Gaussian 09 GINC-KIMIK2079 CBGUSER 000180585 EM64L-G09RevD.01 20-Sep-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 120.107 0 1 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5303.inp" -scrdir="/scratch/" chk=000180585.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 000180585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 2 3 6 11 4 9 12 5 7 13 5 8 14 15 16 10 17 18 8 19 20 10 21 22 1.5804 1.5491 1.5386 1.1303 1.5581 1.5071 1.1334 1.5929 1.5305 1.0911 1.569 1.548 1.0872 1.0949 1.094 1.5397 1.0979 1.1015 1.3486 1.0708 1.0689 1.3522 1.0712 1.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 9 1 1 1 5 5 7 2 2 2 5 5 8 3 3 3 4 4 15 1 1 1 10 10 17 3 3 8 4 4 7 2 2 10 6 6 9 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 8 8 8 9 9 9 10 10 10 3 6 11 6 11 11 4 9 12 9 12 12 5 7 13 7 13 13 5 8 14 8 14 14 4 15 16 15 16 16 10 17 18 17 18 18 8 19 19 7 20 20 10 21 21 9 22 22 101.5626 99.8641 109.7678 138.3976 103.0228 102.6127 101.9789 99.1632 110.1463 138.2394 104.6213 101.1915 94.8151 113.1309 115.5723 98.1081 116.8525 115.399 104.3728 100.1169 117.1883 97.0373 117.1789 117.7295 93.8541 113.1909 114.459 113.2056 114.3574 107.5387 98.0049 113.5708 113.6521 112.7043 111.5811 107.2948 108.784 121.8037 129.3912 107.4842 122.3203 130.14 106.9866 123.7553 129.0989 112.4174 119.7827 127.7688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 9 9 9 12 12 12 1 1 4 4 12 12 1 1 1 7 7 7 13 13 13 1 1 5 5 13 13 2 2 2 8 8 8 14 14 14 2 2 5 5 14 14 1 1 17 17 18 18 3 3 19 19 2 2 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 10 10 10 10 4 9 12 4 9 12 4 9 12 5 7 13 5 7 13 5 7 13 10 17 18 10 17 18 10 17 18 5 8 14 5 8 14 5 8 14 10 21 10 21 10 21 4 15 16 4 15 16 4 15 16 8 19 8 19 8 19 3 15 16 3 15 16 3 15 16 7 20 7 20 7 20 9 22 9 22 9 22 4 20 4 20 6 22 6 22 -24.9591 -168.726 85.6937 -169.083 47.15 -58.4302 83.5792 -60.1878 -165.768 55.1048 -45.842 177.9814 174.6939 73.747 -62.4296 -58.5764 -159.5232 64.3002 -41.5309 -160.6487 76.3147 -161.6795 79.2027 -43.8339 71.466 -47.6518 -170.6884 -15.5636 84.4682 -146.9954 103.256 -156.7122 -28.1758 -130.3489 -30.3171 98.2193 -33.9423 150.2761 -153.6989 30.5195 78.8597 -96.9219 -62.5344 -179.8249 56.4624 51.6834 -65.6071 170.6801 175.5831 58.2926 -65.4202 67.9484 -113.5745 -30.8557 147.6214 -155.7958 22.6813 48.475 165.7533 -70.6047 -53.9019 63.3764 -172.9816 179.9124 -62.8093 60.8326 -67.0656 110.4801 38.9615 -143.4929 164.7533 -17.701 22.9549 -155.1702 142.7285 -35.3966 -96.4709 85.404 -4.7349 177.9784 176.9398 -0.3469 7.516 -174.5426 -177.004 0.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3515 LenP2D= 13028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00624 0.00958 0.00974 0.01175 0.01290 0.01550 0.01614 0.01784 0.01983 0.02489 0.03065 0.03303 0.03747 0.03794 0.04430 0.04715 0.05088 0.05420 0.05571 0.05718 0.05993 0.06638 0.07001 0.07513 0.07612 0.08275 0.08866 0.10332 0.12074 0.12991 0.13898 0.15640 0.15761 0.15966 0.16432 0.18529 0.20599 0.21663 0.23077 0.24423 0.25530 0.27107 0.27249 0.27950 0.29013 0.30029 0.30429 0.31249 0.33502 0.33870 0.34243 0.34372 0.34626 0.35065 0.36596 0.36942 0.37120 0.37329 0.48313 0.50805 RFO step: Lambda=-1.19550938D-06. 1 2 3 0.00099025 0.00000112 0.00000000 0.00000564 0.00000556 0.00000556 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.94068 2.98007 2.93112 2.09815 3.01286 2.89373 2.10356 2.99688 2.90637 2.08081 2.96667 2.92983 2.07850 2.08408 2.08726 2.93616 2.08721 2.10045 2.58402 2.06706 2.06778 2.59275 2.06778 2.07045 1.79223 1.76167 1.84866 2.42653 1.79504 1.78357 1.77687 1.73614 1.88097 2.41434 1.81593 1.79604 1.65382 1.96089 2.01595 1.72361 2.03036 2.02613 1.80902 1.75065 2.05578 1.70761 2.05043 2.03459 1.64512 1.96222 1.98069 1.94846 1.99914 1.91641 1.70808 2.00683 1.96016 1.97074 1.92554 1.88837 1.88774 2.17806 2.21627 1.87492 2.17553 2.22293 1.86644 2.20946 2.19657 1.94868 2.14368 