Gaussian 09 GINC-KIMIK2027 CBGUSER 000258316 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:14,16,15,11,13,12,17,8,4,5,6,7,10,9,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1/rA:36NNN1CCCCCC3C3CC3C3CC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s9;s8;s9;s10;s10;s12;s13s15;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11691.inp" -scrdir="/scratch/" chk=000258316.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258316 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 4 5 8 6 7 9 17 6 18 19 7 20 21 22 23 24 25 11 26 27 10 12 13 14 17 28 29 15 30 16 31 32 33 34 16 35 36 1.5008 1.5007 1.4973 1.4989 1.5017 1.4573 1.1558 1.542 1.1103 1.1125 1.5418 1.112 1.1113 1.1113 1.1123 1.1122 1.111 1.5445 1.1111 1.1126 1.4165 1.4047 1.4029 1.4936 1.4511 1.1181 1.1146 1.3963 1.0886 1.3969 1.0891 1.0967 1.0984 1.103 1.3969 1.0881 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 6 6 7 1 1 1 6 6 18 1 1 1 7 7 20 2 2 2 4 4 22 2 2 2 5 5 24 1 1 1 11 11 26 2 2 10 9 9 13 8 8 8 17 17 28 9 9 15 10 10 16 10 10 10 32 32 33 12 12 16 13 13 15 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 5 8 8 7 9 9 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 10 12 12 13 14 14 17 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 109.8772 111.2279 111.15 110.1403 113.5748 111.2794 109.2124 108.5133 112.799 109.2554 109.6145 107.3763 109.3758 112.7829 108.3236 109.6066 109.0567 107.6141 108.5318 108.2151 113.1624 109.7179 109.5733 107.5969 109.048 112.3964 108.4203 109.9015 109.636 107.3905 107.3388 113.6987 110.0952 110.2264 109.116 106.3181 117.3756 122.6804 119.9259 118.7498 121.7389 119.5105 111.1979 109.3947 110.4998 110.4166 110.2411 104.9098 120.3813 120.1622 119.4561 121.0076 119.4746 119.5175 112.3845 110.9696 111.4397 107.6688 107.2098 106.9021 119.9535 119.889 120.1572 119.9793 119.9059 120.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 3 3 17 17 11 11 27 27 -1 -2 180.1041 estimate D2E/DX2|estimate D2E/DX2 180.0789 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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 26 26 26 27 27 27 2 2 12 12 2 2 10 10 9 9 14 14 9 9 9 13 13 13 9 9 30 30 10 10 31 31 12 12 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 18 19 6 18 19 7 20 21 7 20 21 11 26 27 11 26 27 4 22 23 4 22 23 5 24 25 5 24 25 10 12 10 12 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 17 28 29 17 28 29 17 28 29 13 14 13 14 15 30 15 30 16 31 16 31 32 33 34 32 33 34 16 35 16 35 15 36 15 36 13 36 13 36 -60.586 -179.5972 61.5612 175.9073 56.8962 -61.9454 59.8202 -62.4231 178.5749 -176.6276 61.129 -57.873 -88.1936 33.9868 153.1516 149.0292 -88.7905 30.3744 -60.9865 -179.9939 60.8653 173.4371 54.4296 -64.7111 60.4387 -61.6875 179.7594 -172.6915 65.1824 -53.3707 -142.693 35.7591 92.3395 -89.2085 60.5478 178.6053 -63.4721 179.0968 -62.8458 55.0769 -63.4956 54.5619 172.4846 -59.1718 64.448 -177.7343 64.9551 -171.4251 -53.6074 -177.4702 -53.8505 63.9673 -176.1899 -53.9676 61.0467 59.4934 -178.2842 -63.2699 -56.9052 65.3172 -179.6685 178.2441 -2.0912 -0.2526 179.4122 -177.8306 2.3748 0.5833 -179.2112 -0.1592 -179.9444 -179.8316 0.3832 150.4964 -88.8814 30.1316 -29.8413 90.7809 -150.2061 -0.4995 179.71 179.2965 -0.494 0.245 -179.7567 -179.97 0.0284 0.0858 -179.9125 179.8758 -0.1225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8763 LenP2D= 28639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00450 0.00501 0.00669 0.00722 0.00842 0.00963 0.01185 0.01583 0.01687 0.01789 0.02053 0.02085 0.02090 0.02125 0.02128 0.02134 0.02484 0.02708 0.04039 0.04430 0.04501 0.04626 0.04718 0.05325 0.05482 0.05579 0.05743 0.06023 0.06068 0.06122 0.07162 0.07228 0.07653 0.07880 0.08620 0.08721 0.08805 0.08871 0.08919 0.08935 0.09632 0.12557 0.12609 0.14469 0.15562 0.15821 0.15986 0.15998 0.15999 0.16001 0.16004 0.16062 0.16300 0.16348 0.17687 0.19271 0.20962 0.21916 0.22468 0.22581 0.23241 0.24213 0.25186 0.27128 0.28131 0.28320 0.29226 0.29936 0.30906 0.31719 0.31811 0.32162 0.32223 0.32288 0.32338 0.32358 0.32384 0.32385 0.32441 0.32465 0.32528 0.32563 0.32813 0.33255 0.33383 0.33854 0.34039 0.34479 0.34912 0.35022 0.35039 0.35099 0.36573 0.38484 0.41588 0.43278 0.45474 0.45601 0.45910 0.46998 1.21410 RFO step: Lambda=-6.45368683D-07. 1 2 3 0.00224100 0.00000286 0.00000000 0.00000219 0.00000129 0.00000129 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.80649 2.80804 2.79141 2.79223 2.80714 2.71065 2.25528 2.90969 2.08917 2.11451 2.90523 2.11478 2.08982 2.08664 2.10996 2.10746 2.07978 2.94181 2.11139 2.08806 2.71201 2.69101 2.67571 2.87016 2.78104 2.08874 2.08979 2.66564 2.06908 2.67093 2.07386 2.08631 2.09452 2.08809 2.66796 2.07128 2.06990 1.92499 1.97991 1.97005 1.93363 2.06378 2.05509 1.93312 1.91035 1.93990 1.89614 1.89916 1.88400 1.92172 1.94936 1.89676 1.89738 1.90852 1.88954 1.91509 1.90265 1.95482 1.90651 1.89212 1.89205 1.92664 1.92464 1.91603 1.89945 1.91484 1.88162 1.93400 1.96789 1.89232 1.90748 1.89083 1.86865 2.09308 2.11011 2.07911 2.06735 2.12674 2.08764 1.95995 1.89589 1.92826 1.91423 1.89463 1.86871 2.11561 2.08849 2.07892 2.13190 2.06638 2.08450 1.92815 1.96669 1.92829 1.86492 1.89687 1.87623 2.09278 2.08959 2.10076 2.07901 2.09902 2.10501 3.12596 3.13703 -1.01056 -3.10083 1.10291 3.04316 0.95289 -1.12655 1.00309 -1.10669 3.09310 -3.04521 1.12819 -0.95520 -1.36445 0.77990 2.84578 2.71288 -1.42596 0.63992 -1.00970 -3.09689 1.09252 2.82499 0.73780 -1.35598 1.01570 -1.08375 3.12875 -2.81516 1.36858 -0.70211 -2.72483 0.37117 1.15764 -2.02954 1.00900 3.09383 -1.13085 3.10776 -1.09060 0.96791 -1.12838 0.95645 3.01495 -1.00444 1.11007 -3.11819 1.13624 -3.03244 -0.97751 -3.08729 -0.97279 1.08214 -3.11157 -0.99127 1.05363 0.99265 3.11295 -1.12533 -1.03771 1.08259 3.12750 3.13211 0.04861 0.03530 -3.04820 -3.11837 0.04259 -0.02201 3.13895 -0.02032 -3.13111 3.06452 -0.04627 2.61289 -1.58575 0.51331 -0.46996 1.61459 -2.56953 -0.00763 -3.13795 3.11470 -0.01562 -0.00905 -3.13258 3.10143 -0.02210 0.02312 -3.13660 -3.12982 -0.00635 0.00003 0.00018 0.00017 -0.00003 -0.00010 0.00005 0.00027 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00006 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00005 0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00006 0.00005 -0.00008 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00008 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00004 -0.00007 0.00003 -0.00001 -0.00007 0.00008 0.00007 -0.00008 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00005 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00012 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00006 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00011 -0.00014 -0.00012 0.00000 0.00018 0.00027 -0.00003 0.00002 0.00001 0.00000 0.00005 0.00003 0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00009 -0.00002 0.00002 0.00001 -0.00010 -0.00008 0.00002 0.00013 0.00000 0.00002 -0.00001 -0.00007 -0.00006 -0.00003 -0.00008 -0.00002 -0.00005 -0.00010 -0.00004 -0.00002 0.00018 0.00012 0.00038 -0.00021 -0.00018 -0.00045 -0.00014 -0.00009 0.00010 0.00014 0.00005 -0.00006 0.00014 0.00012 0.00000 -0.00009 -0.00009 -0.00009 -0.00004 -0.00005 0.00001 0.00015 -0.00010 0.00003 -0.00007 -0.00001 0.00002 0.00016 -0.00014 0.00004 -0.00005 0.00007 0.00021 -0.00016 0.00004 -0.00010 -0.00008 -0.00003 0.00008 -0.00009 0.00005 0.00002 0.00006 0.00003 -0.00008 -0.00008 -0.00002 0.00009 -0.00004 0.00002 0.00002 0.00001 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-0.00058 0.00093 0.00024 -0.00025 -0.00094 0.00039 0.00025 0.00082 0.00068 0.00140 0.00134 0.00062 0.00095 0.00088 0.00016 0.00036 0.00025 0.00104 0.00093 -0.00028 0.00010 -0.00015 0.00023 -0.00009 -0.00048 0.00002 -0.00036 2.80668 2.80859 2.79197 2.79223 2.80690 2.71111 2.25547 2.90960 2.08912 2.11458 2.90531 2.11481 2.08969 2.08657 2.11001 2.10755 2.07977 2.94171 2.11133 2.08798 2.71185 2.69093 2.67569 2.87003 2.78092 2.08873 2.08983 2.66554 2.06910 2.67078 2.07385 2.08626 2.09452 2.08810 2.66795 2.07126 2.06989 1.92488 1.97943 1.96991 1.93376 2.06341 2.05495 1.93292 1.90997 1.93972 1.89643 1.89939 1.88427 1.92190 1.94909 1.89638 1.89753 1.90863 1.88976 1.91494 1.90247 1.95488 1.90694 1.89187 1.89216 1.92674 1.92478 1.91577 1.89943 1.91496 1.88154 1.93372 1.96754 1.89258 1.90740 1.89109 1.86890 2.09310 2.10995 2.07920 2.06733 2.12650 2.08792 1.96018 1.89550 1.92824 1.91427 1.89452 1.86897 2.11560 2.08837 2.07907 2.13180 2.06637 2.08461 1.92846 1.96619 1.92810 1.86495 1.89743 1.87604 2.09266 2.08972 2.10076 2.07918 2.09897 2.10489 3.12473 3.13713 -1.01083 -3.10109 1.10267 3.04356 0.95330 -1.12613 1.00269 -1.10723 3.09270 -3.04646 1.12681 -0.95645 -1.36160 0.78218 2.84832 2.71640 -1.42301 0.64314 -1.01020 -3.09771 1.09164 2.82501 0.73750 -1.35634 1.01546 -1.08412 3.12855 -2.81603 1.36758 -0.70293 -2.72382 0.37100 1.15912 -2.02925 1.00974 3.09451 -1.12994 3.10809 -1.09032 0.96841 -1.12744 0.95733 3.01607 -1.00373 1.11099 -3.11730 1.13682 -3.03164 -0.97675 -3.08629 -0.97157 1.08332 -3.11173 -0.99150 1.05347 0.99319 3.11342 -1.12479 -1.03757 1.08266 3.12763 3.13082 0.04686 0.03518 -3.04878 -3.11743 0.04283 -0.02225 3.13801 -0.01993 -3.13086 3.06534 -0.04559 2.61429 -1.58442 0.51393 -0.46901 1.61547 -2.56937 -0.00728 -3.13770 3.11574 -0.01468 -0.00933 -3.13248 3.10128 -0.02187 0.02303 -3.13707 -3.12980 -0.00672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000039 0.009413 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079017e-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 R37 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 4 5 8 6 7 9 17 6 18 19 7 20 21 22 23 24 25 11 26 27 10 12 13 14 17 28 29 15 30 16 31 32 33 34 16 35 36 1.4851 1.486 1.4772 1.4776 1.4855 1.4344 1.1934 1.5397 1.1055 1.1189 1.5374 1.1191 1.1059 1.1042 1.1165 1.1152 1.1006 1.5567 1.1173 1.105 1.4351 1.424 1.4159 1.5188 1.4717 1.1053 1.1059 1.4106 1.0949 1.4134 1.0974 1.104 1.1084 1.105 1.4118 1.0961 1.0953 -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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 6 6 7 1 1 1 6 6 18 1 1 1 7 7 20 2 2 2 4 4 22 2 2 2 5 5 24 1 1 1 11 11 26 2 2 10 9 9 13 8 8 8 17 17 28 9 9 15 10 10 16 10 10 10 32 32 33 12 12 16 13 13 15 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 5 8 8 7 9 9 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 10 12 12 13 14 14 17 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 110.2936 113.4405 112.8753 110.789 118.2458 117.7478 110.7596 109.4548 111.1481 108.641 108.814 107.9451 110.1066 111.6901 108.6762 108.7119 109.35 108.2624 109.7268 109.014 112.0029 109.2348 108.4103 108.4065 110.3882 110.2736 109.7804 108.8305 109.7123 107.8089 110.8098 112.7515 108.4222 109.2907 108.3365 107.0656 119.9249 120.9002 119.1242 118.4507 121.8535 119.6128 112.2966 108.6268 110.4811 109.6773 108.5543 107.0692 121.2157 119.6618 119.1134 122.1486 118.3949 119.4332 110.4747 112.6828 110.4829 106.8518 108.6826 107.5003 119.9076 119.7245 120.3646 