Gaussian 09 GINC-KIMIK2076 CBGUSER 000219760 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 250.19399999999985 0 1 AuxInfo=1/0/N:14,9,6,20,18,19,15,16,7,12,17,13,8,10,11,1,4,5,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:37NNN2N2N2CCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s6;;s6;s1s4s8;s2s5s8;s3s8;s2;s9;s13;s13;s4s5;s15;s16;s18s19;s6;s6;s7;s7;s9;s9;s1;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1007.inp" -scrdir="/scratch/" chk=000219760.chk nprocshared=4 mem=3GB #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 000219760 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 1 1 1 2 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 7 10 27 3 11 13 12 10 17 11 17 7 9 21 22 23 24 10 11 12 14 25 26 28 15 16 29 30 31 18 32 19 33 34 20 35 20 36 37 1.4886 1.3694 1.0134 1.3855 1.406 1.4427 1.3454 1.3835 1.3698 1.3751 1.3581 1.5308 1.5347 1.1082 1.1103 1.1164 1.1171 1.4265 1.4416 1.4362 1.526 1.1089 1.1073 1.0784 1.4046 1.4088 1.0959 1.0967 1.0964 1.3971 1.0946 1.3947 1.0921 1.1042 1.3975 1.09 1.3994 1.0897 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 3 3 11 2 10 11 7 7 7 9 9 21 1 1 1 6 6 23 10 10 11 6 6 6 14 14 25 1 1 4 2 2 5 3 3 8 2 2 15 9 9 9 29 29 30 13 13 18 13 13 19 4 4 5 15 15 20 16 16 20 18 18 19 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 27 27 11 13 13 12 17 17 9 21 22 21 22 22 6 23 24 23 24 24 11 12 12 14 25 26 25 26 26 4 8 8 5 8 8 8 28 28 15 16 16 29 30 31 30 31 31 18 32 32 19 33 33 5 34 34 20 35 35 20 36 36 19 37 37 121.7469 118.1097 120.1259 109.8606 120.3768 129.7615 108.4437 118.2913 114.1051 112.748 110.7594 108.4886 110.2523 109.4529 104.8134 110.7649 109.1788 108.8205 111.4258 110.7279 105.7685 116.8999 137.6991 105.4008 111.603 109.7333 110.3389 109.7372 109.7597 105.4882 118.9783 121.6423 119.379 129.9657 106.2035 123.8308 110.0914 122.4987 127.4099 120.0574 119.2479 120.6946 111.8955 111.1144 111.7512 107.2837 107.3569 107.1822 119.0698 121.3512 119.5786 119.1987 120.5474 120.2538 127.4938 115.7435 116.7627 120.7029 119.2779 120.0192 120.5433 119.505 119.9518 119.7905 120.144 120.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 10 10 10 27 27 27 7 7 27 27 11 13 3 3 13 13 3 3 11 11 2 2 17 17 10 10 17 17 11 11 9 9 9 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 11 11 12 12 10 10 12 12 10 10 11 11 6 6 6 25 25 25 26 26 26 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 10 10 10 10 3 3 11 11 11 11 13 13 13 13 12 12 10 10 17 17 11 11 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 23 24 6 23 24 4 8 4 8 12 12 5 8 5 8 15 16 15 16 8 28 1 8 5 34 2 8 4 34 1 23 24 1 23 24 1 23 24 14 25 26 14 25 26 14 25 26 1 4 1 4 2 5 2 5 3 28 3 28 29 30 31 29 30 31 29 30 31 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 178.7738 -58.1665 56.8272 -2.7469 120.3128 -124.6934 -0.6435 179.5943 -179.0927 1.1451 -0.0064 -179.6766 -179.9395 -0.0266 -0.3095 179.6033 -172.4395 7.4874 7.9639 -172.1091 0.0376 -179.9385 -179.7415 0.0262 -0.0897 179.9764 179.7654 -0.1338 0.1393 -179.9274 74.8611 -46.8889 -164.3166 -49.2188 -170.9687 71.6036 -163.7412 74.5089 -42.9188 -179.0414 59.0932 -56.7259 -54.6827 -176.5481 67.6329 60.1099 -61.7555 -177.5746 179.7351 -0.0262 -0.0944 -179.8557 -179.834 0.0856 0.047 179.9665 179.7893 -0.2361 -0.053 179.9216 60.5016 -179.6013 -59.9305 -177.6352 -57.7381 61.9327 -62.1459 57.7512 177.422 -179.9373 -0.173 0.1368 179.9011 -179.9587 -0.1048 -0.0323 179.8216 -0.1391 179.883 -179.9077 0.1144 -0.0721 179.9717 -179.9264 0.1174 0.0371 -179.9667 -179.9852 0.011 0.0702 -179.926 -179.9738 0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9842 LenP2D= 31307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00266 0.00353 0.00372 0.00473 0.01064 0.01406 0.01659 0.01671 0.01742 0.01826 0.01855 0.01944 0.02008 0.02021 0.02054 0.02074 0.02106 0.02109 0.02119 0.02125 0.02133 0.02144 0.02612 0.03351 0.03525 0.04062 0.04268 0.04770 0.04834 0.04861 0.05332 0.05513 0.05554 0.08200 0.08614 0.09142 0.12088 0.12310 0.12443 0.15235 0.15971 0.15997 0.16000 0.16000 0.16001 0.16004 0.16007 0.16032 0.16102 0.16241 0.20849 0.21935 0.21987 0.22000 0.22082 0.22350 0.23457 0.24040 0.24716 0.24797 0.24965 0.25060 0.25638 0.28990 0.29800 0.30562 0.31202 0.31891 0.32002 0.32378 0.32629 0.32724 0.33043 0.33234 0.33338 0.33672 0.34091 0.34114 0.34408 0.34592 0.34765 0.34820 0.34970 0.35293 0.36224 0.36534 0.38465 0.40208 0.40720 0.41649 0.42616 0.43923 0.45002 0.45421 0.45632 0.46010 0.47517 0.48058 0.48598 0.49777 0.51325 0.52164 0.53200 0.56679 RFO step: Lambda=-3.86101929D-08. 1 2 0.00077032 0.00000033 0.00000110 0.00000109 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 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79094 2.58720 1.92782 2.66377 2.63794 2.71343 2.56072 2.59921 2.58642 2.59204 2.57166 2.91168 2.92519 2.09947 2.09251 2.08928 2.09318 2.71447 2.70562 2.70691 2.91696 2.09425 2.09561 2.05842 2.67921 2.67848 2.09102 2.08805 2.09052 2.66697 2.06475 2.66385 2.06375 2.06818 2.67095 2.07059 2.67354 2.07052 2.07001 2.15169 2.06245 2.06778 1.93263 2.07571 2.27485 1.85006 2.05865 1.96673 1.99546 1.91597 1.88085 1.91553 1.90036 1.84966 1.93471 1.89638 1.90672 1.93523 1.93175 1.85705 2.03087 2.41401 1.83830 1.96295 1.89983 1.92426 1.91549 1.90870 1.84915 2.05947 2.14013 2.08359 2.23947 1.85949 2.18423 1.94430 2.06662 2.27227 2.10203 2.07515 2.10600 1.94061 1.94324 1.93726 1.88101 1.87811 1.88082 2.07805 2.08668 2.11845 2.08329 2.08023 2.11967 2.24229 