409862 57.407248 57.409819 57.408966 57.409003 57.402232 57.408412 57.405505 57.403775 57.400156 57.402424 57.399164 57.410909 57.394110 57.396640 57.396036 57.377628 57.380544 57.393611 7.642552401107D+02 PT1360.800S 2017-07-12T16:13:35.000+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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.572898 -0.371773 0.585825 0.585940 0.443948 0.444074 0.091376 0.091350 -0.490921 -0.490954 -0.483681 -0.483746 -0.389235 -0.389195 -0.187975 -0.187845 -0.250260 -0.250276 -0.259319 -0.259289 0.239096 0.239086 0.255652 0.255669 0.252517 0.252428 0.204134 0.204097 0.230601 0.230634 0.230491 0.230448 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17426 0.81363 0.74461 0.47641 0.90666 0.92774 0.80645 0.04489 0.37677 0.25262 1.17423 0.81370 0.74152 0.42623 0.90202 0.91316 0.82307 -0.10496 0.37173 0.23798 1.17439 0.81366 0.76072 0.43702 0.91770 0.93605 0.73664 -0.29850 -0.14165 0.19661 1.17439 0.81366 0.76072 0.43702 0.91770 0.93605 0.73664 -0.29850 -0.14165 0.19661 1.17438 0.81373 0.75464 0.47017 0.90511 0.92776 0.76151 -0.23625 -0.19583 0.20591 1.17438 0.81373 0.75464 0.47017 0.90511 0.92776 0.76150 -0.23623 -0.19585 0.20591 1.17433 0.81373 0.74840 0.47285 0.92654 0.88658 0.79433 -0.10939 -0.05098 0.23611 1.17433 0.81373 0.74840 0.47286 0.92654 0.88658 0.79433 -0.10939 -0.05099 0.23611 1.17438 0.81397 0.75259 0.57933 0.94078 0.92292 0.74447 0.23844 0.02112 0.24191 1.17438 0.81397 0.75259 0.57933 0.94078 0.92292 0.74447 0.23844 0.02112 0.24191 1.17434 0.81402 0.74864 0.56335 0.92139 0.93169 0.77160 0.15921 0.13436 0.25448 1.17434 0.81402 0.74864 0.56336 0.92139 0.93169 0.77160 0.15919 0.13437 0.25448 1.17437 0.81400 0.75035 0.56905 0.92659 0.93486 0.75266 0.07441 0.14706 0.24286 1.17437 0.81400 0.75035 0.56904 0.92659 0.93486 0.75266 0.07440 0.14707 0.24286 1.17444 0.81407 0.75748 0.51474 0.91516 0.93171 0.74131 -0.01226 0.09574 0.24417 1.17444 0.81407 0.75748 0.51474 0.91516 0.93171 0.74131 -0.01227 0.09575 0.24417 1.17444 0.81411 0.75659 0.52685 0.91800 0.93295 0.74229 -0.00297 0.12338 0.24596 1.17444 0.81411 0.75659 0.52685 0.91800 0.93295 0.74229 -0.00296 0.12336 0.24596 1.17439 0.81415 0.75191 0.53255 0.93456 0.90277 0.77025 0.14909 -0.02819 0.25688 1.17439 0.81415 0.75191 0.53255 0.93457 0.90277 0.77025 0.14910 -0.02819 0.25688 0.51585 0.25064 0.51585 0.25064 0.51651 0.23422 0.51651 0.23422 0.51662 0.24250 0.51662 0.24249 0.51603 0.28464 0.51603 0.28464 0.51616 0.25962 0.51616 0.25962 0.51583 0.25801 0.51583 0.25801 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.524028 -0.298682 0.467357 0.467355 0.418875 0.418872 0.107487 0.107491 -0.429913 -0.429911 -0.473084 -0.473084 -0.386202 -0.386204 -0.176570 -0.176574 -0.231591 -0.231591 -0.258377 -0.258376 0.233510 0.233509 0.249272 0.249272 0.240884 0.240886 0.199326 0.199327 0.224222 0.224221 0.226159 0.226159 0.00000 -2.09486818e-05 6.84764702e-01 -1.25536623e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 1.7405 -0.0003 1.7405 -97.7792 -92.9015 -124.3071 -0.0002 0.0003 -0.0012 7.2167 12.0944 -19.3111 -0.0002 0.0003 -0.0012 -0.0007 21.4118 0.0520 -0.0003 6.1906 0.0050 -0.0001 2.4819 0.0121 0.0002 -3844.6900 -2475.3704 -141.0488 -0.0253 -0.0109 -0.0232 -0.0066 -0.0247 0.0108 -1043.3551 -847.0638 -570.0492 0.0036 -0.0060 -0.0099 0 -768.2735879 