119.1185 120.2649 120.6084 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 3 17 11 27 -1 179.1041 -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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 26 26 26 27 27 27 2 2 12 12 2 2 10 10 9 9 14 14 9 9 9 13 13 13 9 9 30 30 10 10 31 31 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 18 19 6 18 19 7 20 21 7 20 21 11 26 27 11 26 27 4 22 23 4 22 23 5 24 25 5 24 25 10 12 10 12 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 17 28 29 17 28 29 17 28 29 13 14 13 14 15 30 15 30 16 31 16 31 32 33 34 32 33 34 16 35 16 35 15 36 15 36 13 36 13 -57.9008 -177.6645 63.192 174.3604 54.5967 -64.5468 57.4731 -63.4088 177.2217 -174.4775 64.6406 -54.7289 -78.1771 44.685 163.051 155.4366 -81.7013 36.6647 -57.8515 -177.4385 62.597 161.8598 42.2729 -77.6917 58.1954 -62.0941 179.2642 -161.2969 78.4136 -40.2281 -156.1212 21.2665 66.328 -116.2843 57.8116 177.2633 -64.793 178.0617 -62.4865 55.4572 -64.6513 54.8005 172.7442 -57.5499 63.6021 -178.6592 65.1019 -173.7461 -56.0074 -176.889 -55.7369 62.0018 -178.2799 -56.7957 60.3687 56.8749 178.3591 -64.4765 -59.4562 62.0279 179.1924 179.4567 2.7849 2.0226 -174.6492 -178.6692 2.4402 -1.2609 179.8485 -1.1643 -179.3994 175.584 -2.6511 149.7074 -90.857 29.4107 -26.9266 92.509 -147.2233 -0.4374 -179.7912 178.4592 -0.8947 -0.5185 -179.4838 177.6988 -1.2664 1.3247 -179.7137 -179.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15952 0.83074 0.83870 0.78318 0.88295 1.12201 0.96937 0.06927 0.31788 0.11949 1.15943 0.83072 0.82685 0.83772 0.90267 1.13356 0.96538 0.08387 0.31543 0.14674 1.16034 0.82968 0.94652 0.72102 1.07951 0.83856 0.83256 0.15576 0.21465 0.21105 1.17434 0.81412 0.73097 0.64794 0.88088 0.93438 0.81098 0.08390 0.19816 0.10468 1.17435 0.81415 0.73272 0.63293 0.86243 0.86258 0.89920 0.08994 0.15514 0.16905 1.17434 0.81414 0.73135 0.64525 0.85753 0.86378 0.90541 0.07682 0.14777 0.17136 1.17435 0.81409 0.73046 0.65684 0.87817 0.93904 0.80583 0.09028 0.18854 0.10588 1.17436 0.81421 0.73510 0.63482 0.78908 0.87526 0.95614 0.02477 0.10602 0.22603 1.17438 0.81387 0.76003 0.36865 0.83163 0.93534 0.80883 -0.13118 -0.03621 0.20656 1.17438 0.81387 0.75813 0.38645 0.92430 0.90790 0.76086 -0.15051 -0.09019 0.20170 1.17424 0.81420 0.72901 0.63097 0.83048 0.91020 0.95407 0.06490 0.11423 0.21674 1.17433 0.81402 0.75177 0.50791 0.93542 0.93060 0.77507 0.05172 0.12602 0.25454 1.17437 0.81402 0.75280 0.53410 0.92716 0.93325 0.76850 0.09160 0.13507 0.25157 1.17415 0.81429 0.72323 0.71893 0.94610 0.88166 0.92411 0.25642 0.16440 0.23016 1.17437 0.81410 0.75276 0.52836 0.92100 0.93976 0.76592 -0.00339 0.12503 0.24608 1.17438 0.81413 0.75477 0.51756 0.94213 0.91954 0.76374 0.14007 -0.02179 0.24153 1.17460 0.81375 0.78323 0.31646 0.95534 0.79946 0.78924 0.12507 0.20287 0.21272 0.51547 0.28701 0.51148 0.28302 0.51214 0.28908 0.51362 0.27471 0.51148 0.26534 0.51336 0.29787 0.51145 0.27719 0.51315 0.27402 0.51304 0.27160 0.51198 0.25841 0.49688 0.23730 0.50277 0.24745 0.51950 0.24977 0.52013 0.24127 0.51384 0.26269 0.51208 0.26083 0.50520 0.23970 0.51988 0.25192 0.51986 0.25064 3.8453 0.0064 0.0659 3.8459 -144.1201 -95.4318 -101.5907 -0.4816 1.7843 -1.9219 -30.4059 18.2824 12.1235 -0.4816 1.7843 -1.9219 448.5249 7.4215 -2.2639 10.2188 -6.0441 -9.0147 -17.7624 -2.5948 -0.2681 4.9934 -10525.6184 -803.6168 -359.1278 203.4948 141.0494 147.7539 30.1575 91.6838 17.6661 -1300.2060 -1361.1853 -197.6765 16.5246 32.3651 36.7290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:14,16,15,11,13,12,17,8,4,5,6,7,10,9,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1/rA:36NNN1CCCCCC3C3CC3C3CC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s9;s8;s9;s10;s10;s12;s13s15;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895475 0.000000 4.929913 7.781980 0.000000 1.485128 2.467775 5.605605 0.000000 1.485953 2.482216 5.966246 2.438126 0.000000 2.489466 1.477587 7.028736 1.539740 2.892444 0.000000 2.478358 1.485475 7.314496 2.874114 1.537382 2.438847 0.000000 1.477153 4.302266 3.552422 2.476475 2.469115 3.827500 3.814327 0.000000 4.317882 1.434414 9.205985 3.786821 3.792622 2.499381 2.499656 5.736141 0.000000 5.254740 2.484159 10.120157 4.858953 4.401137 3.784507 3.168444 6.583010 1.435132 0.000000 2.497860 5.289745 2.665017 3.167211 3.796937 4.458754 4.919678 1.556737 6.683135 7.717655 0.000000 5.122814 2.486632 9.883523 4.415923 4.890122 2.903639 3.578869 6.570599 1.424019 2.465106 7.269505 0.000000 6.610118 3.764648 11.497064 6.135201 5.791369 4.919803 4.479423 7.969218 2.449608 1.415924 9.049715 2.803102 0.000000 5.188812 2.953281 9.827723 5.017772 4.071622 4.357582 3.215151 6.317473 2.582074 1.518823 7.653242 3.871824 2.537120 0.000000 6.514673 3.781676 11.293426 5.800576 6.176856 4.298317 4.790831 7.963997 2.469753 2.854080 8.679512 1.410594 2.435771 4.369940 0.000000 7.162503 4.286844 12.043660 6.548078 6.561937 5.146480 5.161036 8.588504 2.852568 2.476354 9.489936 2.443146 1.413394 3.852826 1.411823 0.000000 3.806322 6.652663 1.193440 4.483879 4.941007 5.868720 6.219405 2.515478 8.067888 9.030280 1.471662 8.710514 10.391681 8.826496 10.120986 10.896042 0.000000 2.126388 3.415430 5.206925 1.105543 3.397526 2.163615 3.866275 2.691597 4.625285 5.802060 2.815504 5.004578 7.005631 6.073129 6.372817 7.267793 4.094050 0.000000 2.157946 2.748048 5.837123 1.118949 2.738567 2.175799 3.305064 2.800500 3.977177 4.819793 3.717603 4.766989 6.108395 4.762498 6.070351 6.657293 4.824775 1.799043 0.000000 