2.01560 2.02529 2.11020 2.07767 2.09532 2.10585 2.08155 2.09578 2.08298 2.10054 2.09967 -3.01739 -0.88667 1.13254 0.17900 2.30973 -1.95425 0.01947 -3.12362 3.10610 -0.03699 0.00039 3.14155 3.13913 -0.00063 -0.00197 3.14146 3.13671 -0.00399 -0.00541 3.13708 0.00002 -3.14069 3.13939 -0.00076 0.00444 -3.14015 -3.13937 0.00007 -0.00399 3.14061 1.16563 -0.94224 -2.99896 -0.99560 -3.10347 1.12300 -3.00244 1.17287 -0.88385 3.11699 0.99042 -1.03092 -1.00473 -3.13130 1.13054 1.01268 -1.11388 -3.13523 3.14065 -0.00246 -0.00016 3.13991 -3.14044 0.00291 0.00061 -3.13922 3.14046 -0.00214 -0.00040 3.14018 1.05280 -3.13260 -1.03731 -3.11274 -1.01495 1.08033 -1.09124 1.00655 3.10184 -3.14062 0.00163 0.00006 -3.14087 3.14082 -0.00038 0.00012 -3.14107 -0.00002 3.14156 3.14090 -0.00070 -0.00035 3.14154 3.14083 -0.00046 -0.00021 3.14130 3.14139 -0.00028 0.00040 -3.14111 -3.14150 0.00018 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00022 0.00036 -0.00037 -0.00010 0.00022 -0.00036 -0.00003 0.00006 0.00009 -0.00005 0.00004 0.00008 0.00010 0.00019 0.00022 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00010 -0.00011 -0.00012 -0.00001 0.00002 0.00000 0.00003 0.00021 -0.00001 0.00020 -0.00002 -0.00009 -0.00012 -0.00008 -0.00011 -0.00023 -0.00027 -0.00025 -0.00022 -0.00026 -0.00024 -0.00023 -0.00027 -0.00025 0.00000 -0.00007 0.00000 -0.00007 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00012 -0.00006 -0.00003 -0.00006 -0.00007 -0.00001 0.00003 -0.00003 0.00000 -0.00008 -0.00004 0.00003 -0.00001 0.00007 -0.00002 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00009 0.00006 -0.00006 -0.00003 0.00004 0.00017 -0.00001 -0.00013 0.00000 -0.00001 -0.00003 0.00009 -0.00002 0.00001 0.00007 -0.00012 -0.00004 0.00008 -0.00005 -0.00003 -0.00009 0.00008 0.00009 0.00005 -0.00010 -0.00002 0.00006 -0.00006 0.00000 0.00013 0.00000 -0.00013 0.00006 0.00009 -0.00015 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00007 -0.00009 0.00000 0.00006 -0.00006 0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00039 0.00052 0.00048 0.00036 0.00049 0.00045 0.00015 0.00019 0.00018 0.00022 0.00026 0.00032 -0.00002 -0.00038 -0.00008 -0.00044 0.00090 0.00086 0.00097 0.00093 -0.00004 -0.00010 0.00012 0.00008 -0.00042 0.00052 -0.00060 -0.00018 0.00046 -0.00049 -0.00019 -0.00027 -0.00019 -0.00030 -0.00038 -0.00030 -0.00019 -0.00027 -0.00019 -0.00050 -0.00056 -0.00063 -0.00040 -0.00045 -0.00052 -0.00043 -0.00049 -0.00056 0.00010 0.00014 -0.00002 0.00002 0.00025 -0.00009 0.00034 -0.00001 -0.00008 -0.00001 -0.00019 -0.00012 -0.00020 -0.00022 -0.00019 -0.00012 -0.00014 -0.00011 -0.00018 -0.00020 -0.00017 -0.00004 -0.00020 0.00000 -0.00016 0.00006 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 0.00015 0.00012 -0.00003 -0.00002 0.00004 0.00005 0.00001 0.00000 0.00004 0.00002 0.00001 0.00003 0.00000 0.00002 2.79092 2.58723 1.92779 2.66389 2.63787 2.71340 2.56066 2.59914 2.58640 2.59207 2.57163 2.91168 2.92511 2.09943 2.09254 2.08927 2.09325 2.71445 2.70565 2.70693 2.91700 2.09424 2.09562 2.05842 2.67920 2.67845 2.09100 2.08804 2.09050 2.66698 2.06475 2.66386 2.06375 2.06819 2.67095 2.07058 2.67354 2.07051 2.07000 2.15166 2.06248 2.06779 1.93266 2.07561 2.27492 1.85000 2.05861 1.96678 1.99562 1.91596 1.88072 1.91553 1.90035 1.84963 1.93479 1.89637 1.90673 1.93529 1.93163 1.85701 2.03095 2.41395 1.83828 1.96285 1.89991 1.92435 1.91553 1.90860 1.84913 2.05953 2.14006 2.08359 2.23960 1.85948 2.18410 1.94436 2.06671 2.27212 2.10203 2.07516 2.10600 1.94055 1.94331 1.93728 1.88098 1.87813 1.88079 2.07807 2.08675 2.11837 2.08329 2.08029 2.11961 2.24233 2.01561 2.02524 2.11018 2.07770 2.09531 2.10586 2.08157 2.09576 2.08298 2.10055 2.09966 -3.01700 -0.88615 1.13301 0.17937 2.31022 -1.95381 0.01962 -3.12343 3.10628 -0.03676 0.00065 -3.14132 3.13911 -0.00102 -0.00205 3.14101 3.13761 -0.00312 -0.00444 3.13801 -0.00001 -3.14079 3.13951 -0.00068 0.00402 -3.13963 -3.13997 -0.00010 -0.00354 3.14012 1.16545 -0.94251 -2.99915 -0.99590 -3.10386 1.12269 -3.00263 1.17260 -0.88404 3.11649 0.98986 -1.03155 -1.00513 -3.13175 1.13002 1.01225 -1.11438 -3.13579 3.14075 -0.00232 -0.00019 3.13993 -3.14019 0.00281 0.00095 -3.13923 3.14039 -0.00215 -0.00059 3.14006 1.05260 -3.13282 -1.03750 -3.11286 -1.01509 1.08022 -1.09142 1.00635 3.10166 -3.14066 0.00143 0.00006 -3.14103 3.14088 -0.00039 0.00014 -3.14112 -0.00004 3.14152 3.14105 -0.00058 -0.00038 3.14152 3.14087 -0.00041 -0.00020 3.14130 3.14143 -0.00026 0.00041 -3.14109 -3.14149 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.003771 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.022690e-08 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 R38 R39 1 1 1 2 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 7 10 27 3 11 13 12 10 17 11 17 7 9 21 22 23 24 10 11 12 14 25 26 28 15 16 29 30 31 18 32 19 33 34 20 35 20 36 37 1.4769 1.3691 1.0202 1.4096 1.3959 1.4359 1.3551 1.3754 1.3687 1.3716 1.3609 1.5408 1.5479 1.111 1.1073 1.1056 1.1077 1.4364 1.4318 1.4324 1.5436 1.1082 1.109 1.0893 1.4178 1.4174 1.1065 1.1049 1.1063 1.4113 1.0926 1.4096 1.0921 1.0944 1.4134 1.0957 1.4148 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 3 3 11 2 10 11 7 7 7 9 9 21 1 1 1 6 6 23 10 10 11 6 6 6 14 14 25 1 1 4 2 2 5 3 3 8 2 2 15 9 9 9 29 29 30 13 13 18 13 13 19 4 4 5 15 15 20 16 16 20 18 18 19 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 27 27 11 13 13 12 17 17 9 21 22 21 22 22 6 23 24 23 24 24 11 12 12 14 25 26 25 26 26 4 8 