Gaussian 09 GINC-KIMIK2023 CBGUSER 000278794 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.58499999999987 0 1 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7303.inp" -scrdir="/scratch/" chk=000278794.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 000278794 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 35 16 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 2 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 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 18 17 11 28 13 29 14 30 10 15 27 15 18 16 31 32 17 18 11 12 14 19 12 13 20 13 21 22 23 24 25 26 16 17 33 1.7199 1.4324 0.9816 1.4281 0.9917 1.4338 0.9764 1.4821 1.3693 1.0267 1.3899 1.3592 1.4409 1.0213 1.0213 1.3611 1.3649 1.5468 1.5421 1.5398 1.1124 1.5418 1.5605 1.1246 1.5488 1.1118 1.105 1.1105 1.1099 1.1059 1.1049 1.4457 1.3984 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 10 10 15 15 16 16 31 17 11 11 11 12 12 14 5 5 5 12 12 13 2 2 2 9 9 13 9 9 9 10 10 22 3 3 3 10 10 11 4 4 4 9 9 25 5 5 6 7 7 15 1 1 8 6 6 8 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 29 30 15 27 27 18 31 32 32 18 12 14 19 14 19 19 12 13 20 13 20 20 9 13 21 13 21 21 10 22 23 22 23 23 10 11 24 11 24 24 9 25 26 25 26 26 6 16 16 15 17 17 8 16 16 8 33 33 109.9997 109.6868 110.7325 122.4229 118.5753 118.8381 117.7214 110.2759 110.3534 107.3052 116.0342 105.1776 110.8432 110.1034 111.3629 110.2702 109.0431 110.6246 111.297 108.7907 106.7868 110.6608 108.6611 107.146 110.6323 109.2153 106.1907 112.7732 110.8016 107.7454 110.7164 110.174 109.8803 113.1282 105.2186 110.1796 105.5768 109.2616 106.4746 113.0643 111.9998 110.1967 103.1643 110.3351 112.2691 111.4899 109.0809 118.8816 121.0951 120.0209 118.2665 125.4831 116.2493 117.4355 118.4136 124.1508 125.8084 117.2011 116.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 30 30 30 15 15 15 27 27 27 10 10 27 27 18 18 15 15 31 31 32 32 18 18 17 17 12 12 12 14 14 14 19 19 19 11 11 11 14 14 14 19 19 19 11 11 11 12 12 12 19 19 19 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 2 2 2 9 9 9 21 21 21 5 5 6 6 7 7 15 15 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 13 13 13 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 18 18 16 16 16 16 17 17 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 9 13 21 10 11 24 9 25 26 12 13 20 12 13 20 6 16 6 16 5 16 8 33 15 17 15 17 1 16 6 33 2 13 21 2 13 21 2 13 21 10 22 23 10 22 23 10 22 23 4 25 26 4 25 26 4 25 26 9 22 23 9 22 23 9 22 23 3 11 24 3 11 24 3 11 24 3 10 24 3 10 24 3 10 24 7 17 7 17 1 8 1 8 174.6184 -70.0431 52.1715 62.0824 176.6718 -62.707 69.9275 -170.0248 -53.6192 -169.0413 72.4088 -47.2869 15.6654 -102.8845 137.4198 -0.65 178.7869 174.6314 -5.9316 177.981 -1.4622 0.8234 -179.4255 -117.1616 63.2306 124.461 -55.1468 179.5875 -0.3271 0.0775 -179.6741 146.4923 28.2263 -93.3046 26.0181 -92.2479 146.2212 -94.721 147.0129 25.4821 -23.4519 96.7305 -147.2966 96.6791 -143.1385 -27.1657 -142.1266 -21.9442 94.0286 172.7023 58.3174 -64.4252 55.9756 -58.4092 178.8482 -65.9325 179.6827 56.9401 -111.5786 127.7128 10.4559 9.6789 -111.0296 131.7135 127.7742 7.0656 -110.1913 -117.2694 128.7124 5.3109 121.901 7.8828 -115.5187 2.5032 -111.515 125.0835 104.5407 -138.3371 -14.2743 -139.5248 -22.4026 101.6603 -16.7403 100.3818 -135.5553 2.1506 -178.2054 -178.4188 1.2251 -0.6116 179.3023 179.7736 -0.3126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8970 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.61D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00240 0.00367 0.00526 0.00735 0.01091 0.01242 0.01339 0.01619 0.01629 0.01757 0.01975 0.02033 0.02150 0.02159 0.02186 0.02335 0.02878 0.03766 0.03979 0.04274 0.04392 0.04730 0.04780 0.04980 0.05094 0.05217 0.05329 0.05529 0.05725 0.05849 0.06151 0.06260 0.07407 0.07982 0.08090 0.10014 0.11682 0.13191 0.13784 0.14591 0.15368 0.15499 0.15904 0.16002 0.16040 0.16271 0.16581 0.18347 0.19035 0.21516 0.22188 0.23251 0.23585 0.24805 0.25011 0.25236 0.25858 0.26013 0.26851 0.27675 0.28011 0.28533 0.28918 0.29266 0.31222 0.32377 0.32401 0.32544 0.32689 0.33111 0.33149 0.33186 0.33297 0.33632 0.37939 0.38269 0.39717 0.40640 0.43250 0.43285 0.44151 0.44434 0.45754 0.46517 0.48608 0.50296 0.50989 0.51497 0.51994 0.52301 0.54446 0.78662 RFO step: Lambda=-9.10471483D-08. 1 2 0.00109060 0.00000055 0.00000045 0.00000033 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 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 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 3.47464 2.76131 1.87296 2.74080 1.92633 2.79005 1.87180 2.79038 2.60820 1.93248 2.59139 2.58200 2.63263 1.92691 1.92847 2.54126 2.55965 2.92352 2.95315 2.92138 2.09211 2.95584 2.95067 2.09447 2.90634 2.10217 2.08529 2.09222 2.10451 2.08379 2.08877 2.73813 2.66321 2.06366 1.87503 1.82429 1.89786 2.15719 2.04610 2.05146 2.05972 2.08167 2.04884 2.04148 2.03176 1.80374 1.95866 1.92944 1.95165 1.93609 1.88454 1.94515 2.01423 1.87532 1.84269 1.93130 1.85332 1.93786 1.98718 1.92366 1.82421 1.92064 1.86661 1.86429 1.94528 1.90310 1.92477 1.96661 1.86104 1.98390 1.91340 1.93742 1.79771 1.91087 1.91527 1.94153 1.81624 1.94769 1.94429 1.92250 1.88884 2.09162 2.08141 2.11008 2.10893 2.17696 1.99683 2.05028 2.05008 2.18278 2.18225 2.04823 2.05256 -3.02830 -0.97530 1.12203 0.84229 2.84337 -1.32099 1.20640 -2.98132 -0.94840 -3.08860 1.09319 -0.97006 0.31370 -1.78770 2.43223 -0.14845 2.98017 2.73169 -0.42286 -3.12758 0.02720 0.03922 -3.12105 -0.57741 2.59864 3.06762 -0.03951 -3.13273 -0.00107 -0.05270 3.10762 2.80439 0.65459 -1.34420 0.69885 -1.45095 2.83345 -1.40619 2.72720 0.72842 -0.33844 1.76506 -2.46829 1.77186 -2.40783 -0.35799 -2.40644 -0.30294 1.74690 3.04507 1.02719 -1.06901 1.02734 -0.99054 -3.08674 -1.10732 -3.12520 1.06178 -2.29282 1.87380 -0.20345 -0.09333 -2.20990 1.99603 1.90474 -0.21183 -2.28908 -1.56659 2.64783 0.61102 2.56021 0.49144 -1.54537 0.50888 -1.55989 2.68649 1.33287 -2.83292 -0.79924 -2.83281 -0.71541 1.31827 -0.79630 1.32110 -2.92841 -0.02730 3.08319 3.10119 -0.07150 0.01707 -3.11459 -3.09202 0.05950 -0.00002 0.00008 0.00000 0.00007 0.00001 0.00000 -0.00003 0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 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0.00009 0.00006 -0.00038 -0.00042 -0.00044 -0.00043 -0.00046 -0.00048 -0.00037 -0.00040 -0.00042 0.00008 0.00006 0.00006 0.00012 0.00010 0.00010 0.00009 0.00007 0.00006 0.00064 0.00069 0.00070 0.00050 0.00056 0.00056 0.00057 0.00062 0.00063 -0.00047 -0.00049 -0.00052 -0.00039 -0.00042 -0.00045 -0.00047 -0.00050 -0.00053 0.00016 0.00020 0.00022 0.00014 0.00018 0.00020 0.00017 0.00020 0.00023 0.00028 0.00016 0.00017 0.00005 0.00006 -0.00031 0.00018 -0.00019 -0.00008 0.00016 0.00001 0.00011 -0.00004 0.00003 -0.00006 0.00003 -0.00007 0.00002 -0.00003 0.00004 0.00008 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00007 -0.00007 -0.00003 0.00010 0.00000 -0.00008 -0.00013 -0.00003 0.00002 -0.00003 -0.00008 -0.00001 0.00002 0.00010 -0.00003 0.00000 -0.00016 -0.00004 0.00004 0.00015 -0.00003 -0.00003 -0.00002 0.00006 -0.00001 -0.00010 -0.00001 -0.00003 0.00010 0.00004 -0.00001 -0.00009 -0.00002 0.00006 -0.00025 0.00003 -0.00004 -0.00001 0.00021 -0.00003 -0.00007 0.00000 0.00001 -0.00004 0.00013 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-0.00040 -0.00028 0.00050 -0.00040 0.00038 -0.00008 0.00021 0.00001 0.00018 -0.00004 0.00004 -0.00006 0.00004 -0.00007 0.00002 -0.00004 0.00005 0.00008 0.00001 -0.00003 0.00003 -0.00005 -0.00001 0.00007 -0.00009 -0.00004 0.00010 0.00002 -0.00008 -0.00014 -0.00004 0.00002 -0.00003 -0.00010 -0.00001 0.00003 0.00009 -0.00003 0.00000 -0.00020 0.00006 0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 -0.00006 0.00007 0.00005 0.00004 -0.00011 0.00001 0.00005 -0.00036 0.00006 -0.00002 0.00004 0.00024 -0.00004 -0.00011 0.00001 0.00003 -0.00002 0.00014 0.00001 -0.00018 0.00009 -0.00006 0.00014 -0.00001 0.00002 -0.00011 -0.00011 0.00027 -0.00007 0.00003 -0.00006 -0.00012 -0.00002 0.00010 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00013 0.00011 0.00067 0.00060 0.00071 0.00138 0.00165 0.00154 0.00007 0.00009 0.00003 -0.00037 -0.00012 -0.00025 -0.00067 -0.00042 -0.00055 0.00019 -0.00015 0.00050 0.00016 -0.00029 0.00005 0.00048 -0.00075 0.00059 0.00059 0.00072 0.00072 0.00067 0.00026 -0.00063 0.00061 0.00005 0.00019 0.00002 0.00000 0.00014 -0.00002 -0.00009 0.00005 -0.00012 -0.00077 -0.00094 -0.00100 -0.00071 -0.00088 -0.00094 -0.00074 -0.00091 -0.00097 -0.00001 0.00011 -0.00003 0.00000 0.00012 -0.00002 0.00010 0.00022 0.00008 0.00151 0.00176 0.00171 0.00108 0.00132 0.00128 0.00137 0.00162 0.00157 -0.00105 -0.00109 -0.00124 -0.00087 -0.00091 -0.00105 -0.00101 -0.00105 -0.00120 0.00039 0.00050 0.00058 0.00029 0.00041 0.00049 0.00034 0.00045 0.00053 -0.00001 -0.00001 -0.00035 -0.00035 -0.00022 0.00019 -0.00022 0.00019 3.47455 2.76152 1.87296 2.74098 1.92629 2.79009 1.87174 2.79042 2.60814 1.93250 2.59135 2.58205 2.63271 1.92692 1.92844 2.54129 2.55960 2.92351 2.95321 2.92130 2.09207 2.95595 2.95069 2.09439 2.90620 2.10213 2.08531 2.09218 2.10441 2.08378 2.08879 2.73822 2.66318 2.06366 1.87483 1.82435 1.89789 2.15724 2.04613 2.05145 2.05970 2.08171 2.04883 2.04140 2.03176 1.80368 1.95873 1.92949 1.95169 1.93598 1.88454 1.94520 2.01387 1.87538 1.84267 1.93134 1.85356 1.93783 1.98707 1.92367 1.82423 1.92062 1.86675 1.86430 1.94510 1.90320 1.92471 1.96675 1.86103 1.98391 1.91328 1.93731 1.79798 1.91080 1.91530 1.94147 1.81612 1.94767 1.94438 1.92258 1.88886 2.09162 2.08140 2.11009 2.10890 2.17703 1.99680 2.05025 2.05010 2.18279 2.18225 2.04810 2.05267 -3.02764 -0.97470 1.12275 0.84367 2.84502 -1.31944 1.20647 -2.98123 -0.94837 -3.08897 1.09308 -0.97031 0.31302 -1.78812 2.43168 -0.14827 2.98002 2.73219 -0.42270 -3.12787 0.02725 0.03969 -3.12180 -0.57683 2.59923 3.06834 -0.03879 -3.13206 -0.00081 -0.05332 3.10822 2.80443 0.65477 -1.34418 0.69885 -1.45081 2.83342 -1.40628 2.72725 0.72830 -0.33921 1.76411 -2.46929 1.77115 -2.40871 -0.35893 -2.40718 -0.30385 1.74592 3.04505 1.02730 -1.06904 1.02733 -0.99042 -3.08676 -1.10723 -3.12498 1.06186 -2.29131 1.87556 -0.20174 -0.09226 -2.20858 1.99731 1.90611 -0.21021 -2.28751 -1.56764 2.64674 0.60978 2.55934 0.49054 -1.54642 0.50787 -1.56094 2.68528 1.33325 -2.83242 -0.79866 -2.83251 -0.71501 1.31875 -0.79596 1.32155 -2.92787 -0.02731 3.08318 3.10084 -0.07185 0.01685 -3.11439 -3.09224 0.05970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.003923 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 18 17 11 28 13 29 14 30 10 15 27 15 18 16 31 32 17 18 11 12 14 19 12 13 20 13 21 22 23 24 25 26 16 17 33 1.8387 1.4612 0.9911 1.4504 1.0194 