2.165550 2.765237 6.207027 2.748703 1.119092 3.329392 2.172510 2.800143 3.984708 4.332048 4.299854 5.233779 5.743643 3.690305 6.450656 6.671843 5.279327 3.763192 2.573843 0.000000 2.117421 3.433911 5.851546 3.391150 1.105885 3.879466 2.170987 2.670570 4.635565 5.135219 3.929273 5.718027 6.483926 4.696169 6.960032 7.292997 4.912306 4.224146 3.751048 1.803051 0.000000 3.436890 2.113206 7.655814 2.170316 3.878526 1.104201 3.392109 4.636332 2.658100 3.905866 5.169864 2.751653 4.862812 4.631118 4.015001 4.929621 6.525711 2.503749 2.462333 4.122001 4.916219 0.000000 2.765525 2.160124 7.095322 2.168727 3.323999 1.116544 2.747468 4.100852 2.956352 4.349138 4.440424 2.992635 5.363124 5.091162 4.363568 5.390420 5.905290 2.450408 3.089880 4.033184 4.116966 1.801254 0.000000 2.747876 2.144389 7.394831 3.288673 2.171184 2.718892 1.115218 4.086427 2.936449 3.781586 4.923728 3.661200 4.926790 4.092389 4.854602 5.389082 6.271966 4.087415 3.996702 3.090799 2.467258 3.731276 2.552570 0.000000 3.429995 2.127070 8.114586 3.869221 2.171686 3.393731 1.100573 4.628322 2.656323 2.805782 5.853383 3.881603 4.059843 2.565868 4.874305 4.948836 7.072699 4.908295 4.112985 2.472058 2.514540 4.222077 3.752528 1.790459 0.000000 2.169536 4.610691 3.592713 2.678066 2.951849 4.161612 4.335010 1.117299 6.021007 6.759931 2.195679 6.927074 8.153295 6.361181 8.293310 8.844247 2.751002 2.883731 2.548631 2.856761 3.311082 4.790908 4.666484 4.828015 5.067283 0.000000 2.105825 4.798683 3.601485 3.395700 2.539662 4.589648 3.989624 1.104955 6.203646 6.914664 2.174086 7.140934 8.312754 6.495892 8.505649 9.030363 2.750905 3.746543 3.686480 2.874758 2.275317 5.497073 4.811858 4.214301 4.626837 1.787145 0.000000 2.710483 5.380683 3.212611 3.562710 3.921910 4.580567 4.859111 2.178146 6.714562 7.805367 1.105311 7.204377 9.094190 7.850881 8.596504 9.459020 2.117299 3.255130 4.339685 4.659150 3.891215 5.393372 4.309356 4.617346 5.798198 3.100121 2.502483 0.000000 2.767422 5.221871 3.198240 2.888221 4.221452 4.145436 5.157848 2.202522 6.552526 7.684399 1.105869 6.987188 8.961828 7.766708 8.381950 9.285771 2.103441 2.185722 3.444987 4.680981 4.595607 4.664326 4.124396 5.182992 6.173245 2.567656 3.097784 1.778266 0.000000 4.877417 2.717297 9.416413 4.097775 4.949745 2.570201 3.778831 6.295072 2.184002 3.458515 6.774599 1.094911 3.897908 4.759892 2.165988 3.429459 8.231710 4.477194 4.629792 5.439061 5.777525 2.375082 2.350520 3.665126 4.336963 6.722862 6.950494 6.650752 6.397212 0.000000 7.403189 4.644606 12.244570 6.997306 6.451301 5.884151 5.219254 8.702545 3.439864 2.164974 9.876161 3.900298 1.097441 2.712157 3.429090 2.174057 11.171947 7.917585 6.869971 6.280863 7.075187 5.842623 6.387721 5.736621 4.625020 8.827547 8.972031 9.954159 9.842325 4.995156 0.000000 6.185599 3.958825 10.703287 5.932233 5.077925 5.296999 4.312765 7.243348 3.438219 2.167670 8.612987 4.582934 2.664400 1.104030 4.829439 4.048412 9.738603 6.966868 5.542837 4.561518 5.687132 5.426176 6.083674 5.194532 3.637191 7.177077 7.420195 8.873607 8.701776 5.547044 2.428091 0.000000 5.264798 3.357049 9.832210 5.397626 3.957218 4.821124 3.117063 6.346811 3.143038 2.198560 7.717642 4.432815 3.110005 1.108372 4.946724 4.413373 8.854906 6.485748 5.262204 3.671788 4.333131 5.297158 5.421061 3.888005 2.175517 6.500743 6.343455 7.820476 7.976197 5.277496 3.175963 1.776753 0.000000 4.451381 2.600882 8.918197 4.241722 3.412089 3.858075 2.911949 5.464128 2.729457 2.168481 6.840129 4.107244 3.393551 1.104969 4.861741 4.584938 7.950393 5.304821 3.837210 2.835602 4.148303 4.152938 4.737669 3.954969 2.512457 5.390264 5.696140 7.154379 6.943843 4.828795 3.695311 1.794820 1.784941 0.000000 7.236163 4.658383 11.887515 6.458970 7.044572 4.931066 5.674331 8.679823 3.457581 3.950101 9.250006 2.173562 3.434577 5.465590 1.096073 2.181538 10.705184 6.890188 6.803804 7.391943 7.822033 4.548640 4.830729 5.605081 5.845561 9.045997 9.272438 9.114136 8.872498 2.486828 4.341497 5.900528 6.029409 5.933809 0.000000 8.256574 5.382143 13.135851 7.627601 7.640120 6.213680 6.226834 9.683837 3.947869 3.463049 10.575637 3.439975 2.181281 4.717133 2.183530 1.095342 11.986173 8.321950 7.719774 7.732686 8.345723 5.939849 6.420756 6.419165 5.955946 9.932399 10.118826 10.529926 10.354729 4.337968 2.504843 4.732445 5.236290 5.523051 2.523611 0.000000 1.5676906 0.1726482 0.1607974 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= 198 199 201 201 201 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8745 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.859436711944 -707.928881334821 -0.069444622877 -708.043842114584 -0.114960779763 -707.532293869385 0.511548245199 -708.063811873500 -0.531518004115 -708.122044223421 -0.058232349920 -708.122930374015 -0.000886150594 -708.123017387517 -0.000087013503 -708.123025581154 -0.000008193637 -708.122910969655 0.000114611499 -708.122911290843 -0.000000321188 -708.122911163633 0.000000127210 -708.122911379251 -0.000000215618 -708.122911392066 -0.000000012815 -708.122911392848 -0.000000000782 -708.122911392944 -0.000000000096 -708.122911392940 0.000000000004 -708.122911393 17 7.047764397714e+02 -3.928811268872e+03 1.373979674446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51287642e+00 2.50967088e-03 2.59382379e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002227837 -0.018099726 -0.005054281 -0.001273960 0.016318865 0.006637928 -0.083482989 -0.019257044 0.000178646 0.000112129 0.010788227 0.005720265 0.000921581 0.008226949 