8 5 8 8 8 28 28 15 16 16 29 30 31 30 31 31 18 32 32 19 33 33 5 34 34 20 35 35 20 36 36 19 37 37 123.2829 118.1696 118.4754 110.7313 118.9293 130.3394 106.0009 117.9518 112.6856 114.3312 109.7768 107.7648 109.7519 108.8826 105.9775 110.8504 108.6548 109.2467 110.8802 110.681 106.401 116.3604 138.3125 105.3271 112.4685 108.852 110.2519 109.7492 109.3607 105.9486 117.9988 122.6203 119.3808 128.3122 106.5407 125.1469 111.4 118.4086 130.1914 120.4372 118.8976 120.6652 111.1885 111.3395 110.9966 107.7738 107.608 107.7631 119.0634 119.5581 121.3784 119.3637 119.1881 121.4482 128.4738 115.4854 116.0405 120.9053 119.0416 120.0531 120.6565 119.2643 120.0793 119.3459 120.352 120.3021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 27 27 27 7 7 27 27 11 13 3 3 13 13 3 3 11 11 2 2 17 17 10 10 17 17 11 11 9 9 9 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 11 11 12 12 10 10 12 12 10 10 11 11 6 6 6 25 25 25 26 26 26 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 10 10 10 10 3 3 11 11 11 11 13 13 13 13 12 12 10 10 17 17 11 11 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 23 24 6 23 24 4 8 4 8 12 12 5 8 5 8 15 16 15 16 8 28 1 8 5 34 2 8 4 34 1 23 24 1 23 24 1 23 24 14 25 26 14 25 26 14 25 26 1 4 1 4 2 5 2 5 3 28 3 28 29 30 31 29 30 31 29 30 31 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -172.8839 -50.8025 64.8895 10.2561 132.3375 -111.9705 1.1155 -178.9701 177.9664 -2.1192 0.0221 -180.0027 179.8589 -0.0363 -0.1126 179.9922 179.7203 -0.2284 -0.3101 179.7412 0.0014 -179.9483 179.8737 -0.0435 0.2543 -179.9173 -179.8729 0.0043 -0.2289 179.9435 66.7859 -53.9865 -171.8276 -57.0436 -177.816 64.3429 -172.0272 67.2004 -50.6407 178.5903 56.747 -59.0676 -57.5669 -179.4102 64.7753 58.0224 -63.8208 -179.6354 179.9457 -0.141 -0.0094 179.9038 -179.934 0.1666 0.0351 -179.8643 179.9353 -0.1226 -0.0231 179.919 60.3209 -179.4848 -59.4337 -178.3468 -58.1525 61.8986 -62.5233 57.671 177.7221 -179.9443 0.0935 0.0035 -179.9587 179.9556 -0.0216 0.007 -179.9702 -0.001 179.9984 179.9605 -0.0402 -0.0203 179.9969 179.9565 -0.0264 -0.012 179.9834 179.9887 -0.016 0.0227 -179.9726 -179.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19399999999985 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0.84192 0.96113 0.74851 0.21865 0.14475 0.21064 1.17438 0.81410 0.75513 0.52485 0.92422 0.93613 0.76163 -0.00485 0.10518 0.24032 1.17438 0.81412 0.75566 0.51464 0.92706 0.93217 0.76284 0.01550 0.06912 0.23771 1.17438 0.81414 0.75578 0.51864 0.94469 0.91234 0.76618 0.15142 -0.02289 0.23445 0.51252 0.28578 0.51098 0.27509 0.50751 0.26328 0.50836 0.25031 0.51314 0.27610 0.51578 0.29207 0.49931 0.18866 0.51789 0.22284 0.51471 0.27349 0.51431 0.26094 0.51411 0.27054 0.50547 0.18253 0.51105 0.20572 0.51141 0.24658 0.51834 0.25077 0.51857 0.24990 0.51936 0.24857 -3.6094 -1.6866 -0.1341 3.9863 -91.6924 -116.8038 -122.2962 5.6614 1.2567 2.0305 18.5718 -6.5397 -12.0321 5.6614 1.2567 2.0305 38.1176 10.2983 -7.2851 25.2710 -10.4139 -1.0801 -1.0150 4.2281 -3.2155 6.0261 -9592.9799 -1262.0903 -238.8862 -130.5728 86.8495 -52.5432 30.9681 44.6190 11.5140 -1926.9723 -1910.8378 -268.2184 38.0830 21.6588 -16.8175 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 0 250.19399999999985 AuxInfo=1/0/N:14,9,6,20,18,19,15,16,7,12,17,13,8,10,11,1,4,5,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:37NNN2N2N2CCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s6;;s6;s1s4s8;s2s5s8;s3s8;s2;s9;s13;s13;s4s5;s15;s16;s18s19;s6;s6;s7;s7;s9;s9;s1;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727663 0.000000 4.526269 1.409609 0.000000 2.352509 4.125319 4.650892 0.000000 4.231829 2.490809 3.642879 2.458219 0.000000 2.484997 7.193032 6.850817 4.334202 6.581722 0.000000 1.476903 6.080207 5.987131 2.825452 5.155740 1.540797 0.000000 2.461307 2.266399 2.303170 2.427721 2.488459 4.932056 3.834151 0.000000 3.110072 7.456102 6.996142 5.011262 7.075086 1.547942 2.595288 5.293184 0.000000 1.369088 3.602480 3.729941 1.375442 2.863966 3.789923 2.504974 1.436437 4.342455 0.000000 3.719046 1.395937 2.308404 2.748262 1.371649 6.194965 4.939179 1.431752 6.579138 2.437132 0.000000 3.250377 2.208231 1.355074 3.840076 3.609063 5.511018 4.725894 1.432436 5.683691 2.681118 2.277281 0.000000 6.138880 1.435884 2.450904 5.280841 3.175808 8.612709 7.455973 3.681756 8.862585 4.956207 2.570090 3.562166 0.000000 4.516583 8.800703 8.196425 6.526693 8.581961 2.570042 3.962006 6.675295 1.543588 5.807134 8.013461 6.883754 10.213032 0.000000 6.779966 2.476786 3.751699 5.442436 3.029818 9.251430 7.952186 4.429338 9.581859 5.473775 3.061836 4.681169 1.417778 11.012740 0.000000 7.103543 2.457187 2.802715 6.550730 4.572535 9.527544 8.499974 4.665894 9.683206 6.047648 3.802614 4.135091 1.417390 10.936354 2.463515 0.000000 3.594442 3.626957 4.534600 1.368672 1.360864 5.699489 4.194086 2.722046 6.308619 2.351573 2.274465 4.108118 4.502788 7.837084 4.373457 5.876441 0.000000 8.189324 3.757924 4.889107 6.815304 4.372476 10.662014 9.360971 5.821155 10.971083 6.885023 4.470367 5.957246 2.438414 12.394298 1.411300 2.826291 5.683285 0.000000 8.456244 3.745982 4.212345 7.721141 5.544773 10.899545 9.825784 6.001415 11.058104 7.345132 5.002635 5.542378 2.440402 12.326196 2.831722 1.409647 6.896799 2.441166 0.000000 8.943793 4.261887 5.085347 7.845340 5.474288 11.422784 10.219776 6.496757 11.653699 7.715294 5.282224 6.327090 2.826105 13.007277 2.457349 2.454074 6.825954 1.413405 1.414777 0.000000 2.719048 7.236486 