Gaussian 09 GINC-KIMIK2024 CBGUSER 000294265 EM64L-G09RevD.01 23-Apr-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 273.6329999999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6345.inp" -scrdir="/scratch/" chk=000294265.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 000294265 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 16 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 34.9688527 15.9949146 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 3 0 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 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 19 19 20 20 20 18 4 8 9 18 25 18 19 30 7 8 10 9 11 12 13 14 21 15 22 16 23 17 24 16 26 17 27 28 29 20 31 32 33 34 1.792 1.2144 1.4023 1.4553 1.4532 1.4457 1.0331 1.422 1.4842 1.0245 1.4612 1.4338 1.3896 1.4339 1.39 1.3902 1.3909 1.4024 1.0877 1.4019 1.0875 1.4023 1.0851 1.4013 1.087 1.4 1.0888 1.4007 1.0886 1.0898 1.0898 1.5264 1.1155 1.1209 1.1091 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 3 18 18 18 19 7 7 8 6 6 9 3 3 6 3 3 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 4 5 5 5 20 20 31 1 1 1 19 19 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 9 9 18 25 25 19 30 30 8 10 10 9 11 11 6 12 12 7 13 13 14 21 21 15 22 22 16 23 23 17 24 24 16 26 26 17 27 27 14 28 28 15 29 29 4 5 5 20 31 32 31 32 32 19 33 34 33 34 34 121.3072 117.511 105.8833 119.8226 109.7448 117.4921 116.2538 118.3593 113.4645 107.4091 132.8763 119.7133 107.4899 132.8657 119.6433 108.9995 128.8803 121.8547 109.0051 128.8229 121.9075 118.5323 120.6914 120.7759 118.5554 120.661 120.7833 117.3208 121.8393 120.8394 117.299 121.2011 121.4999 121.1644 119.3498 119.4853 121.1797 119.3673 119.4528 121.4073 119.1114 119.4812 121.4079 119.1389 119.4532 123.4425 123.1714 113.386 113.1496 107.2656 108.8726 110.9911 109.2655 107.092 109.1354 107.7846 107.8387 112.0952 111.7504 108.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 4 4 9 9 4 4 8 8 3 3 25 25 19 19 30 30 18 18 18 30 30 30 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 6 6 3 3 7 7 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 5 5 5 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 4 4 4 4 8 8 8 8 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 25 18 25 6 12 6 12 7 13 7 13 2 5 2 5 2 4 2 4 20 31 32 20 31 32 9 11 9 11 3 12 3 12 14 21 14 21 3 13 3 13 15 22 15 22 16 23 16 23 17 24 17 24 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 29 1 33 34 1 33 34 1 33 34 56.0579 -84.3932 -76.6222 142.9267 -148.1217 37.8027 -10.8017 175.1228 150.0167 -35.8922 10.7879 -175.1211 13.5334 -166.582 151.0331 -29.0822 13.4772 -166.4078 153.8997 -25.9853 80.2831 -156.9744 -41.4111 -62.0407 60.7019 176.2652 -0.0169 179.5769 -179.586 0.0078 6.8035 -178.6247 -173.5601 1.0117 178.7446 -1.0064 -0.782 179.467 -6.7859 178.6356 173.5567 -1.0218 -178.7365 1.0454 0.8177 -179.4004 172.8999 -7.3551 -0.5023 179.2427 -172.9181 7.132 0.4978 -179.4521 0.1015 -179.6611 179.8523 0.0896 -0.1497 179.6751 -179.9314 -0.1066 -0.1984 179.6844 -179.9461 -0.0633 0.1919 -179.7715 -179.8584 0.1782 0.4072 -179.4752 -179.8305 0.2871 -0.3736 179.5897 179.8018 -0.235 63.2314 -56.0952 -177.5897 -57.4182 -176.7447 61.7608 -175.2954 65.3781 -56.1164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10183 LenP2D= 32747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.67D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00425 0.00445 0.00784 0.00889 0.01138 0.01255 0.01353 0.01580 0.01652 0.01672 0.01795 0.02001 0.02062 0.02070 0.02073 0.02077 0.02087 0.02112 0.02132 0.02142 0.02147 0.02155 0.02161 0.02199 0.02926 0.04131 0.05042 0.05480 0.05651 0.05929 0.09497 0.12708 0.14609 0.15885 0.15969 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16043 0.16126 0.16197 0.20569 0.21830 0.22003 0.22003 0.22072 0.22376 0.22600 0.22687 0.22934 0.24371 0.24543 0.24877 0.25004 0.25015 0.25207 0.26806 0.29813 0.31670 0.32096 0.32746 0.33012 0.34259 0.34378 0.34729 0.34840 0.34864 0.34957 0.34997 0.35088 0.35138 0.35212 0.35518 0.37373 0.37944 0.38746 0.40055 0.41463 0.42103 0.42160 0.42496 0.43598 0.43691 0.43918 0.44973 0.45399 0.46445 0.46495 0.46995 0.49167 0.53555 0.86811 RFO step: Lambda=-3.45373753D-08. 1 2 0.00064785 0.00000026 0.00000215 0.00000215 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.59654 2.38172 2.61160 2.67512 2.67468 2.67980 1.93482 2.63578 2.76587 1.93129 2.76271 2.71121 2.67249 2.71146 2.67235 2.65777 2.65806 2.66789 2.07042 2.66795 2.07044 2.66978 2.06819 2.66999 2.06831 2.68900 2.06989 2.68890 2.06987 2.07065 2.07071 2.89040 2.08978 2.09121 2.07728 2.07879 2.18771 2.18228 1.91272 2.10973 2.04583 2.12504 2.10647 2.11909 2.04584 1.87195 2.33426 2.07697 1.87199 2.33413 2.07706 1.88391 2.25858 2.14066 1.88390 2.25904 2.14019 2.07712 2.10542 2.10064 2.07745 2.10533 2.10040 2.04633 2.11880 2.11790 2.04663 2.11810 2.11838 2.10949 2.09064 2.08304 2.10924 2.09076 2.08318 2.11580 2.08309 2.08428 2.11580 2.08303 2.08435 2.14842 2.16521 1.96954 1.97372 1.92544 1.86206 1.91666 1.89339 1.88980 1.91623 1.83774 1.83476 1.96413 1.95779 1.94451 1.51015 -1.55553 -1.59490 1.62260 -3.13261 0.01849 -0.02277 3.12833 3.13231 -0.02077 0.02235 -3.13073 -0.02393 3.12435 3.03826 -0.09664 0.02137 -3.12699 2.99394 -0.15442 1.89267 -2.23638 -0.18742 -1.08678 1.06736 3.11632 -0.00067 3.13810 -3.13788 0.00090 0.01416 -3.13615 -3.13105 0.00181 3.13741 -0.00193 0.00061 -3.13873 -0.01307 3.13905 3.13085 -0.00022 -3.13928 0.00029 -0.00077 3.13881 3.12892 -0.03131 -0.00193 3.12102 -3.12851 0.02607 0.00011 -3.12849 -0.00281 -3.13970 3.13652 -0.00037 0.00186 3.13990 -3.13773 0.00032 -0.00033 3.13490 -3.12329 0.01194 0.00098 -3.13639 3.12958 -0.00778 0.00273 -3.13250 3.13963 0.00441 -0.00200 3.13536 -3.14006 -0.00269 1.09316 -0.94760 3.12636 -1.06581 -3.10656 0.96739 -3.12810 1.11433 -1.09490 0.00005 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00001 0.00003 0.00005 0.00003 0.00001 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00001 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-0.00008 