6.134E-9 1.422E-4 5.3654656,8.9918996,-14.3573653,-0.0001391,0.0002333,-0.0009044 C01 [X(C20H12)] -0.0000209 0.6847647 -0.0001255 @ 0.000001398 0.000494682 -0.000000190 0.000002950 -0.000042118 -0.000003214 0.000143643 -0.000588642 -0.000001015 -0.000145558 -0.000592249 -0.000004287 0.000019278 0.000088718 -0.000001451 -0.000021537 0.000089740 -0.000003249 -0.000271977 0.000206963 0.000007999 0.000270678 0.000207571 0.000008633 0.000042204 -0.000059703 -0.000000960 -0.000041968 -0.000058106 -0.000001365 0.000195415 0.000066907 -0.000000823 -0.000194745 0.000067255 0.000000114 -0.000080817 -0.000198151 -0.000002240 0.000079126 -0.000198761 0.000000005 -0.000281390 0.000162073 -0.000000524 0.000281930 0.000159923 -0.000000083 0.000093328 -0.000104879 -0.000001454 -0.000094263 -0.000106042 -0.000001093 0.000031894 0.000304927 0.000001948 -0.000031738 0.000304415 0.000000913 0.000012280 -0.000035502 0.000000555 -0.000012160 -0.000035368 0.000000863 -0.000077033 0.000044148 0.000000185 0.000077170 0.000044574 0.000000526 0.000072619 -0.000078730 -0.000000482 -0.000071513 -0.000077507 -0.000000384 0.000052032 -0.000073292 0.000000166 -0.000052103 -0.000072721 0.000000476 0.000005922 0.000084870 0.000000301 -0.000005774 0.000085511 0.000000300 0.000041998 -0.000045237 0.000000207 -0.000041288 -0.000045267 -0.000000376 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10s15;s11;s12;s13s17;s14s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000138317 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C20H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10s15;s11;s12;s13s17;s14s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11953.inp" -scrdir="/scratch/" chk=000138317-Freq.chk nprocshared=8 mem=21GB #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 000138317 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000592 0.000142 0.003866 0.001386 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.236740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.4135350790 224 528 224 66 66 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 32 32 32 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 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10s15;s11;s12;s13s17;s14s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401256 0.000000 1.445898 2.358974 0.000000 1.445901 2.358979 2.683339 0.000000 2.309800 1.460660 2.382609 3.626098 0.000000 2.309801 1.460663 3.626095 2.382613 2.784493 0.000000 2.316374 2.349987 1.476866 3.757826 1.459241 3.810460 0.000000 2.316376 2.349991 3.757825 1.476869 3.810461 1.459242 4.449723 0.000000 2.520151 3.693094 1.396594 3.291944 3.752139 4.827004 2.607324 4.640508 0.000000 2.520151 3.693096 3.291942 1.396593 4.827003 3.752142 4.640505 2.607329 3.311700 0.000000 3.706079 2.638820 3.715614 4.956397 1.413558 3.628198 2.482005 4.899339 5.028858 6.210409 0.000000 3.706079 2.638821 4.956393 3.715619 3.628197 1.413559 4.899336 2.482008 6.210409 5.028863 4.009947 0.000000 3.707456 3.689658 2.626368 5.136714 2.492659 5.141595 1.410199 5.857064 3.303215 5.912932 2.873764 6.114012 0.000000 3.707459 3.689662 5.136713 2.626370 5.141596 2.492661 5.857065 1.410200 5.912937 3.303222 6.114015 2.873767 7.262597 0.000000 3.057505 4.432757 2.517685 3.181946 4.866752 5.254908 3.925619 4.657126 1.435004 2.594582 6.228968 