1.4764 0.9905 1.4766 1.3802 1.0226 1.3713 1.3663 1.3931 1.0197 1.0205 1.3448 1.3545 1.5471 1.5627 1.5459 1.1071 1.5642 1.5614 1.1083 1.538 1.1124 1.1035 1.1072 1.1137 1.1027 1.1053 1.449 1.4093 1.092 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 13 14 10 10 15 15 16 16 31 17 11 11 11 12 12 14 5 5 5 12 12 13 2 2 2 9 9 13 9 9 9 10 10 22 3 3 3 10 10 11 4 4 4 9 9 25 5 5 6 7 7 15 1 1 8 6 6 8 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 29 30 15 27 27 18 31 32 32 18 12 14 19 14 19 19 12 13 20 13 20 20 9 13 21 13 21 21 10 22 23 22 23 23 10 11 24 11 24 24 9 25 26 25 26 26 6 16 16 15 17 17 8 16 16 8 33 33 107.4315 104.524 108.7396 123.5979 117.2328 117.5399 118.0134 119.2708 117.3902 116.9681 116.4114 103.3467 112.2231 110.5486 111.8213 110.9298 107.9759 111.4489 115.4069 107.4478 105.5786 110.6556 106.1872 111.0314 113.8569 110.2176 104.5193 110.0446 106.9488 106.8158 111.4565 109.0398 110.2814 112.6783 106.6295 113.6688 109.6295 111.0059 103.0012 109.4846 109.7368 111.2415 104.063 111.5943 111.3994 110.1513 108.2224 119.8412 119.2558 120.8987 120.8326 124.7309 114.4101 117.4725 117.4611 125.0641 125.0336 117.3552 117.603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 29 29 29 30 30 30 15 15 15 27 27 27 10 10 27 27 18 18 15 15 31 31 32 32 18 18 17 17 12 12 12 14 14 14 19 19 19 11 11 11 14 14 14 19 19 19 11 11 11 12 12 12 19 19 19 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 2 2 2 9 9 9 21 21 21 5 5 6 6 7 7 15 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 11 11 11 13 13 13 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 18 18 16 16 16 16 17 17 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 9 13 21 10 11 24 9 25 26 12 13 20 12 13 20 6 16 6 16 5 16 8 33 15 17 15 17 1 16 6 33 2 13 21 2 13 21 2 13 21 10 22 23 10 22 23 10 22 23 4 25 26 4 25 26 4 25 26 9 22 23 9 22 23 9 22 23 3 11 24 3 11 24 3 11 24 3 10 24 3 10 24 3 10 24 7 17 7 17 1 8 1 -173.509 -55.8808 64.2878 48.2598 162.9129 -75.6869 69.1215 -170.8172 -54.3393 -176.9636 62.6354 -55.5806 17.9735 -102.4276 139.3565 -8.5058 170.7513 156.5146 -24.2283 -179.1969 1.5584 2.247 -178.8231 -33.0834 148.8911 175.7617 -2.2638 -179.4925 -0.0615 -3.0193 178.0532 160.6794 37.505 -77.0169 40.041 -83.1335 162.3447 -80.5685 156.257 41.7352 -19.3912 101.1303 -141.4227 101.5201 -137.9584 -20.5115 -137.8787 -17.3572 100.0897 174.4694 58.8538 -61.2499 58.862 -56.7537 -176.8574 -63.445 -179.0607 60.8356 -131.3689 107.3608 -11.6569 -5.3476 -126.6179 114.3643 109.1335 -12.1367 -131.1545 -89.759 151.7094 35.0086 146.6893 28.1576 -88.5432 29.1568 -89.3749 153.9244 76.3677 -162.3146 -45.7931 -162.3079 -40.9902 75.5312 -45.6245 75.6932 -167.7854 -1.564 176.654 177.685 -4.0969 0.9783 -178.4527 -177.1599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.58499999999987 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.837408 0.000000 7.505302 3.248704 0.000000 8.633936 4.019993 5.755749 0.000000 5.134904 4.448765 3.480717 4.226573 0.000000 4.479848 5.500534 3.206242 6.493031 2.375985 0.000000 3.071976 6.651358 6.047537 5.642023 2.837297 3.752854 0.000000 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22403 0.97455 1.00969 1.09323 0.90446 1.79085 1.79758 1.80028 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0.73257 0.91338 0.11139 0.01043 0.18354 1.17440 0.81418 0.74553 0.61449 0.97524 0.73997 0.87578 0.31785 0.06163 0.08934 1.17442 0.81409 0.77698 0.26563 0.88472 0.87838 0.78472 0.01842 -0.00775 0.17846 1.17426 0.81408 0.74698 0.33822 0.90057 0.83287 0.86584 -0.02061 0.04837 0.22890 1.17436 0.81399 0.75851 0.58899 0.86545 0.89089 0.82561 0.09844 0.03694 0.22781 1.17448 0.81423 0.78385 0.47805 0.83906 0.95976 0.75261 0.20236 0.14525 0.20318 0.51664 0.24818 0.50488 0.21559 0.51303 0.22855 0.51481 0.24918 0.50670 0.24167 0.51394 0.23343 0.51730 0.26576 0.51468 0.24306 0.48073 0.16732 0.49048 0.15554 0.47546 0.15791 0.49595 0.16812 0.49845 0.19999 0.49835 0.20115 0.51062 0.24394 -2.3995 -1.6179 0.8285 3.0102 -117.4299 -113.1228 -109.8807 -6.7596 -3.0491 -3.1050 -3.9521 0.3550 3.5971 -6.7596 -3.0491 -3.1050 -222.8361 50.2550 17.3534 8.3497 -36.9594 36.3508 -27.2962 16.4214 4.1133 21.3972 -6417.9647 -1527.6124 -449.9552 32.5293 49.0205 16.0751 -52.3041 98.0844 -41.0141 -1164.2456 -1103.6495 -300.9631 -57.0923 36.5823 -21.8477 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 0 259.58499999999987 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.580364 0.000000 7.241768 3.104193 0.000000 9.325665 4.263828 5.817572 0.000000 5.224069 4.914306 3.352842 4.681175 0.000000 4.577557 5.488642 2.734998 6.711734 2.380970 0.000000 3.089567 7.591268 5.865476 6.502233 2.837699 3.721444 0.000000 2.733239 7.748468 5.009270 8.630929 4.170026 2.413793 3.727734 0.000000 8.821374 2.480147 3.718908 2.494715 3.657635 5.209922 6.267703 7.481908 0.000000 6.587483 3.758499 2.521888 4.213210 1.476606 2.885522 4.300990 5.135888 2.510588 0.000000 8.680902 1.461223 2.442870 3.869797 3.741807 4.559495 6.534394 6.924017 1.547059 2.425678 0.000000 7.705484 3.741910 3.735340 3.003084 2.513191 4.422874 5.022900 6.577483 1.562738 1.564164 2.439618 0.000000 7.205655 2.513641 1.450369 4.384631 2.568434 3.073552 5.289780 5.401983 2.439625 1.561429 1.537969 2.489276 0.000000 8.989056 2.823960 4.551573 1.476430 4.167278 5.837376 6.408753 7.907054 