0.006506792 0.000118405 -0.007863275 -0.005713139 -0.001548328 -0.012143029 -0.004354651 0.006922772 0.005284714 0.007502696 -0.008236393 -0.009808425 -0.005196551 0.001142052 -0.002261745 -0.000028715 0.008232312 0.010227517 0.001572286 -0.006233189 0.004620035 -0.000375188 0.004118379 -0.002589258 0.000546650 -0.009392038 -0.009075073 -0.005722098 0.003240502 0.009725472 0.001176360 0.011333847 0.001968012 0.000720926 0.068906773 0.021029007 -0.001631213 0.001695073 -0.001026569 0.001169867 0.000535974 -0.003398086 0.001143820 0.000740226 -0.001297376 -0.003121324 0.000631086 0.001100353 -0.002847465 -0.001114674 -0.001104300 0.003547997 -0.002587196 -0.000045390 0.002034036 -0.000479507 0.002569346 -0.001305478 -0.001912739 0.002152313 -0.002162318 0.001500763 -0.000403977 -0.002197534 0.003072407 0.003834412 -0.002327433 -0.002023473 -0.006832056 -0.004391263 -0.002689268 -0.004264562 0.002569301 -0.002892464 0.003464398 -0.000201729 0.002675152 -0.004378325 -0.000880954 0.005657130 -0.001841169 -0.000473022 -0.000972303 -0.003966807 0.005161513 -0.001520004 0.002115084 0.001347942 0.001836426 0.005033634 0.000580172 0.005193370 0.001197853 -0.000132839 0.083482989 0.011854437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.133876386864 -708.134093620329 -0.000217233465 -708.134094127962 -0.000000507633 -708.134095123239 -0.000000995277 -708.134194601297 -0.000099478057 -708.134194153933 0.000000447364 -708.134194861204 -0.000000707271 -708.134195022051 -0.000000160846 -708.134195044952 -0.000000022901 -708.134195045423 -0.000000000471 -708.134195045468 -0.000000000045 -708.134195045503 -0.000000000035 -708.134195046 12 7.043875269976e+02 -3.918023087350e+03 1.368686600302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -14.015353 -14.009795 -14.007626 -9.951330 -9.948645 -9.947024 -9.937283 -9.933444 -9.932674 -9.932558 -9.931760 -9.910597 -9.900831 -9.898852 -9.898790 -9.896912 -9.890512 -0.877487 -0.844985 -0.837070 -0.767041 -0.730672 -0.707508 -0.693944 -0.678051 -0.638230 -0.613280 -0.596406 -0.576631 -0.542887 -0.524150 -0.504193 -0.481795 -0.465948 -0.447993 -0.436108 -0.431053 -0.423299 -0.414695 -0.408945 -0.398385 -0.382521 -0.381052 -0.374896 -0.364952 -0.359747 -0.353683 -0.343130 -0.335341 -0.324247 -0.319440 -0.314194 -0.306718 -0.302422 -0.300064 -0.295688 -0.289831 -0.287183 -0.235122 -0.214823 -0.184392 -0.170164 -0.032109 -0.027172 -0.015977 -0.010687 0.057181 0.064153 0.072832 0.082558 0.084491 0.093670 0.099792 0.106537 0.114812 0.118037 0.127203 0.128209 0.129282 0.136003 0.140442 0.141888 0.154438 0.158296 0.159865 0.171452 0.172836 0.175697 0.177377 0.178653 0.188065 0.192121 0.200610 0.209464 0.214865 0.219890 0.229486 0.232492 0.239770 0.243706 0.254812 0.275215 0.278268 0.284962 0.293065 0.297430 0.313970 0.317476 0.322928 0.324117 0.328995 0.337376 0.341540 0.354012 0.357081 0.364549 0.372079 0.378897 0.379671 0.386856 0.396433 0.400087 0.407603 0.414777 0.419886 0.426293 0.434375 0.437895 0.442744 0.459762 0.468167 0.470464 0.484413 0.493134 0.507837 0.520981 0.527530 0.546824 0.579944 0.596308 0.608867 0.623911 0.625750 0.631425 0.656966 0.668498 0.675787 0.706396 0.727412 0.742348 0.758164 0.807993 0.815533 0.833590 0.858590 0.875831 0.882056 0.909643 0.923380 0.927185 0.934268 0.942273 0.968815 0.978647 1.002601 1.016367 1.033192 1.043324 1.050342 1.055727 1.094526 1.100815 1.117970 1.130607 1.150075 1.153373 1.157233 1.187319 1.198901 1.223682 1.231575 1.255213 1.275674 1.300552 1.327232 1.337359 1.376165 1.466499 1.524269 1.559146 1.599693 22.314625 22.437242 22.515803 22.549811 22.568945 22.578968 22.586987 22.622717 22.634593 22.638745 22.662304 22.676282 22.702925 22.790964 31.479757 31.529781 31.585319 22.047969 22.047506 22.049156 15.949787 15.956699 15.958515 15.956150 15.957279 15.957301 15.957676 15.957041 15.955656 15.955673 15.954016 15.955550 15.956013 15.955935 1.675083 1.840539 2.181006 1.512088 1.519582 1.447903 1.521727 1.612704 1.612850 1.523298 1.440733 1.576357 1.433837 1.444124 1.309003 1.206654 1.296266 1.024710 1.230586 1.148355 1.117394 1.240182 1.309907 1.361161 1.291246 1.251324 0.966932 1.220664 1.247710 1.177781 1.168902 1.221851 1.381260 1.239351 1.288220 1.161153 1.801142 1.584702 1.403755 1.458344 1.483492 1.298264 1.168021 1.669885 1.595792 1.381797 1.501685 1.800438 1.715227 1.454180 1.132167 1.273793 1.302789 1.193437 1.558507 1.242056 1.306031 1.173957 1.235665 1.307731 1.086552 1.185585 1.249258 1.266007 1.157516 1.318155 1.387496 1.426940 1.289405 1.506047 1.413628 1.512950 1.355464 1.252262 1.188382 1.340309 1.306758 1.358683 1.450588 1.489629 1.290225 1.375999 1.493387 1.453514 1.501071 1.660926 1.494812 1.499177 1.428070 1.422105 1.579235 1.726474 1.643293 1.755430 1.851436 1.909162 1.671901 2.030817 1.830885 1.675509 2.083613 1.974629 1.774410 1.857887 1.669025 1.783891 2.115797 2.094281 1.827958 1.920413 1.717723 2.129274 1.748316 1.657751 2.070635 1.859958 2.450823 1.916028 1.795689 2.004831 1.727562 2.301396 2.126414 1.992023 2.236219 2.075823 3.154878 1.868226 2.100637 1.844119 2.604797 2.323724 2.432170 2.362487 3.378234 2.670822 2.719017 2.601879 3.060630 3.204967 3.005337 2.793019 2.995613 2.895083 3.009467 2.914085 3.043898 2.934681 2.967653 2.883617 2.897943 2.645089 2.745525 2.743637 2.673988 2.705256 2.646528 2.606927 2.653075 2.747632 2.823275 2.716310 2.864265 2.745608 2.835165 2.745925 3.651201 2.754583 2.931008 2.869439 2.888702 3.110354 3.930916 4.190270 