6.667675 4.734789 5.715367 0.000000 3.057506 4.432759 3.181944 2.517686 5.254907 4.866756 4.657123 3.925625 2.594581 1.435006 6.667673 6.228973 5.715360 4.734799 1.410942 0.000000 4.681046 3.861307 4.275799 6.051542 2.437116 4.996951 2.819148 6.193402 5.394711 7.192773 1.414562 5.422735 2.461010 7.462650 6.743503 7.424124 0.000000 4.681046 3.861308 6.051538 4.275801 4.996950 2.437115 6.193399 2.819147 7.192773 5.394715 5.422736 1.414563 7.462648 2.461010 7.424126 6.743509 6.834272 0.000000 4.689194 4.273222 3.863577 6.132695 2.840553 5.621967 2.434861 6.598696 4.696722 7.074853 2.472841 6.325478 1.414642 7.961981 6.120232 7.027388 1.421375 7.732497 0.000000 4.689194 4.273224 6.132691 3.863578 5.621965 2.840552 6.598693 2.434859 7.074854 4.696728 6.325478 2.472842 7.961978 1.414641 7.027392 6.120240 7.732497 1.421374 8.453161 0.000000 3.488522 4.502583 2.148012 4.379855 4.245179 5.756730 2.877541 5.695612 1.098168 4.380276 5.355026 7.102697 3.078102 6.993352 2.156857 3.508950 5.435723 8.164173 4.484308 8.124372 0.000000 3.488522 4.502585 4.379852 2.148010 5.756730 4.245183 5.695609 2.877545 4.380276 1.098168 7.102698 5.355033 6.993347 3.078111 3.508951 2.156859 8.164174 5.435729 8.124370 4.484316 5.429490 0.000000 4.266820 2.978998 4.569665 5.329218 2.187225 3.547687 3.484397 4.960758 5.935549 6.671591 1.094989 3.526305 3.968634 6.008311 7.039702 7.315113 2.180677 4.889265 3.461410 5.972188 6.358334 7.459346 0.000000 4.266821 2.978999 5.329215 4.569670 3.547686 2.187227 4.960756 3.484400 6.671590 5.935555 3.526305 1.094989 6.008309 3.968637 7.315113 7.039707 4.889264 2.180678 5.972188 3.461412 7.459344 6.358341 2.801989 0.000000 4.263971 4.534858 2.945490 5.616506 3.493330 5.994554 2.185976 6.534679 3.138617 6.170531 3.970253 7.066710 1.096533 7.943497 4.541541 5.714070 3.453893 8.377090 2.181034 8.763586 2.560798 7.268525 5.065067 7.038135 0.000000 4.263971 4.534859 5.616504 2.945489 5.994552 3.493328 6.534677 2.185973 6.170534 3.138623 7.066709 3.970253 7.943494 1.096530 5.714077 4.541550 8.377089 3.453891 8.763585 2.181033 7.268528 2.560808 7.038134 5.065067 8.522673 0.000000 4.142623 5.502202 3.444390 4.249984 5.826232 6.354307 4.745189 5.726758 2.138023 3.495883 7.145986 7.767122 5.335415 6.726322 1.099450 2.113782 7.525661 8.510162 6.748752 8.066760 2.372311 4.262632 8.012385 8.406603 4.930177 6.632811 0.000000 4.142624 5.502203 4.249983 3.444390 6.354306 5.826236 5.726755 4.745194 3.495884 2.138023 7.767120 7.145991 6.726316 5.335424 2.113785 1.099450 8.510161 7.525667 8.066756 6.748759 4.262632 2.372311 8.406603 8.012390 6.632805 4.930186 2.310009 0.000000 5.719127 4.790247 5.370919 7.054946 3.429893 5.786055 3.915292 7.073170 6.484143 8.238308 2.174022 5.999756 3.446729 8.277425 7.838975 8.511903 1.096281 7.382238 2.177767 8.406118 6.483877 9.185936 2.502868 5.302363 4.348876 9.239856 8.611201 9.600361 0.000000 5.719127 4.790248 7.054941 5.370922 5.786053 3.429891 7.073167 3.915293 8.238308 6.484149 5.999756 2.174021 8.277421 3.446730 8.511905 7.838982 7.382236 1.096282 8.406117 2.177768 9.185935 6.483885 5.302362 2.502867 9.239856 4.348876 9.600363 8.611208 7.798283 0.000000 5.727500 5.367014 4.787450 7.173400 3.935685 6.715906 3.429959 7.686906 5.443303 8.052969 3.457189 7.389109 2.179079 9.054718 6.878195 7.894004 2.181768 8.800243 1.095329 