6.746072 4.802418 6.895988 1.110990 2.183291 5.025255 2.189245 4.060840 6.361568 5.398792 8.665991 2.800883 9.409637 9.482600 6.137860 10.810425 10.872660 11.485258 0.000000 3.417653 8.142554 7.883124 4.931565 7.305687 1.107307 2.154368 5.876651 2.175244 4.629270 7.065311 6.554860 9.545130 2.789368 10.096808 10.517635 6.291519 11.507018 11.873868 12.334181 1.771349 0.000000 2.109072 6.280134 6.352728 2.676462 5.060550 2.193333 1.105598 4.129964 2.821606 2.749152 5.051747 5.172728 7.593691 4.259234 7.955255 8.716990 3.972932 9.345449 9.995489 10.285788 3.107734 2.549509 0.000000 2.118178 6.352691 6.373131 2.883263 5.223896 2.192363 1.107664 4.190610 3.544076 2.848359 5.157713 5.174554 7.679126 4.755656 8.076657 8.775988 4.178473 9.468294 10.065555 10.384743 2.560289 2.439672 1.772241 0.000000 3.473555 7.660085 7.355196 4.942608 7.033066 2.175528 2.812863 5.545488 1.108230 4.511389 6.698017 6.101523 9.019908 2.183325 9.621648 9.919363 6.181890 10.996280 11.254565 11.754092 3.097037 2.521028 2.586812 3.786780 0.000000 2.801095 6.690030 6.119529 4.824883 6.612816 2.194148 2.852967 4.637940 1.108951 3.935032 5.955063 4.838286 8.084219 2.178848 8.899886 8.812509 6.034628 10.266418 10.190709 10.859416 2.563586 3.099194 3.147187 3.890936 1.770121 0.000000 1.020157 4.815829 4.312122 3.272875 4.829824 2.572594 2.155114 2.648673 2.973856 2.060812 4.056223 2.961012 6.251680 4.197343 7.077478 7.045515 4.407607 8.465608 8.438605 9.077502 2.488418 3.637505 2.919079 2.829374 3.591737 2.430087 0.000000 3.336222 3.235187 2.104094 4.520689 4.652297 5.259550 4.772648 2.291780 5.317628 3.210464 3.349090 1.089271 4.510573 6.342701 5.709863 4.869396 5.011814 6.939219 6.272121 7.189360 5.002537 6.344027 5.350381 5.304785 5.884069 4.402509 2.723407 0.000000 4.677349 8.849165 8.117217 6.875921 8.847837 2.841816 4.290730 6.762524 2.200394 6.012607 8.161223 6.804712 10.269752 1.106522 11.161104 10.904379 8.188591 12.536070 12.309249 13.072258 2.619242 3.160548 4.826266 4.981142 3.110767 2.550381 4.168910 6.137465 0.000000 5.195876 9.175360 8.524131 7.149303 9.076942 3.533742 4.787543 7.157876 2.201107 6.401355 8.467536 7.269235 10.552787 1.104947 11.384249 11.211259 8.401500 12.736795 12.582913 13.298218 3.820658 3.802924 4.945582 5.679859 2.529304 2.520623 4.831616 6.692672 1.786547 0.000000 5.115001 9.611184 9.093906 6.963015 9.171345 2.831790 4.268225 7.421697 2.197765 6.410618 8.724764 7.762728 11.028969 1.106255 11.751278 11.825253 8.301665 13.147085 13.211712 13.831886 3.153070 2.597175 4.480801 4.905777 2.548811 3.105759 4.945470 7.283533 1.785715 1.786209 0.000000 6.339501 2.699546 4.100956 4.711746 2.254320 8.762269 7.378496 4.175277 9.167293 4.982907 2.743532 4.758043 2.175378 10.648094 1.092620 3.447874 3.515053 2.188928 3.924239 3.453509 9.004405 9.532632 7.295750 7.441655 9.133571 8.584630 6.781924 5.838637 10.866737 11.064944 11.311146 0.000000 6.928979 2.661247 2.413512 6.747648 5.068215 9.262337 8.379009 4.600064 9.346823 6.032971 4.053845 3.755782 2.170583 10.502476 3.444851 1.092091 6.278629 3.918214 2.187722 3.451281 9.131721 10.296546 8.688425 8.719165 9.672296 8.418293 6.716429 4.286126 10.391448 10.743581 11.440027 4.336969 0.000000 4.439186 4.548495 5.565817 2.088085 2.087444 6.296320 4.764801 3.816186 6.957516 3.320331 3.267395 5.199731 5.231829 8.485064 4.832793 6.641591 1.094433 6.014350 7.532584 7.274605 6.822653 6.740686 4.384469 4.622436 6.714542 6.807086 5.333139 6.104967 8.912102 9.064115 8.844337 3.834025 7.154328 0.000000 8.815686 4.639385 5.864575 7.213775 4.761437 11.258131 9.888683 6.544055 11.613205 7.471737 5.135932 6.846238 3.428518 13.076137 2.166495 3.921988 5.971959 1.095709 3.436738 2.179325 11.467459 12.042997 9.794460 9.936714 11.568756 10.970670 9.188261 7.866305 13.272701 13.437663 13.777146 2.512246 5.013868 6.109009 0.000000 9.253549 4.622192 4.840126 8.688158 6.585699 11.656152 10.661431 6.827869 11.759320 8.214942 5.946069 6.194942 3.431046 12.961099 3.927385 2.167403 7.927537 3.436661 1.095672 2.180811 11.571806 12.661244 10.877395 10.932148 12.002943 10.844345 9.143993 6.796158 12.889255 13.177102 13.886866 5.019873 2.515144 8.598858 4.346433 0.000000 10.034153 5.357279 6.152438 8.882054 6.478301 12.513893 11.299273 7.590058 12.739714 8.796126 6.360147 7.411239 3.921507 14.093789 3.448898 3.445935 7.815916 2.182272 2.182975 1.095402 12.578814 13.419352 11.346741 11.449024 12.824611 11.941558 10.172838 8.254189 14.161079 14.370834 14.920676 4.360005 4.358777 8.192399 2.515660 2.516621 0.000000 1.0327848 0.1301966 0.1179613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9854 LenP2D= 31332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -854.085036283356 -854.127275015870 -0.042238732514 -854.340061097773 -0.212786081903 -854.330504443732 0.009556654041 -854.400697760818 -0.070193317087 -854.408993879364 -0.008296118545 -854.409952888929 -0.000959009565 -854.410050617541 -0.000097728612 -854.410067163542 -0.000016546001 -854.410171998886 -0.000104835344 -854.410171714157 0.000000284729 -854.410172360713 -0.000000646556 -854.410172424235 -0.000000063522 -854.410172449856 -0.000000025620 -854.410172452210 -0.000000002355 -854.410172452437 -0.000000000226 -854.410172452464 -0.000000000027 -854.410172452448 0.000000000016 -854.410172452 18 8.505007543859e+02 -4.800894209705e+03 1.688797682908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42005018e+00 -6.63557439e-01 -5.27732047e-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 37 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007618102 0.016848187 0.001555763 -0.004975880 0.015700436 0.000852289 0.009163068 -0.023754743 -0.001183739 -0.005012795 -0.003968653 -0.000318253 0.009271381 -0.002725611 0.000625519 -0.002410997 0.004866068 -0.000655757 0.007114351 0.007512987 -0.005917248 0.012744793 -0.000195932 0.000563467 0.000557844 0.000043522 0.002552849 0.000936273 0.005038116 0.000188950 -0.010348452 0.003439643 -0.000149434 -0.002013934 0.019708439 0.000690587 -0.014209033 -0.004653827 -0.001313817 -0.003295487 -0.004061378 0.004615817 -0.007285568 0.011963054 0.002184773 -0.008247764 -0.008713990 -0.001675990 -0.002688862 -0.002237241 -0.000269263 0.003959692 0.007335985 0.001402947 0.005802528 -0.006664339 -0.000938014 0.011626424 0.000882880 0.000514847 0.002059640 -0.001062300 -0.000639687 0.001122543 -0.000380125 0.002254163 -0.000248394 -0.003805393 -0.004408113 0.001544579 -0.004558734 0.004679559 0.000298852 0.000719352 -0.001296040 0.001063878 -0.001106995 0.000029953 0.001171577 -0.005250654 -0.000284128 0.000727591 -0.009639771 -0.000418659 0.001774199 -0.004335196 -0.005107295 -0.001780600 -0.003114303 0.004772723 -0.004366539 0.004356866 -0.001967617 -0.002313874 -0.003148790 -0.001263997 -0.002785069 0.001060129 0.000194551 0.000209025 -0.006584141 -0.000304849 0.001261509 0.003340063 0.000754327 0.002003739 -0.003300388 -0.000569452 0.005187862 0.000446779 0.000248265 0.023754743 0.005750319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.415096678961 -854.415127940879 -0.000031261918 -854.415127981057 -0.000000040178 -854.415128027251 -0.000000046194 -854.415128084239 -0.000000056988 -854.415128087658 -0.000000003419 -854.415128087957 -0.000000000299 -854.415128087962 -0.000000000005 -854.415128088 8 8.502601933364e+02 -4.798104391331e+03 1.687541670007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.087234 -14.040224 -14.038052 -14.003811 -13.998298 -9.999833 -9.981594 -9.964870 -9.952452 -9.943499 -9.940757 -9.928613 -9.912095 -9.906380 -9.904583 -9.903492 -9.901911 -9.901682 -9.898502 -9.893155 -0.977328 -0.914464 -0.874576 -0.811750 -0.798141 -0.754735 -0.740826 -0.722284 -0.678090 -0.672438 -0.664098 -0.615350 -0.605471 -0.580946 -0.576963 -0.546365 -0.538575 -0.532405 -0.505889 -0.481695 -0.463753 -0.455433 -0.436100 -0.429540 -0.425948 -0.415560 -0.409831 -0.401043 -0.394718 -0.382804 -0.382675 -0.380300 -0.369521 -0.368206 -0.348062 -0.337777 -0.323511 -0.317027 -0.315457 -0.309717 -0.301432 -0.297602 -0.295617 -0.264435 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08723 -14.04022 -14.03805 -14.00381 -13.99830 -9.99983 -9.98159 -9.96487 -9.95245 -9.94350 -9.94076 -9.92861 -9.91210 -9.90638 -9.90458 -9.90349 -9.90191 -9.90168 -9.89850 -9.89315 -0.97733 -0.91446 -0.87458 -0.81175 -0.79814 -0.75473 -0.74083 -0.72228 -0.67809 -0.67244 -0.66410 -0.61535 -0.60547 -0.58095 -0.57696 -0.54636 -0.53858 -0.53241 -0.50589 -0.48169 -0.46375 -0.45543 -0.43610 -0.42954 -0.42595 -0.41556 -0.40983 -0.40104 -0.39472 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15911 0.83116 0.82089 0.72226 0.96005 0.98125 1.17830 0.09591 0.15851 0.46514 1.15925 0.83091 0.83217 0.75160 0.99385 0.92944 1.13148 0.14603 0.09007 0.39889 1.16007 0.83000 0.91234 0.81920 0.98428 0.93789 0.89596 0.04768 0.13078 0.29059 1.15971 0.83037 0.88188 0.74267 1.07138 0.97594 0.89621 0.15891 0.04910 0.31453 1.15974 0.83030 0.88408 0.75922 1.09311 0.94613 0.89617 0.19326 -0.00038 0.30899 1.17429 0.81422 0.72202 0.63685 0.88431 0.89016 0.88541 0.13909 0.14505 0.13208 1.17432 0.81426 0.73381 0.62803 0.78365 0.88169 0.96738 0.03967 0.09068 0.21958 1.17418 0.81395 0.74262 0.45878 0.90540 0.90174 0.86305 -0.05315 -0.06224 0.25573 1.17431 0.81432 0.72538 0.59658 0.88154 0.89271 0.87654 0.11615 0.13215 0.13221 1.17439 0.81403 0.77487 0.25442 0.88601 0.89101 0.77822 -0.00466 0.02718 0.17828 1.17428 0.81406 0.76505 0.28452 0.87352 0.88060 0.83527 0.06915 -0.03549 0.19731 1.17432 0.81410 0.75842 0.55272 0.86739 0.93602 0.81337 0.11900 0.15080 0.23742 1.17437 0.81408 0.76646 0.30471 0.78905 0.96297 0.82684 -0.08566 -0.16696 0.20338 1.17426 0.81438 0.72482 0.68651 0.87912 0.90281 0.91937 0.15640 0.19548 0.22688 1.17435 0.81407 0.75225 0.55792 0.93566 0.93088 0.76142 0.03698 0.15628 0.23256 1.17435 0.81407 0.75116 0.55274 0.92104 0.93477 0.76910 0.05659 0.19183 0.23532 1.17447 0.81417 0.78406 0.46744 0.84396 0.96310 0.74830 0.21835 0.15235 0.20926 1.17441 0.81412 0.75474 0.53691 0.91605 0.93337 0.75492 0.00090 0.09663 0.24629 1.17442 0.81414 0.75506 0.52797 0.91889 0.92945 0.75590 0.02011 0.06448 0.24370 1.17441 0.81417 0.75515 0.53153 0.93703 0.90680 0.76107 0.14704 -0.02433 0.24454 0.51216 0.29086 0.51196 0.27503 0.51030 0.25190 0.51280 0.24717 0.51312 0.27915 0.51496 0.29263 0.49701 0.19076 0.51334 0.22832 0.51059 0.28126 0.51073 0.26683 0.51039 0.27827 0.50574 0.17766 0.51069 0.20448 0.51603 0.23793 0.51578 0.25822 0.51593 0.25729 0.51586 0.25650 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 37 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.372573 -0.263690 -0.008780 -0.080695 -0.070613 -0.423482 -0.333053 -0.000070 -0.341885 0.226247 0.141729 -0.423569 0.410764 -0.680019 -0.352355 -0.400977 -0.375472 -0.228347 -0.204115 -0.247407 0.196982 0.213013 0.237800 0.240031 0.207739 0.192404 0.312227 0.258341 0.208144 0.222438 0.211348 0.316600 0.284832 0.246041 0.226002 