2.19029 -0.40136 -2.91391 1.50294 -2.95444 0.81620 -1.05014 1.47542 -1.03712 -2.90346 0.94304 -0.82847 3.07580 3.10322 1.33171 -1.04721 -0.97439 -2.74590 1.15836 -0.73436 -2.82645 1.28726 -2.90400 1.28709 -0.88238 1.17017 -0.92192 -3.09140 -0.29712 1.46158 -2.59505 1.78326 -2.74123 -0.51467 -2.25094 -0.49224 1.73432 -0.57432 2.71752 -2.66818 0.62367 1.36014 -1.63120 -1.08382 -3.09994 0.99504 0.89730 -1.11882 2.97616 3.07787 1.06174 -1.12646 1.17772 -1.91607 -0.54774 2.64165 -2.73127 0.45812 0.86606 2.89368 -1.19778 -0.92579 1.10183 -2.98963 -3.11606 -1.08844 1.10329 -1.18861 1.81228 0.65261 -2.62969 2.85408 -0.42822 0.40667 -2.76854 2.52582 -0.64938 -1.64193 1.46605 -0.06159 -3.05751 3.03086 0.03494 0.10636 -3.00053 3.09913 -0.00777 -0.00003 -0.00002 -0.00012 0.00012 0.00006 -0.00023 0.00010 0.00003 -0.00007 -0.00007 0.00004 -0.00003 -0.00007 -0.00003 -0.00001 -0.00014 -0.00003 -0.00002 -0.00012 -0.00019 -0.00013 -0.00015 -0.00009 -0.00016 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00007 0.00003 0.00007 -0.00008 0.00003 0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00003 0.00003 0.00002 0.00004 -0.00008 -0.00007 -0.00003 0.00009 0.00001 0.00007 -0.00006 0.00009 -0.00002 -0.00007 -0.00004 0.00004 0.00001 0.00005 -0.00008 0.00003 0.00002 -0.00006 0.00003 0.00003 -0.00002 -0.00003 0.00008 0.00003 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00006 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00006 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00005 -0.00001 -0.00005 -0.00003 -0.00008 -0.00003 0.00004 -0.00005 0.00002 -0.00002 0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00010 -0.00003 0.00009 0.00010 -0.00016 0.00001 0.00013 0.00019 0.00002 -0.00006 0.00002 0.00024 -0.00008 -0.00002 -0.00002 -0.00006 -0.00006 -0.00004 -0.00015 -0.00010 -0.00010 -0.00010 -0.00011 -0.00006 -0.00003 -0.00020 0.00010 0.00010 0.00005 0.00000 0.00003 -0.00005 0.00003 0.00020 0.00001 -0.00023 0.00013 0.00029 -0.00001 -0.00012 -0.00009 -0.00018 0.00010 0.00029 -0.00019 -0.00013 -0.00015 0.00015 -0.00014 0.00011 0.00021 0.00019 0.00000 -0.00031 0.00024 -0.00015 0.00019 -0.00035 0.00030 -0.00019 -0.00003 -0.00025 0.00031 0.00001 -0.00020 0.00034 0.00010 -0.00033 0.00027 -0.00017 -0.00020 0.00039 0.00024 0.00002 0.00028 0.00027 0.00005 0.00030 0.00031 0.00009 0.00035 -0.00016 -0.00014 -0.00019 -0.00046 -0.00044 -0.00049 -0.00027 -0.00025 -0.00030 0.00010 0.00042 0.00065 0.00034 0.00067 0.00089 0.00014 0.00047 0.00069 -0.00026 -0.00029 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0.00013 -0.00077 -0.00061 -0.00165 -0.00195 0.00285 -0.00220 0.00261 -0.00121 0.00359 0.00257 0.00132 0.00115 -0.00010 0.00107 -0.00018 0.00248 -0.00250 0.00325 -0.00173 -0.00234 -0.00103 -0.00166 -0.00036 2.94090 2.97988 2.93059 2.09864 3.01296 2.89308 2.10395 2.99694 2.90612 2.08058 2.96694 2.92966 2.07825 2.08395 2.08723 2.93553 2.08709 2.10039 2.58367 2.06648 2.06735 2.59246 2.06746 2.06995 1.79243 1.76156 1.84825 2.42633 1.79531 1.78367 1.77681 1.73574 1.88177 2.41486 1.81517 1.79623 1.65366 1.96128 2.01503 1.72339 2.03068 2.02670 1.80871 1.75019 2.05499 1.70836 2.05034 2.03560 1.64506 1.96233 1.98135 1.94866 1.99964 1.91523 1.70748 2.00608 1.96133 1.97024 1.92695 1.88779 1.88814 2.17806 2.21590 1.87484 2.17595 2.22326 1.86677 2.20899 2.19681 1.94859 2.14338 2.19063 -0.40080 -2.91368 1.50290 -2.95370 0.81661 -1.05000 1.47622 -1.03665 -2.90326 0.94285 -0.82842 3.07553 3.10292 1.33165 -1.04759 -0.97430 -2.74557 1.15838 -0.73601 -2.82683 1.28731 -2.90565 1.28672 -0.88233 1.16807 -0.92275 -3.09179 -0.29789 1.46141 -2.59478 1.78215 -2.74174 -0.51475 -2.25230 -0.49300 1.73399 -0.57304 2.71804 -2.66666 0.62442 1.36218 -1.62992 -1.08413 -3.10049 0.99547 0.89732 -1.11903 2.97693 3.07861 1.06225 -1.12497 1.17577 -1.91876 -0.54950 2.63915 -2.73359 0.45507 0.86673 2.89451 -1.19799 -0.92478 1.10299 -2.98950 -3.11683 -1.08905 1.10164 -1.19056 1.81513 0.65041 -2.62708 2.85286 -0.42463 0.40924 -2.76722 2.52697 -0.64948 -1.64086 1.46587 -0.05911 -3.06002 3.03411 0.03321 0.10403 -3.00157 3.09747 -0.00812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000053 0.006245 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199556e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 2 3 6 11 4 9 12 5 7 13 5 8 14 15 16 10 17 18 8 19 20 10 21 22 1.5561 1.577 1.5511 1.1103 1.5943 1.5313 1.1132 1.5859 1.538 1.1011 1.5699 1.5504 1.0999 1.1028 1.1045 1.5537 1.1045 1.1115 1.3674 1.0938 1.0942 1.372 1.0942 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 2 2 2 3 3 6 1 1 1 4 4 9 1 1 1 5 5 7 2 2 2 5 5 8 3 3 3 4 4 15 1 1 1 10 10 17 3 3 8 4 4 7 2 2 10 6 6 9 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 8 8 8 9 9 9 10 10 10 3 6 11 6 11 11 4 9 12 9 12 12 5 7 13 7 13 13 5 8 14 8 14 14 4 15 16 15 16 16 10 17 18 17 18 18 8 19 19 7 20 20 10 21 21 9 22 22 102.6874 100.9363 105.9206 139.0299 102.848 102.1913 101.8072 99.4737 107.7718 138.3314 104.0452 102.9053 94.7569 112.3508 115.5056 98.7556 116.3308 116.0886 103.6492 100.305 117.7878 97.8387 117.4809 116.5736 94.2585 112.4269 113.4854 111.6383 114.5422 109.802 97.8657 114.9828 112.3089 112.9149 110.3254 108.1956 108.1594 124.7939 126.9827 107.4252 124.6487 127.3648 106.9389 126.5926 125.8544 111.651 122.8237 125.4942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 6 6 6 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 9 9 9 12 12 12 1 1 4 4 12 12 1 1 1 7 7 7 13 13 13 1 1 5 5 13 13 2 2 2 8 8 8 14 14 14 2 2 5 5 14 14 1 1 17 17 18 18 3 3 19 19 2 2 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 10 10 10 4 9 12 4 9 12 4 9 12 5 7 13 5 7 13 5 7 13 10 17 18 10 17 18 10 17 18 5 8 14 5 8 14 5 8 14 10 21 10 21 10 21 4 15 16 4 15 16 4 15 16 8 19 8 19 8 19 3 15 16 3 15 16 3 15 16 7 20 7 20 7 20 9 22 9 22 9 22 4 20 4 20 6 22 6 -22.9965 -166.9545 86.1121 -169.2772 46.7649 -60.1686 84.5355 -59.4224 -166.3559 54.0321 -47.4679 176.2302 177.8012 76.3012 -60.0007 -55.8287 -157.3287 66.3694 -42.0755 -161.9437 73.7547 -166.3867 73.7451 -50.5565 67.0459 -52.8223 -177.1239 -17.0237 83.7424 -148.6853 102.1732 -157.0606 -29.4883 -128.9695 -28.2034 99.369 -32.9059 155.7027 -152.8752 35.7334 77.9305 -93.4609 -62.0981 -177.6135 57.0118 51.4117 -64.1037 170.5216 176.3487 60.8333 -64.5414 67.4784 -109.783 -31.3831 151.3555 -156.4903 26.2483 49.6214 165.7956 -68.6279 -53.0438 63.1304 -171.2931 -178.5371 -62.3629 63.2136 -68.1022 103.836 37.3918 -150.6699 163.5265 -24.5352 23.3004 -158.6256 144.719 -37.207 -94.0754 83.9986 -3.5291 -175.1827 173.6555 2.0019 6.0942 -171.9178 177.5671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580411 0.000000 1.549093 2.424626 0.000000 2.438736 1.558073 2.309797 0.000000 2.313272 2.470458 1.592888 1.569040 0.000000 1.538592 2.387066 2.886426 3.722286 3.849641 0.000000 2.569974 2.725538 1.530482 2.338683 2.359524 3.621484 0.000000 2.985859 2.381462 2.343109 1.548037 2.335266 4.097439 1.348556 0.000000 2.351071 1.507068 3.672409 2.863902 3.667813 2.405581 4.184846 3.855796 0.000000 2.323291 2.300055 3.851753 3.813813 4.302592 1.539685 4.518124 4.560328 1.352156 0.000000 1.130259 2.232365 2.113352 2.884065 2.379780 2.098620 3.446949 3.788813 2.573563 2.543883 0.000000 2.239659 1.133374 2.897773 2.145611 3.265037 2.594881 2.650046 2.262200 2.053978 2.618401 3.161378 0.000000 2.247071 3.445683 1.091095 3.352383 2.301709 3.336781 2.228310 3.288634 4.554050 4.515253 2.532944 3.904916 0.000000 3.392773 2.271023 3.354995 1.087192 2.280840 4.597759 3.319038 2.268173 3.215190 4.391996 3.657532 2.814441 4.356507 0.000000 3.338134 3.454574 2.260498 2.239351 1.094945 4.868707 2.658281 2.604648 4.713156 5.389631 3.404996 4.114487 2.695472 2.700747 0.000000 2.531860 2.840032 2.275319 2.252671 1.093976 3.984197 3.373499 3.358067 3.653578 4.253777 2.081189 