57.409982 57.415084 57.404247 57.409115 57.406915 57.408644 57.406641 57.382617 57.392880 57.383935 57.391144 57.393805 57.394718 57.382268 80.062327 80.071452 80.070171 7.043875269976D+02 PT2650.800S 2018-02-22T05:49:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.093108 -0.202381 0.010357 -0.380351 -0.392490 -0.387744 -0.383470 -0.335793 0.268089 0.313116 -0.439041 -0.321385 -0.382438 -0.833445 -0.264005 -0.246053 -0.172739 0.197522 0.205505 0.198779 0.211676 0.223180 0.188768 0.211365 0.212828 0.215354 0.229611 0.265824 0.249772 0.230736 0.238600 0.223466 0.227090 0.255095 0.228204 0.229508 0.00000 -9.94702 -9.93728 -9.93344 -9.93267 -9.93256 -9.93176 -9.91060 -9.90083 -9.89885 -9.89879 -9.89691 -9.89051 -0.87749 -0.84499 -0.83707 -0.76704 -0.73067 -0.70751 -0.69394 -0.67805 -0.63823 -0.61328 -0.59641 -0.57663 -0.54289 -0.52415 -0.50419 -0.48179 -0.46595 -0.44799 -0.43611 -0.43105 -0.42330 -0.41470 -0.40895 -0.39839 -0.38252 -0.38105 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15939 0.83089 0.82998 0.75156 0.89152 1.07903 1.04207 0.05655 0.25581 0.18369 1.15923 0.83099 0.81345 0.77678 0.92468 1.09691 1.03455 0.08322 0.26242 0.20772 1.16044 0.82963 0.95344 0.74763 1.04548 0.83569 0.82794 0.16625 0.22609 0.22520 1.17432 0.81412 0.72989 0.64642 0.88323 0.92146 0.82936 0.07032 0.17938 0.12079 1.17434 0.81416 0.73307 0.62251 0.86269 0.84899 0.91908 0.08382 0.13711 0.18532 1.17430 0.81417 0.73070 0.64927 0.85917 0.85515 0.92564 0.07786 0.14214 0.18184 1.17431 0.81411 0.73044 0.65626 0.88475 0.92995 0.82233 0.08688 0.17514 0.11441 1.17435 0.81422 0.73468 0.62934 0.79100 0.87571 0.95743 0.01869 0.10509 0.22473 1.17440 0.81395 0.76074 0.36746 0.82225 0.93413 0.80787 -0.08929 -0.08250 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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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.080497 -0.189925 -0.017798 -0.369290 -0.381083 -0.410238 -0.388571 -0.325244 0.283941 0.302669 -0.436138 -0.344958 -0.372977 -0.830422 -0.253950 -0.252363 -0.153963 0.196987 0.198376 0.192305 0.212708 0.230344 0.194149 0.215649 0.223877 0.204352 0.227594 0.265716 0.249931 0.240282 0.226902 0.228430 0.221292 0.244238 0.222310 0.225363 0.00000 1.30206936e+00 5.78499219e-02 1.30211878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3095 0.1470 0.3310 3.3293 -146.7331 -94.5690 -103.1126 -3.6355 -0.9663 -3.4552 -31.9282 20.2359 11.6923 -3.6355 -0.9663 -3.4552 441.3685 8.9226 6.0082 10.8775 12.3976 9.2698 -18.6206 -1.5574 -0.9149 0.2675 -10796.4231 -833.5581 -318.7690 -0.0106 -32.9601 84.1120 68.4947 85.4374 69.5851 -1332.5760 -1396.8337 -194.0917 10.6503 18.6783 20.1713 0 -708.134195 6.924E-9 6.874E-5 -23.7378488,15.0448969,8.6929519,-2.7029361,-0.718412,-2.568872 C01 [X(C14H19N3)] 1.3020694 0.0578499 0.1302119 @ 0.000027973 0.000175030 0.000031821 -0.000170382 -0.000046447 0.000059454 -0.000248320 -0.000113872 0.000003228 0.000035974 0.000087027 -0.000107845 0.000142534 -0.000180895 0.000128709 0.000056126 -0.000008165 -0.000036999 0.000051164 0.000010875 -0.000134201 -0.000212703 -0.000092422 0.000049550 0.000116621 -0.000034550 0.000079992 0.000004149 -0.000004302 -0.000020081 0.000003358 -0.000038219 -0.000024445 0.000040861 -0.000013497 0.000018066 0.000049146 0.000064700 -0.000027568 0.000023837 -0.000033978 -0.000077570 -0.000028213 0.000024897 -0.000023469 -0.000076526 -0.000072852 0.000032057 0.000260363 0.000195206 -0.000043081 -0.000035835 -0.000012479 0.000044729 -0.000008288 -0.000042430 0.000007706 -0.000018123 0.000005976 -0.000030274 -0.000004014 0.000053726 -0.000035109 0.000033569 -0.000007958 0.000033453 -0.000024733 0.000004600 0.000020136 -0.000005802 0.000007340 0.000037421 0.000018595 0.000014899 -0.000013948 0.000036274 0.000035358 0.000005329 -0.000006415 0.000021374 -0.000014252 0.000023826 -0.000042012 0.000016973 -0.000006325 -0.000002287 -0.000036462 -0.000031691 -0.000009635 -0.000032890 -0.000012848 -0.000006626 -0.000006972 0.000007307 0.000003072 0.000050228 -0.000017137 0.000031561 0.000009867 -0.000028873 0.000037326 0.000029981 0.000007615 -0.000010587 0.000018787 -0.000003067 0.000000247 -0.000012316 210.16989999999993 AuxInfo=1/0/N:14,16,15,11,13,12,17,8,4,5,6,7,10,9,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1/rA:36NNN1CCCCCC3C3CC3C3CC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s9;s8;s9;s10;s10;s12;s13s15;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000258316 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:14,16,15,11,13,12,17,8,4,5,6,7,10,9,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1/rA:36NNN1CCCCCC3C3CC3C3CC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s9;s8;s9;s10;s10;s12;s13s15;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000258316-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258316 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000100 0.092902 0.020497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.454256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.8147488385 208 484 208 62 62 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:14,16,15,11,13,12,17,8,4,5,6,7,10,9,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1/rA:36NNN1CCCCCC3C3CC3C3CC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s9;s8;s9;s10;s10;s12;s13s15;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895475 0.000000 4.929914 7.781981 0.000000 1.485128 2.467776 5.605605 0.000000 1.485953 2.482217 5.966246 2.438126 