0.226779 0.227644 0.00000 -1.54291202e+00 -6.27520151e-01 -1.50163301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9217 -1.5950 -0.3817 4.2508 -93.1516 -116.5814 -122.3847 5.3833 2.6209 1.5144 17.5543 -5.8755 -11.6788 5.3833 2.6209 1.5144 35.3728 8.7456 -5.6424 26.2465 -8.5824 1.1483 -3.1779 3.8513 -1.3538 1.0854 -9565.2515 -1271.0678 -262.4824 -129.3944 95.0028 -45.4419 29.8071 20.0772 8.7138 -1911.6103 -1905.5889 -273.4385 23.4707 19.5645 -11.1554 0 -854.4151281 8.879E-9 2.046E-5 13.0512201,-4.3682869,-8.6829332,4.0023772,1.9485575,1.1259246 C01 [X(C15H17N5)] -1.542912 -0.6275202 -0.1501633 @ -0.000007770 -0.000028811 -0.000011506 -0.000023640 0.000043146 -0.000020475 -0.000044126 -0.000018402 0.000003309 -0.000012202 -0.000017349 0.000019382 -0.000047772 0.000022963 0.000021470 0.000017358 -0.000021811 0.000027619 -0.000010557 -0.000006969 0.000008878 -0.000035567 0.000047579 -0.000015758 0.000007386 0.000028203 -0.000027558 0.000012644 0.000023798 0.000006165 0.000064178 -0.000035350 0.000039985 0.000090770 -0.000040858 0.000004424 0.000013259 -0.000015278 -0.000005735 -0.000007718 -0.000001486 -0.000010028 -0.000031856 -0.000021938 0.000004729 -0.000033555 0.000016454 -0.000007323 0.000031999 -0.000010789 -0.000055313 0.000006617 0.000022487 0.000008908 0.000009122 -0.000007490 -0.000000524 0.000007967 -0.000002016 0.000001891 -0.000001080 0.000006209 0.000000899 -0.000005211 0.000007322 -0.000006496 0.000005960 0.000002891 -0.000004082 -0.000004953 0.000007880 -0.000006831 0.000004269 -0.000007906 -0.000000825 -0.000004738 -0.000011817 0.000005981 -0.000000314 0.000011170 0.000002922 -0.000023325 0.000017366 -0.000004078 0.000003831 0.000001200 -0.000004644 -0.000004385 -0.000007885 -0.000007430 0.000000331 -0.000004116 0.000001743 0.000010603 0.000007503 0.000002633 0.000009670 -0.000003782 -0.000001911 -0.000000350 -0.000001014 0.000024608 0.000000921 -0.000002664 0.000003882 0.000001286 0.000002241 -0.000000358 0.000000947 -0.000000682 0.000001449 250.19399999999985 AuxInfo=1/0/N:14,9,6,20,18,19,15,16,7,12,17,13,8,10,11,1,4,5,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:37NNN2N2N2CCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s6;;s6;s1s4s8;s2s5s8;s3s8;s2;s9;s13;s13;s4s5;s15;s16;s18s19;s6;s6;s7;s7;s9;s9;s1;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219760 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.19399999999985 0 1 AuxInfo=1/0/N:14,9,6,20,18,19,15,16,7,12,17,13,8,10,11,1,4,5,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:37NNN2N2N2CCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s6;;s6;s1s4s8;s2s5s8;s3s8;s2;s9;s13;s13;s4s5;s15;s16;s18s19;s6;s6;s7;s7;s9;s9;s1;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30818.inp" -scrdir="/scratch/" chk=000219760-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 000219760 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000091 0.000026 0.039772 0.013956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.078047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.8873732885 234 548 234 71 71 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 37 37 37 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 0 250.19399999999985 AuxInfo=1/0/N:14,9,6,20,18,19,15,16,7,12,17,13,8,10,11,1,4,5,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:37NNN2N2N2CCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s6;;s6;s1s4s8;s2s5s8;s3s8;s2;s9;s13;s13;s4s5;s15;s16;s18s19;s6;s6;s7;s7;s9;s9;s1;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727663 0.000000 4.526269 1.409609 0.000000 2.352509 4.125319 4.650893 0.000000 4.231829 2.490809 3.642879 2.458220 0.000000 2.484997 7.193033 6.850817 4.334202 6.581722 0.000000 1.476903 6.080208 5.987131 2.825452 5.155741 1.540796 0.000000 2.461306 2.266400 2.303171 2.427722 2.488460 4.932055 3.834151 0.000000 3.110073 7.456103 6.996142 5.011262 7.075087 1.547942 2.595288 5.293184 0.000000 1.369087 3.602480 3.729942 1.375443 2.863967 3.789922 2.504974 1.436437 4.342455 0.000000 3.719046 1.395937 2.308404 2.748263 1.371649 6.194964 4.939179 1.431753 6.579138 2.437133 0.000000 3.250377 2.208232 1.355075 3.840076 3.609064 5.511018 4.725894 1.432436 5.683691 2.681118 2.277281 0.000000 6.138880 1.435883 2.450904 5.280841 3.175808 8.612709 7.455973 3.681756 8.862586 4.956208 2.570090 3.562166 0.000000 4.516583 8.800703 8.196426 6.526693 8.581962 2.570042 3.962007 6.675295 1.543587 5.807134 8.013461 6.883753 10.213032 0.000000 6.779966 2.476785 3.751699 5.442437 3.029817 9.251430 7.952186 4.429339 9.581859 5.473776 3.061836 4.681169 1.417779 11.012740 0.000000 7.103543 2.457186 2.802715 6.550730 4.572535 9.527544 8.499974 4.665895 9.683206 6.047649 3.802614 4.135091 1.417389 10.936354 2.463515 0.000000 3.594442 3.626957 4.534600 1.368672 1.360864 5.699489 4.194086 2.722046 6.308620 2.351574 2.274465 4.108118 4.502788 7.837084 4.373457 5.876441 0.000000 8.189323 3.757924 4.889106 6.815304 4.372476 10.662014 9.360970 5.821155 10.971083 6.885023 4.470367 5.957246 2.438414 12.394298 1.411300 2.826291 5.683285 0.000000 8.456244 3.745981 4.212344 7.721141 5.544772 10.899545 9.825783 6.001415 11.058104 7.345132 5.002634 5.542378 2.440402 12.326196 2.831722 1.409647 6.896799 2.441166 0.000000 8.943793 4.261886 5.085346 7.845340 5.474288 11.422783 10.219776 6.496757 11.653699 7.715294 5.282224 6.327090 2.826104 13.007277 2.457348 2.454074 6.825954 1.413405 1.414777 0.000000 2.719048 7.236487 6.746073 