3.848688 2.752761 2.706194 1.765680 0.000000 2.218957 3.383653 3.393716 4.610904 4.440400 1.097942 4.344642 5.005045 3.278611 2.209316 2.383693 3.684747 3.520287 5.502162 5.421262 4.417677 0.000000 2.222712 2.786965 3.229740 4.084230 4.395599 1.101519 3.533102 4.076230 2.992361 2.198092 3.064635 2.523863 3.680503 4.996725 5.330547 4.751906 1.771414 0.000000 3.346994 3.663405 2.283911 3.394267 3.334465 4.140291 1.070771 2.190412 5.060184 5.221969 4.263893 3.387836 2.590810 4.340100 3.474885 4.328424 4.753662 3.826705 0.000000 3.978992 3.140925 3.396563 2.303946 3.293339 4.952946 2.195332 1.068854 4.499982 5.293368 4.807653 2.765887 4.297640 2.641659 3.385374 4.296454 5.917312 4.794083 2.717150 0.000000 3.343933 2.283117 4.560090 3.306739 4.259890 3.452178 5.001650 4.441880 1.071162 2.191480 3.409921 2.767799 5.479256 3.307398 5.235957 4.144935 4.265189 4.009372 5.925393 4.942438 0.000000 3.315944 3.351562 4.857889 4.857619 5.321792 2.272445 5.557440 5.619749 2.181227 1.073226 3.378355 3.591441 5.430260 5.363413 6.414823 5.170783 2.566738 2.811414 6.207822 6.317904 2.685110 0.000000 2.7856976 1.2436572 1.1076551 -9.88977 -9.88932 -9.88833 -9.88807 -9.88694 -0.80892 -0.75007 -0.65813 -0.64510 -0.60961 -0.60224 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-0.50361 -0.33715 -0.05132 -0.16190 -0.26902 -0.50944 -0.44133 -0.76229 -0.19110 -1.33160 -0.50917 0.56105 -0.11234 -1.01446 1.16789 1.29947 1.43413 0.72132 -1.32469 -0.42058 0.16780 1.20516 0.61718 -0.72967 -0.65412 0.58132 -0.85379 0.50591 0.35719 0.28057 0.22617 1.65389 1.89620 -0.12925 1.45118 0.22569 -1.66309 -0.06210 -0.60771 0.03044 0.43453 0.36395 0.37126 -0.26630 -0.09478 0.10565 0.01981 -1.03089 -0.71538 -1.05879 -0.47005 3.02492 0.73863 -0.68782 2.18663 1.48347 0.23116 1.34258 1.25348 1.62985 -0.05837 -0.00147 -0.03036 -0.01123 0.00902 0.01620 -0.04614 -0.00886 0.00109 -0.03642 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17441 0.81404 0.72488 0.57083 0.85867 0.83832 0.89143 -0.00494 0.06098 0.08640 1.17435 0.81405 0.72344 0.58443 0.86320 0.85485 0.89559 0.00798 0.08320 0.16564 1.17436 0.81408 0.72443 0.63013 0.85730 0.90013 0.85438 0.06546 0.19691 0.07956 1.17436 0.81408 0.72490 0.62495 0.84683 0.92042 0.84417 0.05938 0.22127 0.04223 1.17441 0.81406 0.73141 0.64572 0.92684 0.80661 0.89010 0.31300 0.07855 0.14611 1.17427 0.81417 0.72345 0.67285 0.86491 0.89467 0.91487 0.13387 0.15227 0.23230 1.17443 0.81409 0.75336 0.50253 0.79714 0.93609 0.86211 0.20284 0.05725 0.13165 1.17447 0.81400 0.75551 0.51562 0.79454 0.92287 0.86490 0.20697 0.03568 0.16976 1.17443 0.81405 0.75779 0.49981 0.89113 0.94945 0.75595 0.06301 0.15303 0.23585 1.17446 0.81415 0.75716 0.48610 0.93455 0.87801 0.77117 0.15009 -0.00209 0.24312 0.50780 0.28343 0.50407 0.26686 0.52219 0.23350 0.52266 0.23321 0.51886 0.22759 0.52207 0.25554 0.51777 0.26433 0.51168 0.25878 0.52390 0.23026 0.52375 0.22062 0.52364 0.22368 0.52436 0.23694 -0.1107 0.0876 0.1090 0.1783 -60.6845 -56.7028 -60.0981 0.7540 0.7049 0.2274 -1.5227 2.4590 -0.9363 0.7540 0.7049 0.2274 9.0425 -4.5590 -1.3282 -1.4010 1.2222 -2.2130 -6.3947 0.9273 -1.0747 -0.6922 -1010.9066 -375.6428 -264.8483 0.9582 9.2716 -14.2764 -1.8344 9.9725 -0.8101 -222.5385 -216.5987 -108.0359 -0.8804 9.2928 2.9817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556142 0.000000 1.576986 2.446716 0.000000 2.445159 1.594334 2.312863 0.000000 2.327377 2.487518 1.585879 1.569896 0.000000 1.551082 2.396513 2.930275 3.763352 3.877695 0.000000 2.587841 2.770672 1.537987 2.354414 2.371278 3.671689 0.000000 2.989484 2.414542 2.355012 1.550400 2.352068 4.136860 1.367405 0.000000 2.356031 1.531297 3.717237 2.921342 3.698999 2.422733 4.256208 3.913701 0.000000 2.340858 2.334859 3.906413 3.881938 4.340419 1.553748 4.599529 4.631981 1.372024 0.000000 1.110294 2.145274 2.120925 2.835628 2.360352 2.089489 3.440752 3.754401 2.498856 2.497316 