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00008 -0.00001 -0.00006 0.00009 0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00011 0.00006 0.00014 0.00018 0.00013 0.00020 0.00023 0.00019 0.00027 -0.00009 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00011 -0.00001 0.00004 -0.00001 0.00000 -0.00006 0.00009 -0.00001 0.00001 0.00011 -0.00009 0.00008 -0.00003 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00002 0.00006 -0.00007 0.00002 0.00010 -0.00007 -0.00006 -0.00004 0.00004 0.00002 -0.00011 -0.00009 0.00003 0.00010 0.00003 0.00062 0.00015 0.00019 -0.00028 -0.00017 -0.00035 0.00020 0.00002 0.00044 0.00027 0.00007 -0.00010 -0.00044 -0.00048 0.00006 0.00003 -0.00021 -0.00018 -0.00039 -0.00035 0.00162 0.00163 0.00170 0.00179 0.00180 0.00187 0.00043 0.00024 0.00021 0.00002 -0.00039 -0.00023 -0.00021 -0.00005 0.00027 0.00015 0.00004 -0.00009 -0.00031 -0.00016 -0.00015 0.00000 0.00025 0.00005 0.00004 -0.00016 0.00023 0.00018 0.00003 -0.00002 0.00016 0.00009 -0.00003 -0.00010 -0.00001 -0.00008 0.00011 0.00004 -0.00006 -0.00009 0.00014 0.00010 0.00000 0.00000 0.00004 0.00005 0.00000 -0.00002 0.00008 0.00006 -0.00001 -0.00001 0.00006 0.00006 0.00004 0.00006 0.00007 0.00009 -0.00022 -0.00011 -0.00026 -0.00032 -0.00022 -0.00036 -0.00032 -0.00021 -0.00035 0.00033 -0.00016 -0.00004 0.00001 0.00005 0.00006 0.00000 0.00008 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00003 0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00014 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00007 -0.00003 0.00008 0.00010 -0.00017 0.00005 0.00002 -0.00012 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00006 0.00006 -0.00012 -0.00001 0.00007 0.00001 -0.00007 0.00002 -0.00003 -0.00005 -0.00012 -0.00009 0.00006 0.00015 0.00002 0.00055 0.00025 0.00031 0.00001 -0.00003 -0.00020 0.00018 0.00002 0.00033 0.00008 0.00012 -0.00012 -0.00067 -0.00065 -0.00035 -0.00033 -0.00031 -0.00032 -0.00059 -0.00061 0.00133 0.00129 0.00130 0.00159 0.00155 0.00156 0.00047 0.00031 0.00021 0.00006 -0.00040 -0.00025 -0.00019 -0.00004 0.00032 0.00018 0.00004 -0.00009 -0.00036 -0.00014 -0.00023 -0.00001 0.00022 0.00003 0.00005 -0.00014 0.00020 0.00011 0.00002 -0.00008 0.00025 0.00017 -0.00002 -0.00011 -0.00002 -0.00009 0.00011 0.00004 -0.00006 -0.00010 0.00013 0.00010 0.00000 -0.00001 0.00009 0.00009 0.00001 -0.00001 0.00010 0.00008 0.00001 0.00001 0.00007 0.00008 0.00003 0.00005 0.00007 0.00009 -0.00015 0.00000 -0.00020 -0.00019 -0.00004 -0.00023 -0.00012 0.00003 -0.00017 3.59687 2.38156 2.61155 2.67513 2.67473 2.67986 1.93481 2.63586 2.76589 1.93129 2.76273 2.71121 2.67247 2.71146 2.67233 2.65777 2.65803 2.66792 2.07043 2.66799 2.07044 2.66981 2.06820 2.67004 2.06832 2.68899 2.06989 2.68887 2.06988 2.07066 2.07071 2.89026 2.08978 2.09123 2.07728 2.07879 2.18768 2.18234 1.91269 2.10981 2.04594 2.12487 2.10652 2.11911 2.04572 1.87194 2.33423 2.07701 1.87200 2.33411 2.07707 1.88394 2.25857 2.14063 1.88391 2.25902 2.14019 2.07711 2.10544 2.10064 2.07745 2.10535 