9.544694 5.042333 9.119710 4.354270 6.982801 2.510587 9.846002 7.389948 8.898251 2.498009 9.443342 0.000000 5.727500 5.367015 7.173396 4.787450 6.715903 3.935683 7.686903 3.429956 8.052970 5.443309 7.389108 3.457189 9.054714 2.179077 7.894009 6.878203 8.800242 2.181766 9.544693 1.095328 9.119711 5.042341 6.982800 4.354270 9.846002 2.510586 8.898255 7.389956 9.443342 2.498010 10.635245 0.000000 C20H12 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 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10s15;s11;s12;s13s17;s14s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4991986 0.3252234 0.1969272 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= 10440 NPrTT= 54412 LenC2= 9424 LenP2D= 31469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -768.057149850735 -768.132253450085 -0.075103599350 -768.162105919917 -0.029852469832 -767.602291486665 0.559814433252 -768.220030146206 -0.617738659541 -768.272560774284 -0.052530628078 -768.273132190564 -0.000571416280 -768.273334854026 -0.000202663462 -768.273437136990 -0.000102282965 -768.273587548128 -0.000150411138 -768.273587280434 0.000000267694 -768.273587785333 -0.000000504899 -768.273587851454 -0.000000066122 -768.273587941152 -0.000000089698 -768.273587944713 -0.000000003562 -768.273587944841 -0.000000000127 -768.273587944872 -0.000000000031 -768.273587944866 0.000000000006 -768.273587945 18 7.642552395641e+02 -4.437606400086e+03 1.577664037498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 2818572288 MDV= 2500867043 LenX= 2500867043 LenY= 2500816426 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237394. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 1.97D+03 2.96D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 4.25D+02 4.18D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 4.55D+00 2.25D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 1.86D-03 4.87D-03. 85 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.27D-07 3.84D-05. 19 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.58D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.11D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.923 0.000 327.886 0.003 0.003 79.835 817.286 -0.001 947.256 0.008 0.013 123.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2019.800S 2017-07-12T16:17:57.000+02:00 -9.93103 -9.93101 -9.92949 -9.92917 -9.92723 -9.92722 -9.91601 -9.91599 -9.91218 -9.91217 -9.90954 -9.90953 -9.90769 -9.90768 -9.90320 -9.90320 -9.90259 -9.90258 -9.89702 -9.89520 -0.82559 -0.78570 -0.76316 -0.74182 -0.73147 -0.69161 -0.68474 -0.67362 -0.65538 -0.63332 -0.60210 -0.57486 -0.56147 -0.53986 -0.52345 -0.50632 -0.48437 -0.47975 -0.45683 -0.44990 -0.42542 -0.42119 -0.40455 -0.40330 -0.39244 -0.38495 -0.37517 -0.37230 -0.36745 -0.35554 -0.34162 -0.33420 -0.33018 -0.32958 -0.31842 -0.30431 -0.30111 -0.29568 -0.28647 -0.28386 -0.28072 -0.24933 -0.22653 -0.22015 -0.20412 -0.16446 -0.11339 -0.08690 -0.03751 -0.03633 -0.01424 0.01552 0.05870 0.07360 0.08513 0.09618 0.10658 0.11085 0.11200 0.11717 0.12278 0.12665 0.13108 0.13208 0.13898 0.15915 0.16141 0.17396 0.18401 0.18757 0.19799 0.20050 0.20502 0.20796 0.21418 0.22342 0.23146 0.24394 0.24831 0.24853 0.25985 0.26612 0.27573 0.27715 0.28185 0.28556 0.28838 0.30177 0.30688 0.31010 0.31234 0.31586 0.32219 0.32315 0.33736 0.34852 0.35028 0.35969 