0.000000 2.172128 1.113156 2.880483 2.154631 3.249705 2.575595 2.666025 2.275314 2.084559 2.656178 3.050484 0.000000 2.279202 3.468336 1.101116 3.362813 2.297078 3.375544 2.251073 3.319224 4.590938 4.556056 2.564739 3.895036 0.000000 3.417993 2.320930 3.370111 1.099894 2.295199 4.656925 3.338129 2.266981 3.290530 4.479590 3.627906 2.847176 4.376646 0.000000 3.358408 3.473650 2.250727 2.226591 1.102847 4.902572 2.648992 2.602710 4.749698 5.434639 3.408930 4.099824 2.694013 2.691813 0.000000 2.532647 2.838813 2.265197 2.263855 1.104530 3.985348 3.388639 3.381942 3.654266 4.253591 2.050469 3.819944 2.731876 2.740517 1.805987 0.000000 2.252308 3.405053 3.432917 4.659660 4.475508 1.104503 4.380036 5.041453 3.313527 2.229451 2.436928 3.668532 3.547365 5.574878 5.462000 4.431924 0.000000 2.224908 2.767256 3.284000 4.099960 4.420555 1.111512 3.582934 4.094676 2.980715 2.202125 3.055706 2.469902 3.753685 5.021467 5.360449 4.755526 1.795019 0.000000 3.383612 3.704944 2.341332 3.423389 3.392936 4.189879 1.093841 2.205870 5.126891 5.298659 4.298181 3.383782 2.682311 4.367658 3.522716 4.390690 4.790369 3.869109 0.000000 3.969351 3.160157 3.424764 2.351619 3.371350 4.950892 2.209802 1.094222 4.538131 5.332061 4.776925 2.743055 4.348594 2.695681 3.468555 4.382718 5.916179 4.742846 2.689677 0.000000 3.396784 2.353697 4.659297 3.430913 4.368214 3.481336 5.117204 4.546015 1.094221 2.199653 3.399658 2.824859 5.570780 3.456794 5.351047 4.234545 4.316472 3.989334 6.026714 5.025875 0.000000 3.378224 3.398926 4.951654 4.940482 5.389687 2.336680 5.666127 5.706424 2.197382 1.095634 3.396530 3.639113 5.517451 5.459045 6.489950 5.203301 2.652388 2.855383 6.312241 6.359883 2.649102 0.000000 2.7702054 1.2121541 1.0827229 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3511 LenP2D= 12993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.422399285524 -387.476419520026 -0.054020234502 -387.600023187766 -0.123603667741 -387.600953244000 -0.000930056234 -387.602869280682 -0.001916036682 -387.603085187508 -0.000215906826 -387.603096901114 -0.000011713606 -387.603243389037 -0.000146487923 -387.603243275426 0.000000113611 -387.603243626556 -0.000000351130 -387.603243756835 -0.000000130279 -387.603243762811 -0.000000005976 -387.603243762964 -0.000000000153 -387.603243763025 -0.000000000061 -387.603243763027 -0.000000000002 -387.603243763 15 3.858935974228e+02 -1.947947212349e+03 6.501898948084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31115855. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.35381425e-02 3.44623343e-02 4.28895151e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002952430 -0.006624428 -0.003019385 0.003149031 0.010615135 -0.003939292 -0.005775178 -0.004798248 0.003409291 -0.008390074 0.005163285 0.002981661 0.002539628 0.002000115 -0.000578190 -0.001307988 0.003339929 0.001419167 0.001770601 0.009351766 0.009352188 0.001461271 -0.011765860 0.009849088 -0.007460584 -0.004773256 0.006086501 0.005626879 0.013097801 0.001775153 -0.001526997 -0.006099065 -0.012186071 -0.001751919 0.005018610 0.011412808 -0.002109355 0.005401896 0.003705522 -0.003447920 -0.008219355 0.000369136 -0.006104880 -0.000426492 -0.002821042 0.006374833 0.000623008 0.005640793 0.003721957 0.003375851 0.001788258 -0.001943822 -0.000097622 -0.005936146 -0.006816236 0.008809188 -0.012473070 -0.006663353 -0.006339849 -0.015982052 0.009792490 -0.014147766 -0.000293967 0.015909187 -0.003504643 -0.000560352 0.015982052 0.006716815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.610238074156 -387.610536788051 -0.000298713894 -387.610535394345 0.000001393706 -387.610537885699 -0.000002491354 -387.610751992008 -0.000214106309 -387.610752107054 -0.000000115046 -387.610752137929 -0.000000030875 -387.610752274869 -0.000000136941 -387.610752289498 -0.000000014629 -387.610752289551 -0.000000000053 -387.610752289572 -0.000000000021 -387.610752289574 -0.000000000002 -387.610752290 12 3.854952756372e+02 -1.939280237538e+03 6.460762890398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31115116. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.18124 0.04551 -0.41624 0.51968 0.01004 -0.04220 -0.39044 -0.29980 -0.20303 0.03388 0.00327 -0.82036 -1.35520 -0.82029 -1.14391 2.85117 0.62989 -0.92799 -2.47497 -0.08607 0.30060 1.09514 1.08965 1.57770 -0.05969 -0.01155 -0.04729 0.00200 0.00746 0.01448 -0.04359 -0.01765 0.00406 -0.04383 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17440 0.81402 0.72454 0.57463 0.84978 0.84193 0.90154 0.00035 0.04940 0.07836 1.17436 0.81406 0.72344 0.59084 0.84820 0.85521 0.90356 0.01806 0.07677 0.16437 1.17439 0.81409 0.72317 0.64111 0.84463 0.89887 0.85250 0.06930 0.18962 0.08059 1.17440 0.81409 0.72429 0.63371 0.83342 0.91566 0.84094 0.06534 0.21588 0.03769 1.17441 0.81409 0.73032 0.64896 0.92423 0.80990 0.88534 0.31836 0.07671 0.14507 1.17430 0.81418 0.72250 0.68087 0.85659 0.89036 0.90965 0.12998 0.15768 0.22936 1.17447 0.81411 0.75260 0.52140 0.78475 0.92483 0.86100 0.20712 0.05333 0.12781 1.17451 0.81403 0.75408 0.53352 0.78113 0.91260 0.86622 0.21047 0.03472 0.16256 1.17449 0.81408 0.75622 0.52883 0.87951 0.93606 0.74947 0.06102 0.14304 0.24241 1.17452 0.81418 0.75672 0.50563 0.92247 0.87275 0.76072 0.14145 0.00173 0.24821 0.51488 0.27739 0.51150 0.25688 0.51763 0.24489 0.51737 0.24665 0.51509 0.23516 0.51712 0.26104 0.51438 0.26939 0.50780 0.26987 0.51393 0.25214 0.51306 0.24598 0.51378 0.24860 0.51425 0.25810 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 C C C C C C C C C C H H H H H H H H H H H H -0.008939 -0.168873 -0.288257 -0.255418 -0.527400 -0.565472 -0.221414 -0.243834 -0.285138 -0.198378 0.207725 0.231617 0.237490 0.235976 0.249759 0.221837 0.216228 0.222332 0.233929 0.240959 0.237620 0.227651 0.00000 2.51989913e-02 4.35246633e-02 -2.64451465e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0640 0.1106 -0.0672 0.1444 -60.8355 -57.2004 -59.9826 0.4961 0.5402 0.2608 -1.4960 2.1391 -0.6431 0.4961 0.5402 0.2608 13.9994 -4.7178 -4.4520 -0.3626 0.3059 -3.4509 -6.9166 0.9509 -1.7520 -0.3564 -1042.3338 -378.9184 -265.2199 -2.5458 5.6889 -12.8826 0.3520 11.2093 0.5545 -227.6448 -222.2707 -109.1461 -0.6395 8.2145 2.9027 0 -387.6107523 6.027E-9 1.213E-4 -1.1122113,1.5903725,-0.4781612,0.3688066,0.4015928,0.1939058 C01 [X(C10H12)] 0.025199 0.0435247 -0.0264451 @ 0.000139527 0.000094854 0.000061876 0.000318373 -0.000117918 0.000134825 -0.000126928 0.000088105 -0.000143454 -0.000385764 -0.000037121 -0.000126114 0.000102454 -0.000004803 -0.000058696 -0.000088384 -0.000255185 -0.000213312 -0.000032844 -0.000072530 0.000057635 0.000207717 0.000067078 -0.000305451 -0.000026351 0.000243851 0.000007809 -0.000027944 -0.000031827 0.000132729 0.000051950 -0.000045155 0.000109110 -0.000060502 -0.000063560 -0.000100002 0.000101871 -0.000053992 -0.000015176 0.000133719 0.000053115 0.000017177 0.000047862 -0.000032411 0.000073948 -0.000135164 -0.000030728 0.000060567 -0.000040829 -0.000007552 0.000019638 0.000037507 0.000155284 0.000055507 0.000017171 -0.000158035 0.000118232 -0.000013734 0.000062447 0.000124640 -0.000061584 0.000080275 -0.000045764 -0.000158123 0.000065808 0.000034277 120.107 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000180585 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5707.inp" -scrdir="/scratch/" chk=000180585-Freq.chk nprocshared=4 mem=3GB #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 000180585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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| 0.000382 0.000133 0.004089 0.001403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.570298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.0978835318 124 288 124 36 36 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 22 22 22 