0.000000 2.489466 1.477587 7.028736 1.539740 2.892445 0.000000 2.478358 1.485475 7.314496 2.874114 1.537382 2.438846 0.000000 1.477153 4.302266 3.552422 2.476475 2.469115 3.827500 3.814326 0.000000 4.317882 1.434414 9.205985 3.786822 3.792623 2.499381 2.499657 5.736141 0.000000 5.254740 2.484158 10.120157 4.858953 4.401137 3.784507 3.168445 6.583010 1.435133 0.000000 2.497861 5.289746 2.665018 3.167211 3.796937 4.458755 4.919678 1.556737 6.683135 7.717655 0.000000 5.122814 2.486631 9.883523 4.415923 4.890121 2.903639 3.578868 6.570598 1.424018 2.465106 7.269504 0.000000 6.610118 3.764648 11.497065 6.135202 5.791370 4.919803 4.479424 7.969219 2.449608 1.415924 9.049716 2.803103 0.000000 5.188811 2.953280 9.827723 5.017772 4.071622 4.357581 3.215151 6.317472 2.582074 1.518822 7.653242 3.871823 2.537120 0.000000 6.514673 3.781676 11.293426 5.800576 6.176856 4.298316 4.790831 7.963997 2.469752 2.854081 8.679511 1.410594 2.435771 4.369940 0.000000 7.162502 4.286844 12.043660 6.548079 6.561938 5.146480 5.161036 8.588504 2.852568 2.476354 9.489936 2.443147 1.413394 3.852826 1.411823 0.000000 3.806322 6.652663 1.193440 4.483879 4.941006 5.868720 6.219405 2.515478 8.067888 9.030280 1.471662 8.710514 10.391681 8.826495 10.120985 10.896042 0.000000 2.126388 3.415431 5.206925 1.105543 3.397526 2.163615 3.866275 2.691597 4.625285 5.802060 2.815504 5.004577 7.005631 6.073129 6.372817 7.267793 4.094050 0.000000 2.157945 2.748048 5.837123 1.118949 2.738567 2.175799 3.305064 2.800500 3.977177 4.819793 3.717603 4.766988 6.108396 4.762497 6.070351 6.657293 4.824775 1.799043 0.000000 2.165550 2.765237 6.207028 2.748703 1.119093 3.329392 2.172510 2.800143 3.984709 4.332048 4.299855 5.233779 5.743643 3.690304 6.450655 6.671843 5.279327 3.763193 2.573843 0.000000 2.117421 3.433912 5.851545 3.391150 1.105885 3.879466 2.170987 2.670570 4.635566 5.135219 3.929273 5.718027 6.483927 4.696169 6.960032 7.292997 4.912306 4.224146 3.751048 1.803052 0.000000 3.436890 2.113207 7.655814 2.170317 3.878527 1.104201 3.392109 4.636332 2.658101 3.905866 5.169864 2.751653 4.862813 4.631118 4.015001 4.929621 6.525711 2.503749 2.462334 4.122002 4.916220 0.000000 2.765525 2.160124 7.095322 2.168727 3.323999 1.116544 2.747468 4.100852 2.956352 4.349139 4.440424 2.992635 5.363125 5.091162 4.363568 5.390420 5.905290 2.450408 3.089880 4.033184 4.116967 1.801253 0.000000 2.747876 2.144389 7.394831 3.288674 2.171185 2.718892 1.115218 4.086428 2.936449 3.781586 4.923728 3.661200 4.926790 4.092389 4.854602 5.389081 6.271966 4.087415 3.996702 3.090800 2.467259 3.731277 2.552571 0.000000 3.429994 2.127070 8.114586 3.869221 2.171685 3.393730 1.100572 4.628322 2.656323 2.805782 5.853383 3.881602 4.059844 2.565867 4.874304 4.948836 7.072698 4.908294 4.112984 2.472057 2.514541 4.222076 3.752528 1.790458 0.000000 2.169537 4.610692 3.592714 2.678065 2.951849 4.161612 4.335010 1.117299 6.021008 6.759931 2.195679 6.927073 8.153296 6.361181 8.293310 8.844248 2.751002 2.883731 2.548630 2.856761 3.311082 4.790908 4.666484 4.828016 5.067283 0.000000 2.105825 4.798683 3.601486 3.395700 2.539661 4.589648 3.989624 1.104954 6.203647 6.914664 2.174086 7.140933 8.312754 6.495891 8.505648 9.030363 2.750905 3.746543 3.686479 2.874758 2.275317 5.497073 4.811858 4.214301 4.626836 1.787145 0.000000 2.710483 5.380683 3.212611 3.562710 3.921909 4.580567 4.859110 2.178145 6.714562 7.805366 1.105311 7.204376 9.094190 7.850880 8.596503 9.459020 2.117299 3.255130 4.339685 4.659150 3.891215 5.393372 4.309356 4.617346 5.798197 3.100121 2.502484 0.000000 2.767422 5.221871 3.198241 2.888220 4.221451 4.145436 5.157847 2.202522 6.552526 7.684398 1.105868 6.987187 8.961828 7.766708 8.381949 9.285770 2.103441 2.185721 3.444986 4.680981 4.595606 4.664326 4.124396 5.182992 6.173244 2.567656 3.097784 1.778266 0.000000 4.877416 2.717297 9.416413 4.097775 4.949745 2.570200 3.778831 6.295072 2.184002 3.458515 6.774599 1.094911 3.897909 4.759892 2.165988 3.429459 8.231710 4.477194 4.629792 5.439062 5.777526 2.375082 2.350520 3.665126 4.336962 6.722862 6.950494 6.650751 6.397212 0.000000 7.403189 4.644606 12.244570 6.997307 6.451301 5.884151 5.219254 8.702546 3.439864 2.164974 9.876162 3.900299 1.097441 2.712158 3.429090 2.174057 11.171947 7.917585 6.869971 6.280863 7.075188 5.842624 6.387722 5.736621 4.625020 8.827548 8.972031 9.954159 9.842325 4.995156 0.000000 6.185598 3.958825 10.703287 5.932233 5.077925 5.296999 4.312766 7.243348 3.438220 2.167669 8.612987 4.582934 2.664400 1.104030 4.829439 4.048412 9.738603 6.966868 5.542837 4.561517 5.687133 5.426177 6.083675 5.194532 3.637191 7.177077 7.420195 8.873607 8.701775 5.547044 2.428091 0.000000 5.264798 3.357049 9.832211 5.397626 3.957218 4.821123 3.117063 6.346811 3.143039 2.198560 7.717643 4.432815 3.110006 1.108372 4.946723 4.413373 8.854906 6.485748 5.262204 3.671788 4.333132 5.297158 5.421062 3.888005 2.175517 6.500743 6.343455 7.820475 7.976196 5.277496 3.175963 1.776752 0.000000 4.451380 2.600881 8.918197 4.241721 3.412089 3.858075 2.911950 5.464128 2.729458 2.168481 6.840129 4.107243 3.393551 1.104969 4.861741 4.584939 7.950392 5.304821 3.837209 2.835601 4.148304 4.152939 4.737670 3.954968 2.512457 5.390264 5.696139 7.154379 6.943843 4.828795 3.695311 1.794820 1.784941 0.000000 7.236162 4.658383 11.887515 6.458970 7.044572 4.931066 5.674331 8.679823 3.457580 3.950101 9.250006 2.173563 3.434577 5.465590 1.096074 2.181538 10.705184 6.890187 6.803804 7.391943 7.822033 4.548639 4.830729 5.605080 