2.10038 2.04633 2.11879 2.11790 2.04662 2.11815 2.11834 2.10947 2.09063 2.08307 2.10924 2.09073 2.08321 2.11581 2.08305 2.08431 2.11580 2.08300 2.08438 2.14847 2.16527 1.96942 1.97371 1.92551 1.86207 1.91659 1.89341 1.88977 1.91618 1.83762 1.83468 1.96419 1.95794 1.94453 1.51070 -1.55528 -1.59460 1.62261 -3.13265 0.01829 -0.02260 3.12834 3.13263 -0.02069 0.02247 -3.13085 -0.02460 3.12369 3.03791 -0.09698 0.02106 -3.12731 2.99335 -0.15502 1.89400 -2.23509 -0.18612 -1.08519 1.06890 3.11788 -0.00021 3.13841 -3.13766 0.00095 0.01377 -3.13640 -3.13124 0.00178 3.13772 -0.00174 0.00065 -3.13882 -0.01343 3.13891 3.13062 -0.00022 -3.13906 0.00032 -0.00072 3.13867 3.12912 -0.03121 -0.00191 3.12095 -3.12826 0.02624 0.00009 -3.12860 -0.00284 -3.13979 3.13663 -0.00032 0.00179 3.13980 -3.13760 0.00041 -0.00033 3.13489 -3.12320 0.01203 0.00099 -3.13640 3.12968 -0.00771 0.00273 -3.13249 3.13971 0.00448 -0.00197 3.13541 -3.13999 -0.00261 1.09301 -0.94760 3.12616 -1.06599 -3.10660 0.96716 -3.12822 1.11436 -1.09507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.002607 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.859147e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 19 19 20 20 20 18 4 8 9 18 25 18 19 30 7 8 10 9 11 12 13 14 21 15 22 16 23 17 24 16 26 17 27 28 29 20 31 32 33 34 1.9032 1.2604 1.382 1.4156 1.4154 1.4181 1.0239 1.3948 1.4636 1.022 1.462 1.4347 1.4142 1.4348 1.4141 1.4064 1.4066 1.4118 1.0956 1.4118 1.0956 1.4128 1.0944 1.4129 1.0945 1.423 1.0953 1.4229 1.0953 1.0957 1.0958 1.5295 1.1059 1.1066 1.0993 1.1 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 3 3 18 18 18 19 7 7 8 6 6 9 3 3 6 3 3 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 4 5 5 5 20 20 31 1 1 1 19 19 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 9 9 18 25 25 19 30 30 8 10 10 9 11 11 6 12 12 7 13 13 14 21 21 15 22 22 16 23 23 17 24 24 16 26 26 17 27 27 14 28 28 15 29 29 4 5 5 20 31 32 31 32 32 19 33 34 33 34 34 125.3468 125.0353 109.5908 120.8783 117.2176 121.7558 120.6916 121.4148 117.2177 107.2551 133.743 119.0015 107.2573 133.7356 119.0069 107.9403 129.4069 122.6506 107.9397 129.4333 122.6237 119.0103 120.6317 120.3578 119.0293 120.6263 120.3443 117.2461 121.3985 121.3465 117.2631 121.3583 121.3743 120.8649 119.785 119.3496 120.8506 119.7915 119.3576 121.2263 119.3522 119.4205 121.2264 119.349 119.4242 123.0951 124.0572 112.8464 113.0861 110.3193 106.6882 109.8165 108.483 108.2777 109.7919 105.2947 105.1242 112.5364 112.1733 111.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 4 4 9 9 4 4 8 8 3 3 25 25 19 19 30 30 18 18 18 30 30 30 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 6 6 3 3 7 7 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 5 5 5 31 31 31 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 4 4 4 4 8 8 8 8 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 18 25 18 25 6 12 6 12 7 13 7 13 2 5 2 5 2 4 2 4 20 31 32 20 31 32 9 11 9 11 3 12 3 12 14 21 14 21 3 13 3 13 15 22 15 22 16 23 16 23 17 24 17 24 