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 0 120.107 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556142 0.000000 1.576986 2.446717 0.000000 2.445159 1.594335 2.312864 0.000000 2.327377 2.487519 1.585879 1.569898 0.000000 1.551082 2.396513 2.930275 3.763352 3.877695 0.000000 2.587842 2.770672 1.537987 2.354414 2.371279 3.671689 0.000000 2.989485 2.414542 2.355012 1.550400 2.352068 4.136860 1.367405 0.000000 2.356032 1.531297 3.717238 2.921343 3.699000 2.422733 4.256209 3.913701 0.000000 2.340858 2.334859 3.906414 3.881938 4.340420 1.553749 4.599529 4.631982 1.372024 0.000000 1.110294 2.145275 2.120925 2.835629 2.360352 2.089489 3.440752 3.754401 2.498857 2.497316 0.000000 2.172127 1.113156 2.880483 2.154630 3.249705 2.575594 2.666025 2.275314 2.084559 2.656178 3.050484 0.000000 2.279202 3.468336 1.101116 3.362814 2.297078 3.375543 2.251074 3.319224 4.590938 4.556056 2.564739 3.895036 0.000000 3.417993 2.320930 3.370112 1.099893 2.295200 4.656925 3.338129 2.266982 3.290530 4.479590 3.627906 2.847176 4.376646 0.000000 3.358408 3.473650 2.250727 2.226591 1.102847 4.902572 2.648992 2.602710 4.749698 5.434639 3.408930 4.099823 2.694013 2.691813 0.000000 2.532647 2.838812 2.265197 2.263855 1.104529 3.985348 3.388638 3.381941 3.654266 4.253591 2.050469 3.819943 2.731876 2.740517 1.805986 0.000000 2.252308 3.405053 3.432917 4.659661 4.475508 1.104503 4.380036 5.041453 3.313527 2.229451 2.436928 3.668532 3.547364 5.574878 5.462000 4.431924 0.000000 2.224908 2.767257 3.284000 4.099960 4.420555 1.111513 3.582934 4.094676 2.980716 2.202126 3.055706 2.469902 3.753685 5.021467 5.360449 4.755526 1.795020 0.000000 3.383613 3.704944 2.341332 3.423390 3.392936 4.189879 1.093841 2.205870 5.126892 5.298659 4.298181 3.383782 2.682311 4.367659 3.522717 4.390690 4.790368 3.869109 0.000000 3.969351 3.160157 3.424763 2.351618 3.371350 4.950892 2.209801 1.094222 4.538132 5.332062 4.776925 2.743056 4.348593 2.695681 3.468554 4.382717 5.916178 4.742846 2.689676 0.000000 3.396784 2.353696 4.659297 3.430913 4.368214 3.481335 5.117204 4.546015 1.094221 2.199653 3.399659 2.824858 5.570780 3.456794 5.351047 4.234545 4.316473 3.989334 6.026714 5.025875 0.000000 3.378224 3.398926 4.951654 4.940482 5.389687 2.336681 5.666128 5.706424 2.197381 1.095634 3.396530 3.639113 5.517451 5.459045 6.489949 5.203301 2.652389 2.855384 6.312241 6.359884 2.649102 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s4s7;s2;s6s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7702049 1.2121539 1.0827227 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= 3570 NPrTT= 18012 LenC2= 3511 LenP2D= 12993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.441361455626 -387.491049323354 -0.049687867728 -387.607597363552 -0.116548040198 -387.608194118021 -0.000596754468 -387.610275712014 -0.002081593993 -387.610532071205 -0.000256359191 -387.610543368323 -0.000011297118 -387.610734996546 -0.000191628223 -387.610734889075 0.000000107472 -387.610735160457 -0.000000271383 -387.610735280788 -0.000000120331 -387.610735287316 -0.000000006528 -387.610735287375 -0.000000000059 -387.610735287412 -0.000000000037 -387.610735287426 -0.000000000014 -387.610735287 15 3.854953078669e+02 -1.939280160255e+03 6.460762335687e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31115324. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31118082. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 1.55D+02 6.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 4.17D+01 1.63D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 1.36D-01 4.34D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 2.30D-05 4.06D-04. 34 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 2.61D-09 5.26D-06. 3 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 1.03D-13 2.75D-08. 2 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 1.60D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.486 3.798 97.602 2.391 -0.785 77.291 166.845 18.703 201.035 6.206 0.470 132.