1.545928 3.444899 2.567565 2.574504 3.176818 0.000000 4.106061 5.685308 3.469548 5.963880 1.380202 1.371305 2.471733 2.790190 4.866825 2.518102 4.632494 3.833135 3.207806 5.346294 0.000000 2.785123 7.020673 4.878992 6.768552 2.441133 2.453702 1.393129 2.443798 6.067711 3.823792 6.002054 4.928156 4.596462 6.367101 1.448957 0.000000 1.838698 7.873235 5.418619 8.061614 3.674805 2.739059 2.482761 1.344776 7.234851 4.919487 6.954587 6.183328 5.459715 7.545744 2.402799 1.409312 0.000000 3.988209 6.631904 3.747340 8.000371 3.614604 1.366336 4.150356 1.354509 6.556692 4.250431 5.823399 5.783163 4.333827 7.121611 2.346782 2.757563 2.294249 0.000000 9.807571 2.919474 4.515199 2.752362 4.596348 6.154763 7.176416 8.465522 1.107099 3.379273 2.195772 2.214472 3.391909 2.161471 5.834665 7.033169 8.223078 7.507156 0.000000 6.752027 4.266722 2.538412 5.129054 2.095283 2.849321 4.694844 5.109179 3.181993 1.108345 2.873370 2.213168 2.152067 4.371175 2.772025 4.084321 5.041463 4.132128 3.827860 0.000000 9.106938 2.120414 2.546637 4.674221 4.197190 4.790710 7.034541 7.202490 2.193311 2.747109 1.112423 2.816038 2.144838 3.507947 5.014040 6.430974 7.331479 6.018781 2.432716 2.757189 0.000000 8.208622 4.412371 4.312194 3.649522 3.161080 4.962851 5.510789 7.098566 2.218433 2.204745 3.052246 1.103490 3.284630 3.429362 4.411322 5.461892 6.709731 6.295664 2.382268 2.347878 3.049170 0.000000 7.475375 4.453037 4.556892 2.507019 2.566763 4.815376 4.584531 6.731031 2.190160 2.237808 3.320775 1.107153 3.222326 2.565978 3.944422 4.779701 6.130959 6.128369 2.814854 3.031090 3.863852 1.772782 0.000000 6.936546 2.684491 2.121744 4.172639 2.678408 3.241446 5.079330 5.313855 2.802866 2.199620 2.182289 2.971264 1.113658 2.962927 3.226355 4.450167 5.290000 4.394707 3.866321 3.044456 3.069471 3.958778 3.381243 0.000000 8.152698 3.061578 4.270441 2.046209 3.672439 5.240028 5.715845 7.144230 2.202223 3.263897 2.828802 2.814646 2.904893 1.102692 4.712459 5.643084 6.762519 6.448122 3.093345 4.315168 3.892990 3.850138 2.663888 2.341457 0.000000 9.874825 2.515845 4.927962 2.145416 5.128273 6.562523 7.415306 8.660758 2.188373 4.304399 2.829752 3.532115 3.709297 1.105328 6.223713 7.294704 8.400612 7.807434 2.503246 5.163590 3.738931 4.304540 3.651412 3.457734 1.788842 0.000000 5.289279 5.277498 4.200379 4.194226 1.022625 3.262466 2.520636 4.727021 3.755866 2.146652 4.183511 2.600173 3.194304 3.961687 2.062986 2.624717 3.987445 4.387111 4.680639 2.930528 4.778101 3.312260 2.207188 3.067378 3.410950 4.994308 0.000000 9.564684 0.991126 2.759717 5.198017 5.202479 5.331750 7.852260 7.529611 3.323290 4.090223 1.996296 4.395989 2.654372 3.735336 5.759949 7.121721 7.820290 6.348079 3.797351 4.463003 2.391225 5.045193 5.171715 2.850474 3.800759 3.446223 5.698629 0.000000 6.314828 4.045518 1.019368 6.274629 2.976841 1.774127 5.189847 4.009959 4.345407 2.565553 3.277980 4.028393 1.970846 5.124028 2.728224 4.077172 4.483748 2.734616 5.211856 2.489049 3.401028 4.590720 4.730060 2.445264 4.701011 5.634140 3.907021 3.732976 0.000000 10.210308 4.518785 6.352768 0.990512 5.423941 7.448931 7.335361 9.459847 2.745446 4.787553 4.182381 3.413820 4.963242 2.024998 6.748438 7.605612 8.916192 8.770632 2.590528 5.585301 4.836908 3.821002 3.062379 4.897914 2.873885 2.378750 4.998538 5.499166 6.894168 0.000000 4.023240 7.416913 5.911453 5.968685 2.632588 4.059714 1.019678 4.496119 5.809430 3.982970 6.264330 4.454019 5.183688 6.022504 2.724759 2.090375 3.340313 4.720341 6.625350 4.363259 6.718074 4.821551 3.934070 5.092807 5.468777 7.083662 2.164561 7.779468 5.345018 6.731677 0.000000 2.607604 8.556976 6.805383 7.320555 3.854774 4.521220 1.020503 4.018960 7.249698 5.320841 7.535933 6.011739 6.273677 7.307921 3.377101 2.071310 2.677729 4.716530 8.155771 5.694815 8.051497 6.480939 5.508678 6.003237 6.575925 8.306483 3.493912 8.805166 6.084057 8.165521 1.739243 0.000000 4.830067 6.801141 3.800034 8.693275 4.482638 2.104919 5.241769 2.097138 7.051150 4.862041 6.112892 6.425317 4.705093 7.689050 3.326492 3.849240 3.280548 1.092042 7.959078 4.623378 6.198988 6.903926 6.900394 4.844324 7.059274 8.273216 5.327189 6.368014 2.845613 9.424842 5.791598 5.792512 0.000000 0.7603007 0.1744908 0.1501191 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8884 LenP2D= 28831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1293.32600801046 -1293.34473557906 -0.018727568603 -1293.62021448986 -0.275478910795 -1293.62304198888 -0.002827499020 -1293.63961153298 -0.016569544101 -1293.64130663840 -0.001695105426 -1293.64140660019 -0.000099961787 -1293.64142291833 -0.000016318143 -1293.64142727573 -0.000004357393 -1293.64154735130 -0.000120075573 -1293.64154767305 -0.000000321752 -1293.64154751673 0.000000156316 -1293.64154774858 -0.000000231842 -1293.64154775729 -0.000000008715 -1293.64154775771 -0.000000000415 -1293.64154775773 -0.000000000025 -1293.64154775773 0.000000000005 -1293.64154776 17 1.289070250496e+03 -6.024086795654e+03 1.950480675306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.44021684e-01 -6.36523368e-01 3.25940801e-01 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 17 8 8 8 7 7 7 7 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 0.038046834 -0.024543767 -0.012414020 -0.013832524 -0.002561431 -0.023379230 0.001643326 0.029779437 0.001055070 0.008694178 -0.024770708 0.007851965 0.001680935 0.004287348 0.002069764 -0.007442895 0.002352099 0.000846052 0.001702450 0.003908289 0.000571666 0.000651682 0.006425553 0.000978595 -0.004474133 0.006169706 0.001202132 0.012951556 -0.003383555 0.000965395 0.004833450 -0.006297339 0.003860477 -0.002498905 -0.006163098 0.009934928 -0.005029140 0.002313526 0.012831574 0.000437469 0.006030527 -0.008686263 0.002192340 0.001971801 0.000005979 -0.012883472 0.001710161 0.002772302 -0.030603364 0.029498816 0.010807332 0.001458489 -0.006144905 -0.001177679 0.001683663 -0.002056244 -0.003028530 -0.001618695 -0.006109879 -0.011041276 0.007486408 -0.001228791 0.005196876 0.000029188 0.001516823 -0.000635437 -0.000402249 0.002386796 -0.001157910 -0.002512210 -0.008418628 0.001696549 -0.002302125 0.005070663 -0.001119081 0.002269597 0.004144779 -0.001534810 0.006998563 0.001000736 0.000642503 0.000868102 0.005851515 -0.002762430 0.003471998 -0.003337905 0.000530920 -0.010370266 -0.001202575 0.004729992 -0.000200557 -0.007279635 0.008131228 -0.002382952 -0.004322010 -0.008882492 -0.000546744 -0.006598103 -0.000862139 0.038046834 0.009309848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.66881196399 -1293.66883431653 -0.000022352541 -1293.66883413502 0.000000181504 -1293.66883447120 -0.000000336180 -1293.66883447602 -0.000000004818 -1293.66883447871 -0.000000002694 -1293.66883447919 -0.000000000476 -1293.66883447920 -0.000000000010 -1293.66883447923 -0.000000000030 -1293.66883448 9 1.288620892575e+03 -5.992744466427e+03 1.934730168356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 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 -100.716663 -18.763839 -18.759422 -18.732459 -14.050166 -14.042971 -14.029530 -14.023095 -10.012021 -10.007051 -9.991159 -9.979741 -9.955733 -9.952199 -9.945192 -9.942630 -9.915628 -9.914357 -9.195528 -7.020999 -7.007725 -7.007458 -0.944943 -0.933489 -0.927567 -0.908026 -0.891550 -0.871871 -0.831340 -0.778693 -0.766237 -0.715654 -0.672108 -0.646679 -0.622174 -0.609984 -0.587518 -0.555626 -0.530175 -0.517751 -0.509797 -0.496100 -0.475619 -0.468773 -0.463124 -0.445546 -0.430038 -0.425576 -0.417016 -0.409149 -0.394039 -0.387749 -0.379264 -0.372970 -0.344807 -0.342098 -0.332657 -0.329396 -0.316578 -0.311780 -0.297313 -0.287426 -0.286789 -0.280150 -0.273768 -0.263406 -0.245654 -0.229992 -0.225629 -0.216079 -0.205628 -0.195056 -0.075158 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1.275304 1.283081 1.305512 1.356998 1.386705 1.417434 1.445664 1.490855 1.567984 1.638823 1.758987 1.791520 5.865022 5.899470 5.903167 8.808898 22.306987 22.444077 22.460683 22.532931 22.543720 22.600904 22.628676 22.646183 22.660861 22.680982 31.458804 31.481064 31.499099 31.542508 41.477950 41.532971 41.591293 217.710883 137.016865 29.119146 29.118178 29.117297 22.045417 22.047046 22.045626 22.045335 15.956191 15.955979 15.955024 15.956008 15.958724 15.958405 15.958086 15.959453 15.957325 15.956744 21.398292 20.479615 20.497569 20.497435 1.815155 2.421588 2.551739 2.427358 2.020519 1.959846 2.116684 2.640522 1.671869 1.935064 1.698987 1.670189 1.738101 1.655074 1.839328 1.393291 1.472009 1.592768 1.508613 1.656117 1.425822 1.460606 1.527701 1.529671 1.396015 1.501978 1.436000 1.290206 1.385783 1.750818 1.603244 1.463932 1.505052 1.479465 1.522343 1.455758 1.564470 1.511807 1.892026 2.097355 2.280876 2.061697 1.899069 2.085619 1.940094 2.094886 2.171637 2.146214 2.183197 1.862525 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2.848974 3.069995 3.034947 3.247537 3.283306 3.577494 3.673542 3.654771 3.446262 3.857554 4.722495 4.823612 5.200101 16.517642 16.578085 16.515508 34.863758 57.409031 57.418794 57.399747 57.405473 57.402900 57.411821 57.403457 57.373826 57.390232 57.375435 80.071776 80.070959 80.070427 80.071214 105.851177 105.847987 105.843753 561.936654 1.288620892575D+03 PT5552.700S 2018-03-21T16:56:39.000+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 Cl O O O N N N N 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 0.034475 -0.448063 -0.459872 -0.430701 -0.382782 -0.106759 -0.599050 0.026475 -0.139789 -0.106942 -0.178020 -0.556565 -0.141257 -0.408410 0.231925 0.070520 -0.280993 -0.352829 0.235187 0.279533 0.258428 0.236009 0.251626 0.252636 0.216940 0.242261 0.351959 0.353983 0.366624 0.335937 0.301566 0.300502 0.245445 0.00000 -14.04297 -14.02953 -14.02309 -10.01202 -10.00705 -9.99116 -9.97974 -9.95573 -9.95220 -9.94519 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-0.60531 0.90924 -1.27718 0.38827 -0.39404 -0.72294 -1.67187 -0.32807 -0.90143 0.15527 -0.06624 -0.02426 -0.20556 -0.00453 -0.01697 -0.02409 -0.13486 -0.16402 -0.00813 -0.01894 0.01174 0.01786 -0.00285 0.00157 0.00564 0.06677 0.01956 -0.01849 -0.05566 -0.09050 0.02331 0.00009 -0.01072 -0.01922 -0.02891 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74385 1.22400 0.97488 1.01000 1.09159 0.91781 1.78768 1.79770 1.80180 0.22856 0.22760 0.22786 0.73015 0.85953 0.90605 0.68556 0.85507 0.96849 1.13233 0.85948 0.94240 0.92254 1.21592 1.10262 1.12567 0.46279 0.32177 0.37391 1.13230 0.85949 0.93835 0.91819 1.08729 1.03284 1.33244 0.28183 0.34412 0.52999 1.13237 0.85949 0.94696 0.90525 1.12078 1.05074 1.26099 0.33969 0.35811 0.46995 1.15912 0.83114 0.81747 0.74771 0.96333 0.98305 1.17063 0.13796 0.16529 0.45995 