5.845561 9.045997 9.272438 9.114135 8.872497 2.486828 4.341497 5.900529 6.029409 5.933810 0.000000 8.256574 5.382143 13.135851 7.627602 7.640121 6.213681 6.226834 9.683838 3.947869 3.463049 10.575638 3.439976 2.181281 4.717133 2.183530 1.095343 11.986173 8.321950 7.719774 7.732686 8.345724 5.939849 6.420757 6.419165 5.955947 9.932400 10.118826 10.529926 10.354729 4.337968 2.504843 4.732445 5.236290 5.523051 2.523612 0.000000 C14H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:14,16,15,11,13,12,17,8,4,5,6,7,10,9,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1/rA:36NNN1CCCCCC3C3CC3C3CC3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s9;s8;s9;s10;s10;s12;s13s15;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5676906 0.1726482 0.1607974 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= 9870 NPrTT= 49869 LenC2= 8745 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.878972309884 -707.934409907428 -0.055437597543 -708.030293496292 -0.095883588864 -707.647891420328 0.382402075964 -708.101290199078 -0.453398778750 -708.133084728061 -0.031794528983 -708.133968080126 -0.000883352066 -708.134070519704 -0.000102439577 -708.134093352210 -0.000022832506 -708.134157872215 -0.000064520005 -708.134157826338 0.000000045877 -708.134158057354 -0.000000231016 -708.134158157654 -0.000000100300 -708.134158209360 -0.000000051706 -708.134158210472 -0.000000001113 -708.134158210664 -0.000000000192 -708.134158210665 -0.000000000001 -708.134158210675 -0.000000000010 -708.134158211 18 7.043875561341e+02 -3.918023108781e+03 1.368686645598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812876. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 3.69D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.90D+02 3.65D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 8.81D-01 1.06D-01. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 4.33D-04 2.13D-03. 56 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 3.74D-08 4.77D-05. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 4.12D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 9.95D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.179 7.764 157.307 -1.981 -4.566 104.337 390.704 19.185 296.268 -7.195 -15.943 177.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.800S 2018-02-22T05:59:25.000+01:00 -14.01535 -14.00979 -14.00762 -9.95133 -9.94865 -9.94703 -9.93728 -9.93345 -9.93268 -9.93256 -9.93177 -9.91059 -9.90083 -9.89884 -9.89879 -9.89691 -9.89051 -0.87749 -0.84498 -0.83707 -0.76704 -0.73067 -0.70751 -0.69394 -0.67805 -0.63823 -0.61328 -0.59640 -0.57663 -0.54289 -0.52415 -0.50419 -0.48180 -0.46595 -0.44799 -0.43611 -0.43105 -0.42330 -0.41470 -0.40894 -0.39838 -0.38252 -0.38105 -0.37490 -0.36495 -0.35975 -0.35368 -0.34313 -0.33534 -0.32425 -0.31944 -0.31419 -0.30672 -0.30242 -0.30006 -0.29569 -0.28983 -0.28718 -0.23512 -0.21482 -0.18439 -0.17016 -0.03211 -0.02717 -0.01598 -0.01069 0.05717 0.06414 0.07283 0.08257 0.08449 0.09366 0.09979 0.10654 0.11481 0.11804 0.12720 0.12821 0.12928 0.13600 0.14045 0.14189 0.15443 0.15830 0.15987 0.17144 0.17284 0.17570 0.17738 0.17866 0.18807 0.19212 0.20062 0.20946 0.21487 0.21990 0.22949 0.23251 0.23976 0.24370 0.25481 0.27522 0.27826 0.28497 0.29308 0.29743 0.31396 0.31747 0.32292 0.32410 0.32900 0.33737 0.34154 0.35402 0.35708 0.36452 0.37209 0.37890 0.37967 0.38685 0.39643 0.40009 0.40759 0.41478 0.41989 0.42629 0.43436 0.43789 0.44275 0.45975 0.46817 0.47045 0.48442 0.49313 0.50784 0.52098 0.52753 0.54683 0.57993 0.59630 0.60887 0.62392 0.62577 0.63143 0.65699 0.66852 0.67577 0.70640 0.72742 0.74235 0.75814 0.80800 0.81550 0.83360 0.85860 0.87583 0.88205 0.90964 0.92337 0.92720 0.93427 0.94230 0.96881 0.97865 1.00260 1.01637 1.03318 1.04330 1.05034 1.05574 1.09452 1.10083 1.11797 1.13060 1.15008 1.15336 1.15723 1.18735 1.19890 1.22369 1.23157 1.25521 1.27568 1.30056 1.32720 1.33736 1.37616 1.46651 1.52429 1.55911 1.59968 22.31463 22.43724 22.51580 22.54981 22.56894 22.57897 22.58700 22.62271 22.63460 22.63874 22.66230 22.67629 22.70293 22.79097 31.47976 31.52978 31.58532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.080452 -0.189920 -0.017800 -0.369531 -0.380905 -0.410003 -0.388845 -0.325227 0.284069 0.302655 -0.436089 -0.345027 -0.372988 -0.830414 -0.253957 -0.252354 -0.153965 0.196982 0.198420 0.192304 0.212688 0.230302 0.194124 0.215719 0.223888 0.204353 0.227584 0.265703 0.249910 0.240270 0.226922 0.228435 0.221291 0.244204 0.222300 0.225356 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 N N N C C C C C C C C C C C C C C -0.080452 -0.189920 -0.017800 0.025871 0.024087 0.014423 0.050762 0.106710 0.284069 0.302655 0.079523 -0.104757 -0.146065 -0.136484 -0.031657 -0.026998 -0.153965 0.00000 -1.29684550e+00 -4.82816506e-02 1.76205122e-01 2.49178519e+02 7.76355875e+00 1.57306675e+02 -1.98131166e+00 -4.56599648e+00 1.04337373e+02 -9.3139 -1.8577 0.0007 0.0008 0.0010 10.3972 27.1370 37.8833 59.6098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9935 37.8120 59.5877 72.2921 83.7713 118.1302 154.7848 185.6025 197.4848 201.1813 254.4164 275.8547 290.8212 312.0245 326.9468 364.4056 377.7995 402.1802 448.9443 456.0267 465.7198 491.0774 532.7278 551.7320 575.4538 629.7330 702.8809 724.3720 761.3046 766.5780 774.8778 794.3420 844.4205 857.4237 920.4738 928.9001 936.6111 952.0582 975.3838 981.9900 1002.7789 1033.6687 1038.6368 1043.4518 1048.6795 1055.1516 1059.0394 1094.2880 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