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684S 2017-09-20T15:22:47.000+02:00 -9.90662 -9.90590 -9.89650 -9.89540 -9.89505 -9.89481 -9.89460 -9.89429 -9.89361 -9.89099 -0.80569 -0.74720 -0.65308 -0.64185 -0.60924 -0.60176 -0.50475 -0.50194 -0.47276 -0.45846 -0.44464 -0.43307 -0.39223 -0.37748 -0.34797 -0.33852 -0.32275 -0.31875 -0.31150 -0.29725 -0.29153 -0.28534 -0.25922 -0.24837 -0.20878 -0.19399 -0.02473 -0.01659 0.07850 0.09650 0.10297 0.11510 0.12566 0.12813 0.13230 0.14005 0.14512 0.14644 0.15721 0.16849 0.18090 0.18540 0.19445 0.20088 0.20631 0.21392 0.23969 0.24631 0.25177 0.27345 0.27444 0.29008 0.29897 0.30856 0.31444 0.32987 0.33769 0.35395 0.36125 0.36662 0.38821 0.39281 0.39978 0.41399 0.42307 0.42910 0.44395 0.45702 0.46992 0.47651 0.51175 0.53585 0.53699 0.55814 0.56122 0.58307 0.60379 0.62714 0.66481 0.68261 0.70171 0.72116 0.77690 0.90986 0.91716 0.94806 0.95753 0.96726 1.02098 1.03855 1.06527 1.09251 1.11406 1.14352 1.16289 1.17093 1.19836 1.22570 1.26142 1.26546 1.33038 1.33614 1.43933 1.47308 22.41369 22.50261 22.56504 22.61248 22.61683 22.62788 22.66638 22.68115 22.70281 22.72126 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 C C C C C C C C C C H H H H H H H H H H H H -0.008984 -0.168942 -0.288198 -0.255401 -0.527409 -0.565455 -0.221427 -0.243854 -0.285091 -0.198384 0.207739 0.231639 0.237480 0.235978 0.249757 0.221832 0.216226 0.222330 0.233934 0.240960 0.237614 0.227655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.198755 0.062696 -0.050718 -0.019423 -0.055819 -0.126899 0.012507 -0.002894 -0.047477 0.029271 0.00000 2.62980850e-02 4.29722097e-02 -2.63169134e-02 1.07486453e+02 3.79813531e+00 9.76015533e+01 2.39136447e+00 -7.85142259e-01 7.72912242e+01 -29.1709 -26.1922 -0.0004 -0.0002 0.0007 19.4356 195.6830 205.8952 338.8192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 195.6779 205.8693 338.8029 399.9754 425.0067 441.8294 519.4715 535.2465 636.0166 644.1522 712.4196 733.5974 771.1207 797.4217 824.3178 859.3272 883.1893 893.1325 914.9648 919.9593 924.4569 939.2141 957.4536 980.5568 1000.6016 1059.9974 1070.6932 1076.6263 1083.3767 1105.3596 1115.0957 1124.5546 1153.1049 1171.2345 1200.4771 1210.5125 1236.3246 1249.1140 1258.5227 1290.8173 1304.3079 1316.0268 1385.0200 1423.5484 1455.2407 1488.8751 1553.6825 1568.8949 2910.3596 2953.1853 2966.8386 3015.1824 3049.7531 3074.3124 3088.2897 3091.7487 3136.8115 3148.3755 3171.0572 3181.5404 2.8394 2.9606 3.2187 2.9768 2.1810 2.8136 3.1580 2.0568 2.4385 2.3886 1.6009 2.2454 4.8640 3.3124 2.5759 2.6601 2.2807 2.3403 1.6941 1.6006 1.7044 2.3670 2.1274 1.8607 1.5365 1.5919 1.1590 1.8763 1.2562 1.2778 1.4161 2.4144 2.1976 1.3612 1.4376 1.5202 1.5308 1.4874 1.5006 1.5629 1.6971 1.5980 1.1149 1.1286 1.1116 1.0988 5.8405 5.7091 1.0796 1.0697 1.0782 1.0601 1.0968 1.0889 1.0941 1.1032 1.0871 1.0871 1.1059 1.1090 0.0641 0.0739 0.2177 0.2806 0.2321 0.3236 0.5021 0.3472 0.5812 0.5840 0.4787 0.7120 1.7041 1.2410 1.0313 1.1573 1.0482 1.0999 0.8356 0.7981 0.8582 1.2302 1.1491 1.0541 0.9064 1.0539 0.7828 1.2814 0.8687 0.9198 1.0374 1.7990 1.7216 1.1002 1.2207 1.3125 1.3786 1.3673 1.4004 1.5343 1.7010 1.6307 1.2601 1.3476 1.3869 1.4351 8.3067 8.2795 5.3879 5.4968 5.5914 5.6784 6.0105 6.0638 6.1483 6.2131 6.3023 6.3487 6.5518 6.6137 0.0726 0.5736 1.8109 4.1325 4.7490 0.8386 2.3165 6.5667 12.0325 10.6752 68.4343 30.2852 1.9262 20.4805 3.2292 4.9163 11.6295 2.2040 3.4381 0.1377 1.1339 3.0649 0.9734 4.4542 4.2838 2.9910 2.5921 0.5290 2.8088 0.6395 1.9948 1.4569 0.4157 10.0824 0.7285 6.6326 2.8551 3.3720 1.9253 9.5938 0.5931 6.2379 3.1665 1.4427 7.4077 8.7729 3.2394 2.9396 20.0121 17.3873 40.8103 49.2463 39.1977 53.2411 27.2520 41.9663 7.6647 7.6761 42.8642 21.8470 6 6 6 6 6 6 6 6 6 6 1 1 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