0.36736 0.36898 0.36936 0.36986 0.37305 0.37329 0.37752 0.38468 0.38715 0.40541 0.40866 0.41369 0.41614 0.41658 0.42105 0.42449 0.42568 0.42941 0.44178 0.45497 0.46147 0.46707 0.46710 0.48427 0.49454 0.52304 0.53076 0.53702 0.53744 0.55481 0.56948 0.57745 0.58400 0.59443 0.59517 0.60443 0.61072 0.61800 0.63242 0.63984 0.65136 0.65440 0.67027 0.69297 0.70396 0.73415 0.73882 0.75579 0.82380 0.83089 0.86499 0.87076 0.89082 0.89857 0.91444 0.92379 0.94563 0.95586 0.96799 0.97271 0.98660 0.99278 1.00731 1.01496 1.04127 1.05921 1.09436 1.09955 1.11771 1.14236 1.15709 1.17434 1.18049 1.18074 1.19438 1.20937 1.22722 1.25883 1.27484 1.29963 1.32351 1.34057 1.34333 1.45509 1.47548 1.49568 22.23450 22.44342 22.45452 22.51069 22.55004 22.58584 22.58625 22.59704 22.59764 22.63775 22.66749 22.67656 22.70515 22.72166 22.72749 22.75065 22.77392 22.79884 22.80628 22.86898 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.524029 -0.298681 0.467357 0.467355 0.418875 0.418873 0.107487 0.107491 -0.429912 -0.429912 -0.473084 -0.473084 -0.386201 -0.386203 -0.176570 -0.176573 -0.231591 -0.231590 -0.258377 -0.258376 0.233509 0.233509 0.249272 0.249272 0.240884 0.240886 0.199326 0.199326 0.224221 0.224221 0.226159 0.226159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C C C C C C C C C -0.524029 -0.298681 0.467357 0.467355 0.418875 0.418873 0.107487 0.107491 -0.196403 -0.196402 -0.223812 -0.223812 -0.145317 -0.145318 0.022757 0.022754 -0.007370 -0.007369 -0.032218 -0.032217 0.00000 -3.29451315e-06 6.84765658e-01 1.24975423e-04 3.57923357e+02 -5.56118608e-05 3.27886272e+02 3.03848941e-03 2.93685902e-03 7.98350985e+01 -4.4115 -0.0011 -0.0002 0.0008 3.9506 9.9106 74.2799 93.9205 107.6611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.2798 93.9197 107.6587 145.2606 157.0248 213.9262 226.3108 273.1260 286.7130 362.9395 367.9611 411.0571 416.6136 417.9755 458.3811 501.1811 527.0095 559.6933 561.0268 567.8969 609.0042 620.7366 649.0551 664.6787 694.6310 742.1122 742.1174 745.0058 756.9159 781.3871 801.8676 814.0532 847.1195 872.0626 884.3972 911.3603 912.7248 924.7858 933.3062 945.0467 947.8987 959.9994 970.8105 980.5846 982.0565 1002.3604 1016.3286 1021.6777 1056.0573 1077.8798 1118.0580 1145.4771 1161.7721 1177.0878 1200.2600 1220.7499 1246.4041 1280.9106 1287.1303 1311.8279 1346.4846 1348.8086 1388.0247 1399.9726 1409.1535 1425.0339 1440.7308 1442.7358 1466.4080 1500.3078 1513.1034 1525.3185 1564.6326 1569.1763 1593.9400 1610.1595 1616.5006 1634.3521 3087.2738 3103.2873 3116.0956 3120.4526 3120.5406 3128.2690 3128.3756 3129.5296 3145.3535 3147.3669 3161.3925 3162.1178 5.1540 4.1759 4.1242 4.9790 3.6664 4.9411 4.7479 3.5302 5.0902 5.9469 6.5431 3.1477 7.4430 3.3878 3.6485 3.6060 5.7680 5.8665 6.8368 3.2540 3.7004 7.1335 3.4880 6.2491 6.6321 5.7357 1.4179 1.3751 1.3085 3.1140 2.5055 3.9563 7.1826 1.4529 1.6775 6.3563 1.4978 5.5876 7.2044 1.4211 1.4424 1.4591 3.1325 1.3455 1.3470 1.3609 2.0748 2.0377 3.6876 3.1259 1.6093 1.5884 1.2353 1.2803 1.6036 2.3397 1.9280 1.3565 1.6636 1.5701 1.8368 3.3136 2.1615 3.1389 3.6502 3.1613 1.8132 2.7496 3.1464 8.4853 5.9956 4.5654 6.0066 6.0702 5.4132 7.1264 6.9125 9.2458 1.0825 1.0877 1.0910 1.0862 1.0862 1.0924 1.0892 1.0911 1.0942 1.0940 1.0999 1.0999 0.0168 0.0217 0.0282 0.0619 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