1.15962 0.83049 0.86851 0.75788 1.08291 0.97533 0.90892 0.23448 0.05554 0.32346 1.15907 0.83134 0.81584 0.76461 1.05387 0.96081 1.12903 0.29443 0.21054 0.43077 1.15971 0.83038 0.88696 0.71834 1.08522 0.96608 0.89519 0.16031 -0.04726 0.28692 1.17433 0.81408 0.72604 0.56860 0.88809 0.85787 0.87453 0.09004 0.03228 0.08248 1.17437 0.81409 0.73127 0.56591 0.79356 0.88355 0.90974 0.01570 0.09480 0.10354 1.17443 0.81398 0.73672 0.58939 0.83733 0.90205 0.80798 0.08082 0.13676 0.05579 1.17427 0.81417 0.71831 0.66923 0.84627 0.90089 0.91795 0.10735 0.16710 0.24137 1.17443 0.81404 0.73934 0.53734 0.87570 0.76262 0.91493 0.09918 0.06278 0.17733 1.17442 0.81420 0.74299 0.63467 0.96907 0.71185 0.89677 0.29791 0.06101 0.10665 1.17433 0.81419 0.77208 0.23054 0.87757 0.87853 0.81553 -0.01422 -0.00882 0.18387 1.17428 0.81406 0.75648 0.30719 0.91262 0.83942 0.84861 -0.09680 0.00325 0.17786 1.17434 0.81415 0.74241 0.61720 0.80391 0.87998 0.86704 0.06869 0.07978 0.24321 1.17440 0.81429 0.77840 0.46347 0.82706 0.96273 0.78393 0.17329 0.14829 0.20333 0.51781 0.25211 0.51256 0.21819 0.51408 0.26232 0.51579 0.23939 0.50980 0.25679 0.51280 0.27687 0.51851 0.26781 0.51295 0.23915 0.49312 0.19618 0.48287 0.15756 0.45223 0.15537 0.49016 0.17408 0.49304 0.19885 0.48570 0.19042 0.51410 0.23103 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 Cl O O O N N N N 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 -0.038181 -0.459425 -0.456829 -0.444326 -0.435643 -0.197151 -0.650306 0.058159 -0.108329 -0.086515 -0.135252 -0.556907 -0.157683 -0.409537 0.276412 0.263025 -0.290694 -0.329186 0.230084 0.269259 0.223600 0.244820 0.233410 0.210326 0.213687 0.247897 0.310697 0.359567 0.392395 0.335754 0.308116 0.323876 0.254878 0.00000 -6.62100981e-01 -1.35726282e+00 1.31876191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6829 -3.4498 3.3520 5.0960 -126.7002 -112.9304 -112.9446 -5.7570 -2.4260 -5.8354 -9.1751 4.5947 4.5805 -5.7570 -2.4260 -5.8354 -212.4510 31.7721 32.8117 6.9730 -44.0850 59.7511 -33.5106 11.9179 24.4288 8.1649 -7172.9101 -1451.5347 -388.7426 59.1184 3.3447 -83.0822 -27.1275 52.3790 54.0460 -1283.0821 -1231.0327 -303.3802 -29.1458 15.2938 -14.3939 0 -1293.6688345 3.135E-9 3.324E-5 -6.8214858,3.4160177,3.4054681,-4.2801523,-1.8036553,-4.3384501 C01 [X(C10H15Cl1N4O3)] -0.662101 -1.3572628 1.3187619 @ -0.000018671 0.000015081 0.000001393 -0.000062663 -0.000005334 -0.000081514 0.000011623 0.000037681 0.000005634 -0.000035111 -0.000001862 0.000037238 0.000053501 0.000089781 -0.000024452 -0.000014617 -0.000019956 -0.000013413 0.000001948 -0.000024497 0.000022835 -0.000028150 0.000002078 -0.000049597 -0.000056987 0.000004894 -0.000016234 0.000002084 0.000052433 0.000039728 0.000108742 0.000018442 0.000079372 0.000017138 -0.000035059 0.000010242 -0.000054635 -0.000108043 -0.000039712 0.000016189 0.000015561 0.000015568 -0.000080726 -0.000012495 -0.000046973 0.000057341 0.000000308 -0.000007042 0.000004945 0.000006146 -0.000010318 0.000070031 0.000008183 0.000062994 0.000017407 -0.000001285 0.000004096 -0.000003675 -0.000015528 -0.000011382 -0.000007265 -0.000007792 -0.000018103 -0.000002881 0.000011743 0.000011008 -0.000005398 0.000012338 0.000017130 0.000003264 0.000013965 0.000027823 -0.000003543 -0.000019632 0.000013402 -0.000009815 -0.000015653 0.000003946 0.000013828 -0.000021352 0.000015224 0.000008880 -0.000011738 -0.000000597 0.000007858 0.000020406 -0.000029680 0.000033840 -0.000005395 0.000005912 -0.000000240 -0.000008833 -0.000001131 -0.000018231 0.000008621 0.000020799 -0.000026010 -0.000003205 -0.000044196 259.58499999999987 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278794 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.58499999999987 0 1 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8319.inp" -scrdir="/scratch/" chk=000278794-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 000278794 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 35 16 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 2 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 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| 0.000411 0.000084 0.085993 0.029648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.206837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.7245968070 218 504 218 72 72 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 33 33 33 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 0 259.58499999999987 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.580363 0.000000 7.241767 3.104193 0.000000 9.325664 4.263827 5.817572 0.000000 5.224069 4.914306 3.352841 4.681174 0.000000 4.577558 5.488641 2.734997 6.711734 2.380971 0.000000 3.089567 7.591268 5.865476 6.502233 2.837699 3.721445 0.000000 2.733239 7.748468 5.009269 8.630928 4.170026 2.413793 3.727734 0.000000 8.821374 2.480147 3.718909 2.494714 3.657635 5.209922 6.267704 7.481909 0.000000 6.587483 3.758498 2.521888 4.213209 1.476606 2.885523 4.300990 5.135888 2.510588 0.000000 8.680902 1.461224 2.442870 3.869796 3.741806 4.559495 6.534394 6.924017 1.547059 2.425678 0.000000 7.705484 3.741910 3.735340 3.003084 2.513191 4.422874 5.022900 6.577483 1.562738 1.564164 2.439618 0.000000 7.205654 2.513641 1.450369 4.384630 2.568433 3.073551 5.289780 5.401983 2.439625 1.561429 1.537969 2.489276 0.000000 8.989055 