4.802419 6.895989 1.110990 2.183291 5.025254 2.189245 4.060840 6.361568 5.398792 8.665991 2.800883 9.409637 9.482600 6.137860 10.810425 10.872659 11.485258 0.000000 3.417653 8.142555 7.883124 4.931564 7.305687 1.107306 2.154368 5.876650 2.175244 4.629269 7.065310 6.554860 9.545130 2.789368 10.096808 10.517635 6.291518 11.507018 11.873867 12.334180 1.771349 0.000000 2.109072 6.280134 6.352729 2.676463 5.060550 2.193333 1.105599 4.129964 2.821606 2.749152 5.051748 5.172728 7.593692 4.259234 7.955255 8.716990 3.972932 9.345449 9.995489 10.285788 3.107734 2.549509 0.000000 2.118178 6.352691 6.373132 2.883263 5.223897 2.192363 1.107664 4.190610 3.544077 2.848359 5.157714 5.174555 7.679126 4.755657 8.076657 8.775988 4.178474 9.468294 10.065555 10.384743 2.560289 2.439672 1.772241 0.000000 3.473556 7.660086 7.355197 4.942608 7.033067 2.175528 2.812864 5.545488 1.108231 4.511389 6.698017 6.101523 9.019908 2.183325 9.621649 9.919364 6.181890 10.996280 11.254565 11.754092 3.097037 2.521028 2.586812 3.786780 0.000000 2.801095 6.690030 6.119529 4.824883 6.612817 2.194148 2.852967 4.637940 1.108951 3.935032 5.955063 4.838286 8.084219 2.178848 8.899886 8.812509 6.034629 10.266417 10.190709 10.859415 2.563586 3.099194 3.147187 3.890936 1.770122 0.000000 1.020157 4.815830 4.312123 3.272875 4.829825 2.572593 2.155113 2.648673 2.973856 2.060812 4.056223 2.961013 6.251680 4.197343 7.077478 7.045516 4.407607 8.465608 8.438605 9.077502 2.488418 3.637505 2.919079 2.829373 3.591737 2.430088 0.000000 3.336222 3.235187 2.104094 4.520689 4.652297 5.259550 4.772648 2.291780 5.317629 3.210463 3.349089 1.089271 4.510573 6.342701 5.709863 4.869395 5.011814 6.939219 6.272121 7.189359 5.002538 6.344027 5.350382 5.304785 5.884071 4.402509 2.723408 0.000000 4.677349 8.849166 8.117217 6.875921 8.847837 2.841816 4.290730 6.762523 2.200394 6.012606 8.161223 6.804712 10.269752 1.106523 11.161104 10.904379 8.188591 12.536069 12.309249 13.072258 2.619241 3.160549 4.826266 4.981142 3.110768 2.550381 4.168910 6.137465 0.000000 5.195875 9.175361 8.524131 7.149303 9.076942 3.533741 4.787543 7.157875 2.201106 6.401354 8.467536 7.269234 10.552787 1.104946 11.384249 11.211259 8.401500 12.736795 12.582913 13.298217 3.820657 3.802924 4.945581 5.679858 2.529304 2.520623 4.831615 6.692672 1.786546 0.000000 5.115001 9.611184 9.093907 6.963015 9.171346 2.831790 4.268225 7.421697 2.197764 6.410618 8.724764 7.762728 11.028969 1.106254 11.751278 11.825253 8.301665 13.147084 13.211711 13.831886 3.153070 2.597175 4.480801 4.905777 2.548811 3.105759 4.945470 7.283533 1.785715 1.786208 0.000000 6.339501 2.699545 4.100956 4.711747 2.254320 8.762268 7.378496 4.175277 9.167293 4.982908 2.743532 4.758043 2.175378 10.648095 1.092620 3.447874 3.515054 2.188927 3.924239 3.453508 9.004406 9.532632 7.295751 7.441655 9.133571 8.584631 6.781924 5.838637 10.866737 11.064944 11.311146 0.000000 6.928979 2.661247 2.413511 6.747648 5.068215 9.262337 8.379009 4.600065 9.346823 6.032971 4.053845 3.755782 2.170583 10.502476 3.444851 1.092091 6.278629 3.918214 2.187722 3.451280 9.131722 10.296546 8.688426 8.719165 9.672297 8.418293 6.716429 4.286126 10.391448 10.743581 11.440027 4.336969 0.000000 4.439186 4.548496 5.565818 2.088086 2.087444 6.296321 4.764801 3.816187 6.957517 3.320332 3.267395 5.199731 5.231830 8.485065 4.832793 6.641590 1.094433 6.014349 7.532584 7.274604 6.822653 6.740686 4.384470 4.622436 6.714542 6.807086 5.333139 6.104967 8.912103 9.064116 8.844337 3.834025 7.154328 0.000000 8.815686 4.639384 5.864574 7.213775 4.761437 11.258131 9.888683 6.544055 11.613205 7.471738 5.135932 6.846238 3.428518 13.076137 2.166495 3.921987 5.971959 1.095708 3.436737 2.179324 11.467459 12.042997 9.794461 9.936714 11.568757 10.970670 9.188262 7.866304 13.272701 13.437663 13.777146 2.512245 5.013868 6.109008 0.000000 9.253549 4.622192 4.840126 8.688158 6.585699 11.656152 10.661431 6.827870 11.759320 8.214942 5.946069 6.194943 3.431046 12.961099 3.927385 2.167403 7.927537 3.436661 1.095672 2.180810 11.571807 12.661244 10.877396 10.932149 12.002943 10.844345 9.143993 6.796158 12.889256 13.177102 13.886867 5.019873 2.515144 8.598858 4.346432 0.000000 10.034153 5.357279 6.152437 8.882054 6.478300 12.513893 11.299273 7.590058 12.739714 8.796126 6.360147 7.411239 3.921506 14.093789 3.448898 3.445935 7.815916 2.182272 2.182975 1.095402 12.578814 13.419352 11.346741 11.449024 12.824612 11.941558 10.172838 8.254189 14.161079 14.370833 14.920676 4.360005 4.358777 8.192399 2.515659 2.516620 0.000000 C15H17N5 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 0 250.19399999999985 AuxInfo=1/0/N:14,9,6,20,18,19,15,16,7,12,17,13,8,10,11,1,4,5,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:37NNN2N2N2CCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s1s6;;s6;s1s4s8;s2s5s8;s3s8;s2;s9;s13;s13;s4s5;s15;s16;s18s19;s6;s6;s7;s7;s9;s9;s1;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0327847 0.1301966 0.1179613 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= 11935 NPrTT= 61197 LenC2= 9854 LenP2D= 31332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -854.104002491975 -854.146200711072 -0.042198219097 -854.347933269265 -0.201732558193 -854.334652691021 0.013280578244 -854.405978991534 -0.071326300514 -854.413985530644 -0.008006539109 -854.414934439229 -0.000948908585 -854.415025415412 -0.000090976183 -854.415039056513 -0.000013641101 -854.415130052021 -0.000090995509 -854.415129594211 0.000000457811 -854.415130448226 -0.000000854016 -854.415130518312 -0.000000070086 -854.415130541128 -0.000000022816 -854.415130542751 -0.000000001623 -854.415130542938 -0.000000000186 -854.415130542997 -0.000000000059 -854.415130543023 -0.000000000026 -854.415130543 18 8.502601780094e+02 -4.798104342573e+03 1.687541660732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501142. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 7.47D+02 1.91D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.61D+02 2.73D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.11D+00 1.17D-01. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.62D-04 2.17D-03. 76 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.20D-07 3.12D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.21D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.71D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.868 -8.855 197.371 12.812 10.461 99.018 567.162 -21.647 428.145 32.103 37.165 158.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2645.200S 2017-11-28T00:36:33.000+01:00 -14.08724 -14.04023 -14.03805 -14.00381 -13.99830 -9.99983 -9.98159 -9.96487 -9.95245 -9.94350 -9.94076 -9.92861 -9.91210 -9.90638 -9.90458 -9.90349 -9.90191 -9.90168 -9.89850 -9.89316 -0.97733 -0.91447 -0.87458 -0.81175 -0.79814 -0.75473 -0.74083 -0.72228 -0.67809 -0.67244 -0.66410 -0.61535 -0.60547 -0.58095 -0.57696 -0.54636 -0.53858 -0.53240 -0.50589 -0.48169 -0.46375 -0.45543 -0.43610 -0.42954 -0.42595 -0.41556 -0.40983 -0.40104 -0.39472 -0.38280 -0.38268 -0.38030 -0.36952 -0.36821 -0.34806 -0.33778 -0.32351 -0.31703 -0.31546 -0.30972 -0.30143 -0.29760 -0.29562 -0.26444 -0.25792 -0.25264 -0.23951 -0.22317 -0.20859 -0.20764 -0.19506 -0.07833 -0.05093 -0.03569 -0.02309 0.00524 0.03466 0.07483 0.08061 0.08914 0.09371 0.09831 0.10451 0.11212 0.11477 0.11786 0.12773 0.13383 0.13783 0.14298 0.14710 0.14854 0.15316 0.15718 0.16594 0.16921 0.17327 0.18039 0.19098 0.19331 0.19895 0.21166 0.21987 0.22038 0.22479 0.23133 0.23678 0.23767 0.24713 0.25189 0.26132 0.26349 0.26714 0.27362 0.27953 0.28251 0.28469 0.29236 0.29415 0.30242 0.30394 0.30986 0.31681 0.32548 0.33149 0.33726 0.33903 0.34982 0.35693 0.36364 0.36880 0.37186 0.37504 0.38382 0.39173 0.39423 0.39743 0.40377 0.40652 0.41187 0.41539 0.42404 0.43924 0.44116 0.45027 0.45654 0.46831 0.47701 0.48181 0.48501 0.49260 0.52943 0.54446 0.55810 0.56868 0.57569 0.58351 0.59298 0.60339 0.62186 0.62562 0.62873 0.63438 0.65371 0.66638 0.67654 0.69322 0.70929 0.71489 0.72805 0.74754 0.78320 0.79859 0.83158 0.84453 0.84836 0.87803 0.90303 0.91030 0.92175 0.93870 0.94603 0.95731 0.97219 0.98347 0.99433 0.99705 1.00966 1.02834 1.03719 1.05327 1.07855 1.08425 1.08687 1.10359 1.11619 1.13042 1.14121 1.15048 1.18239 1.19116 1.19935 1.22979 1.23857 1.26165 1.31545 1.35248 1.40190 1.41848 1.43575 1.48463 1.48998 1.52467 1.56825 22.28908 22.35619 22.48415 22.48851 22.55987 22.56358 22.57493 22.58040 22.60329 22.63071 22.63857 22.65158 22.68726 22.72302 22.77793 31.46528 31.48433 31.49960 31.54391 31.56785 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 37 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.372561 -0.263693 -0.008781 -0.080714 -0.070622 -0.423443 -0.333110 -0.000075 -0.341892 0.226250 0.141749 -0.423571 0.410740 -0.680049 -0.352367 -0.400967 -0.375446 -0.228351 -0.204113 -0.247392 0.196978 0.213010 0.237816 0.240034 0.207745 0.192410 0.312230 0.258340 0.208149 0.222439 0.211355 0.316604 0.284833 0.246044 0.226002 0.226780 0.227634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N N C C C C C C C C C C C C C C C -0.060331 -0.263693 -0.008781 -0.080714 -0.070622 -0.013454 0.144740 -0.000075 0.058264 0.226250 0.141749 -0.165230 0.410740 -0.038106 -0.035763 -0.116133 -0.129402 -0.002349 0.022668 -0.019758 0.00000 -1.55095446e+00 -6.01120049e-01 -1.73856053e-01 3.35867989e+02 -8.85452433e+00 1.97370825e+02 1.28118011e+01 1.04612318e+01 9.90176116e+01 -2.6549 0.0004 0.0007 0.0008 4.2117 7.8178 18.8313 33.0317 44.8035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2956 33.0288 44.8015 50.5445 75.2258 94.6599 124.1000 154.0297 173.9579 204.4611 224.2108 241.2295 249.3407 282.6052 301.0701 309.2618 318.8337 405.2727 411.3194 443.3334 462.1250 505.4373 519.6463 558.4775 595.4943 615.4766 634.9935 642.4559 674.8480 702.8760 703.2290 731.4573 752.6643 771.8118 785.5713 820.6283 828.9092 838.5481 861.5332 878.3257 936.2922 940.3815 941.6242 947.5449 974.7162 987.2439 992.7424 1007.1078 1020.3994 1034.6953 1040.7560 1059.4060 1094.5806 1099.0372 1125.5281 1136.3457 1164.8714 1171.3212 1189.4637 1219.4777 1227.0836 1249.6195 1257.3975 1290.6459 1304.4248 1308.7315 1325.0415 1331.7930 1336.8964 1358.7420 1362.3281 1382.4556 1393.6842 1395.4180 1400.9415 1433.1105 1451.3788 1464.4136 1474.8077 1478.9943 1484.7618 1487.2751 1489.0115 1493.6745 1527.3475 1596.3034 1598.6652 1614.3552 2963.0239 2973.8298 2974.7999 2987.4041 3013.7214 3037.2080 3048.1315 3070.8547 3077.1665 3129.0383 3141.2174 3158.1010 3159.6651 3171.8485 3187.6050 3207.8130 3569.4409 3.8902 4.0572 4.2470 3.9055 1.8142 3.9591 4.7447 4.2839 3.6548 6.8372 1.5139 2.4969 1.8227 5.8771 5.5433 3.3861 4.9532 5.2885 2.9778 1.1935 3.1893 3.3627 4.9176 3.8040 7.9064 6.5992 6.0542 7.5891 10.6589 2.1338 6.4530 1.3332 3.2714 1.6452 3.4189 1.8829 1.7210 1.7174 1.2460 5.0444 1.4518 2.5431 1.4069 1.4345 3.0385 6.2105 1.3427 1.3008 3.1714 3.9039 2.7035 2.2925 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