2.823960 4.551573 1.476429 4.167277 5.837376 6.408753 7.907054 1.545927 3.444898 2.567565 2.574504 3.176818 0.000000 4.106061 5.685308 3.469548 5.963880 1.380202 1.371305 2.471733 2.790190 4.866825 2.518102 4.632494 3.833135 3.207806 5.346294 0.000000 2.785122 7.020673 4.878992 6.768552 2.441134 2.453702 1.393129 2.443798 6.067712 3.823792 6.002054 4.928156 4.596462 6.367101 1.448957 0.000000 1.838698 7.873235 5.418618 8.061614 3.674805 2.739060 2.482762 1.344776 7.234852 4.919487 6.954587 6.183329 5.459715 7.545743 2.402798 1.409312 0.000000 3.988209 6.631903 3.747339 8.000370 3.614604 1.366335 4.150356 1.354509 6.556691 4.250431 5.823399 5.783162 4.333826 7.121610 2.346781 2.757563 2.294249 0.000000 9.807571 2.919474 4.515200 2.752362 4.596347 6.154763 7.176416 8.465522 1.107099 3.379272 2.195771 2.214472 3.391909 2.161470 5.834665 7.033169 8.223078 7.507156 0.000000 6.752027 4.266722 2.538412 5.129054 2.095283 2.849320 4.694844 5.109179 3.181994 1.108346 2.873369 2.213169 2.152067 4.371175 2.772025 4.084321 5.041464 4.132128 3.827860 0.000000 9.106938 2.120415 2.546637 4.674221 4.197189 4.790710 7.034542 7.202490 2.193312 2.747109 1.112423 2.816038 2.144839 3.507947 5.014041 6.430974 7.331479 6.018781 2.432717 2.757189 0.000000 8.208622 4.412371 4.312195 3.649522 3.161080 4.962851 5.510789 7.098567 2.218433 2.204745 3.052246 1.103491 3.284630 3.429362 4.411323 5.461893 6.709732 6.295664 2.382268 2.347879 3.049170 0.000000 7.475374 4.453037 4.556892 2.507019 2.566762 4.815375 4.584531 6.731031 2.190160 2.237808 3.320776 1.107153 3.222326 2.565978 3.944422 4.779701 6.130959 6.128369 2.814854 3.031090 3.863852 1.772782 0.000000 6.936545 2.684491 2.121744 4.172638 2.678407 3.241446 5.079329 5.313855 2.802866 2.199619 2.182290 2.971264 1.113658 2.962927 3.226355 4.450167 5.290000 4.394706 3.866320 3.044457 3.069471 3.958778 3.381242 0.000000 8.152697 3.061578 4.270441 2.046209 3.672438 5.240028 5.715845 7.144230 2.202223 3.263896 2.828802 2.814646 2.904893 1.102693 4.712458 5.643084 6.762519 6.448122 3.093345 4.315168 3.892991 3.850138 2.663888 2.341457 0.000000 9.874824 2.515845 4.927962 2.145416 5.128272 6.562522 7.415305 8.660758 2.188372 4.304399 2.829752 3.532115 3.709296 1.105328 6.223713 7.294704 8.400612 7.807433 2.503246 5.163590 3.738932 4.304541 3.651412 3.457734 1.788842 0.000000 5.289279 5.277498 4.200379 4.194226 1.022625 3.262466 2.520636 4.727022 3.755866 2.146653 4.183511 2.600173 3.194303 3.961687 2.062986 2.624717 3.987446 4.387111 4.680639 2.930529 4.778101 3.312260 2.207187 3.067378 3.410949 4.994308 0.000000 9.564684 0.991126 2.759717 5.198017 5.202479 5.331749 7.852260 7.529611 3.323290 4.090222 1.996297 4.395989 2.654373 3.735336 5.759950 7.121721 7.820290 6.348078 3.797351 4.463003 2.391225 5.045193 5.171715 2.850474 3.800760 3.446223 5.698629 0.000000 6.314828 4.045517 1.019367 6.274628 2.976840 1.774127 5.189847 4.009960 4.345407 2.565552 3.277980 4.028393 1.970846 5.124027 2.728224 4.077172 4.483748 2.734616 5.211855 2.489048 3.401027 4.590719 4.730060 2.445264 4.701011 5.634139 3.907021 3.732976 0.000000 10.210308 4.518785 6.352768 0.990513 5.423941 7.448931 7.335361 9.459847 2.745445 4.787553 4.182380 3.413820 4.963242 2.024998 6.748439 7.605613 8.916193 8.770631 2.590527 5.585301 4.836908 3.821002 3.062379 4.897913 2.873885 2.378751 4.998538 5.499166 6.894168 0.000000 4.023240 7.416913 5.911453 5.968685 2.632589 4.059715 1.019679 4.496119 5.809431 3.982970 6.264330 4.454018 5.183688 6.022504 2.724759 2.090375 3.340314 4.720341 6.625350 4.363259 6.718074 4.821551 3.934069 5.092807 5.468777 7.083662 2.164561 7.779468 5.345018 6.731678 0.000000 2.607603 8.556976 6.805382 7.320555 3.854775 4.521220 1.020503 4.018960 7.249699 5.320842 7.535933 6.011739 6.273676 7.307921 3.377100 2.071310 2.677729 4.716530 8.155771 5.694815 8.051497 6.480939 5.508678 6.003237 6.575925 8.306483 3.493912 8.805166 6.084056 8.165522 1.739244 0.000000 4.830066 6.801141 3.800034 8.693275 4.482638 2.104919 5.241769 2.097137 7.051150 4.862042 6.112892 6.425318 4.705093 7.689050 3.326492 3.849240 3.280547 1.092042 7.959078 4.623378 6.198989 6.903926 6.900394 4.844324 7.059274 8.273216 5.327189 6.368015 2.845614 9.424842 5.791598 5.792511 0.000000 C10H15ClN4O3 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 0 259.58499999999987 AuxInfo=1/0/N:12,14,18,9,10,16,11,13,17,15,1,7,8,6,5,4,2,3/CRV:3.3,6.3,9.3,10.3,13.2,14.2/rA:33ClOOONN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s2s9;s9s10;s3s10s11;s4s9;s5s6;s7s15;s1s8s16;s6s8;s9;s10;s11;s12;s12;s13;s14;s14;s5;s2;s3;s4;s7;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7603008 0.1744909 0.1501191 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= 10153 NPrTT= 51143 LenC2= 8884 LenP2D= 28831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1293.37707521359 -1292.76778595286 0.609289260723 -1293.38325873526 -0.615472782397 -1293.64219462377 -0.258935888507 -1293.63562722997 0.006567393798 -1293.66235277065 -0.026725540678 -1293.66835798642 -0.006005215776 -1293.66859961144 -0.000241625015 -1293.66865814368 -0.000058532245 -1293.66867042281 -0.000012279120 -1293.66867446941 -0.000004046602 -1293.66875985717 -0.000085387765 -1293.66875956945 0.000000287719 -1293.66876021175 -0.000000642298 -1293.66876030447 -0.000000092715 -1293.66876037621 -0.000000071740 -1293.66876037725 -0.000000001048 -1293.66876037749 -0.000000000239 -1293.66876037744 0.000000000053 -1293.66876037748 -0.000000000042 -1293.66876038 20 1.288621231854e+03 -5.992744898054e+03 1.934730309016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.84D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.34D+02 1.80D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.62D-01 1.57D-01. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.05D-03 4.90D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.33D-07 3.29D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.74D-11 2.89D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 3.03D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.607 -1.233 166.220 13.437 4.613 95.230 361.176 7.470 344.295 38.985 10.222 158.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2383.200S 2018-03-21T17:06:41.000+01:00 -100.71666 -18.76384 -18.75943 -18.73245 -14.05017 -14.04297 -14.02953 -14.02309 -10.01202 -10.00705 -9.99116 -9.97974 -9.95572 -9.95220 -9.94518 -9.94263 -9.91562 -9.91434 -9.19553 -7.02100 -7.00772 -7.00746 -0.94494 -0.93349 -0.92757 -0.90802 -0.89155 -0.87187 -0.83134 -0.77869 -0.76623 -0.71565 -0.67211 -0.64668 -0.62217 -0.60998 -0.58752 -0.55563 -0.53017 -0.51775 -0.50980 -0.49610 -0.47562 -0.46877 -0.46312 -0.44554 -0.43003 -0.42558 -0.41702 -0.40915 -0.39404 -0.38775 -0.37926 -0.37297 -0.34481 -0.34210 -0.33266 -0.32940 -0.31658 -0.31178 -0.29731 -0.28743 -0.28679 -0.28015 -0.27377 -0.26340 -0.24566 -0.22999 -0.22563 -0.21608 -0.20563 -0.19506 -0.07516 -0.06483 -0.03169 0.01688 0.03145 0.04577 0.05894 0.06275 0.07243 0.07950 0.09200 0.09820 0.10781 0.11002 0.12212 0.12641 0.14272 0.14822 0.15378 0.15893 0.16398 0.17072 0.18151 0.18796 0.19128 0.19782 0.20710 0.21285 0.21716 0.22755 0.23647 0.23757 0.25327 0.25596 0.26274 0.26616 0.27599 0.29574 0.30049 0.31359 0.31925 0.32112 0.32360 0.33991 0.35406 0.35874 0.37067 0.37363 0.38200 0.38793 0.39973 0.40146 0.41098 0.41233 0.42238 0.42592 0.44662 0.45318 0.45747 0.46472 0.47936 0.50509 0.50748 0.52360 0.52688 0.55002 0.55187 0.56987 0.58421 0.59587 0.60568 0.62351 0.64814 0.66236 0.67117 0.68074 0.69006 0.69891 0.71971 0.72986 0.74262 0.74852 0.77655 0.78584 0.80915 0.81787 0.82766 0.84095 0.84940 0.86859 0.88081 0.89795 0.91412 0.93293 0.94257 0.97126 0.97726 0.99114 1.00046 1.00890 1.03523 1.04771 1.05888 1.07221 1.08365 1.10395 1.12687 1.13473 1.14734 1.19766 1.21053 1.21499 1.27528 1.28308 1.30551 1.35698 1.38671 1.41742 1.44568 1.49086 1.56799 1.63884 1.75898 1.79151 5.86500 5.89946 5.90315 8.80890 22.30699 22.44409 22.46069 22.53294 22.54372 22.60091 22.62869 22.64619 22.66086 22.68100 31.45880 31.48106 31.49910 31.54251 41.47795 41.53296 41.59130 217.71088 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 Cl O O O N N N N 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 -0.038134 -0.459383 -0.456833 -0.444339 -0.435673 -0.197120 -0.650328 0.058175 -0.107948 -0.086075 -0.135544 -0.557141 -0.157548 -0.409602 0.276353 0.263061 -0.290769 -0.329255 0.230019 0.269160 0.223606 0.244809 0.233391 0.210227 0.213670 0.247913 0.310689 0.359567 0.392387 0.335754 0.308113 0.323884 0.254915 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 Cl O O O N N N N C C C C C C C C C C -0.038134 -0.099816 -0.064447 -0.108585 -0.124984 -0.197120 -0.018331 0.058175 0.122071 0.183084 0.088061 -0.078941 0.052679 0.051982 0.276353 0.263061 -0.290769 -0.074340 0.00000 6.57377555e-01 1.50716745e+00 1.14718406e+00 2.19607350e+02 -1.23294725e+00 1.66220072e+02 1.34368495e+01 4.61282935e+00 9.52302952e+01 -14.1441 -8.0426 -5.0766 -0.0012 -0.0010 0.0021 12.6047 40.9035 50.1999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5510 40.8661 50.1645 85.0295 104.2497 113.3141 133.9208 181.3021 197.6940 221.2639 239.6238 244.5656 260.5138 291.6619 303.4864 317.5011 331.5053 346.4234 373.8260 398.4555 415.2811 445.3538 472.8971 503.6424 523.0927 544.4085 555.9856 573.4576 580.7005 600.2962 608.8974 672.7547 705.9209 750.7298 801.9172 808.5371 830.2338 845.0163 893.6259 896.5680 919.1743 974.1691 976.8978 1010.7300 1025.2869 1045.7004 1058.7536 1074.3327 1086.5766 1093.6397 1117.9543 1128.2349 1161.2739 1187.4930 1208.2430 1214.8863 1237.9939 1257.7493 1276.6712 1292.6228 1301.9517 1306.1181 1314.1146 1336.1179 1342.6820 1351.1629 1366.1491 1369.0941 1380.2999 1395.6061 1430.7389 1456.9260 1468.6163 1471.2353 1483.3087 1545.9519 1557.1216 1631.5200 2937.7448 2956.5370 2995.4166 2997.6771 3008.6201 3014.8017 3047.2914 3063.5608 3085.5632 3184.6984 3507.6335 3526.9495 3561.0220 3563.8786 3643.3818 5.6298 5.4986 7.6388 5.9712 6.0667 2.6878 5.8279 5.1213 5.8584 6.7684 4.4088 4.7607 5.0141 2.9435 2.6292 1.3297 2.0574 1.9579 8.3922 2.4642 1.2623 3.9130 3.2829 4.5658 2.2304 1.9729 2.5925 2.7534 1.9763 5.8263 5.2802 4.6475 5.0032 7.4408 2.9328 5.1154 1.1168 2.5452 1.5154 2.4426 2.0650 4.8054 2.6133 4.0908 2.3462 3.1094 2.5900 2.0135 2.2724 3.8315 2.5573 1.3042 2.2799 1.8534 2.0227 1.4016 1.5115 1.2883 1.3095 1.6982 1.7067 1.4411 1.2765 1.6877 2.5072 1.3070 1.3689 1.3208 1.3671 1.7367 1.7676 2.3627 1.1135 1.9750 1.1023 5.1871 4.6410 1.2781 1.0818 1.0849 1.0652 1.0852 1.0849 1.0602 1.0672 1.0999 1.1066 1.0931 1.0455 1.0765 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