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 29 1 33 34 1 33 34 1 33 86.5252 -89.1253 -91.3813 92.9683 -179.4854 1.0593 -1.3049 179.2399 179.4679 -1.1899 1.2803 -179.3775 -1.3713 179.012 174.0794 -5.5373 1.2244 -179.1632 171.5402 -8.8474 108.442 -128.1352 -10.7383 -62.2678 61.155 178.5519 -0.0386 179.7999 -179.7871 0.0514 0.8115 -179.6883 -179.3962 0.1039 179.7601 -0.1103 0.0347 -179.8358 -0.749 179.8542 179.3844 -0.0124 -179.8676 0.0169 -0.0439 179.8406 179.2741 -1.7941 -0.1105 178.8214 -179.2505 1.4937 0.0065 -179.2494 -0.1612 -179.8917 179.7096 -0.0209 0.1064 179.9029 -179.7784 0.0181 -0.019 179.6165 -178.9515 0.6841 0.0562 -179.7017 179.3119 -0.446 0.1562 -179.4792 179.8878 0.2525 -0.1147 179.643 -179.9121 -0.1544 62.6335 -54.2932 179.1272 -61.0661 -177.9929 55.4275 -179.2269 63.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6329999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.661146 0.000000 6.127393 2.831782 0.000000 4.839763 2.345183 1.402279 0.000000 3.150049 2.320921 3.688294 2.396734 0.000000 8.080137 3.826416 2.352117 3.613659 5.488615 0.000000 7.722902 3.865034 2.350600 3.591706 5.582695 1.461177 0.000000 7.136011 3.133215 1.455331 2.491036 4.341723 1.433806 2.333340 0.000000 6.478225 3.208872 1.453247 2.441509 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22407 0.97353 1.01254 1.07931 0.92283 1.79733 1.80129 1.79010 0.22791 0.22763 0.22823 0.85293 0.90267 0.76386 0.84986 0.94326 0.68122 1.13244 0.85923 0.97236 0.83481 1.25446 1.07616 1.08494 0.39160 0.37718 0.22302 1.15933 0.83082 0.82929 0.79121 0.86794 0.95702 1.19396 0.11774 0.12629 0.38583 1.15928 0.83101 0.83001 0.76431 0.87967 1.19830 0.97931 0.17104 0.44397 0.15308 1.15924 0.83111 0.82698 0.73585 0.93711 1.18018 0.96691 0.11400 0.46536 0.15977 1.17427 0.81376 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AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193507 0.000000 6.487304 2.818680 0.000000 5.185915 2.356117 1.381998 0.000000 3.217748 2.345826 3.637418 2.343577 0.000000 8.771355 4.446474 2.305115 3.642926 5.808312 0.000000 8.475024 4.485550 2.305024 3.641353 5.811091 1.461961 0.000000 7.627631 3.480245 1.415612 2.485456 4.567313 1.434712 2.332396 0.000000 7.077769 3.559265 1.415380 2.481750 4.573031 2.332533 1.434841 2.313200 0.000000 10.043436 5.529979 3.634617 4.898885 6.980599 1.414222 2.645080 2.454766 3.732591 0.000000 9.430087 5.603647 3.634454 4.896151 6.986160 2.644936 1.414144 3.732355 2.454878 3.417432 0.000000 7.924626 3.886646 2.551437 3.108298 4.766354 2.492738 3.682405 1.406433 3.688094 2.879647 5.046261 0.000000 6.726794 4.041236 2.551641 3.102607 4.779637 3.682528 2.492663 3.688388 1.406583 5.046444 2.879366 5.025446 0.000000 10.274030 5.786269 4.191305 5.231975 7.109359 2.435102 3.862429 2.794561 4.693887 1.411787 4.796261 2.470864 6.083004 0.000000 9.169543 5.913418 4.191563 5.227931 7.119943 3.862559 2.435298 4.694069 2.795088 4.796401 1.411818 6.083104 2.470917 6.148361 0.000000 9.311644 5.079813 3.772938 4.501821 6.136953 2.827681 4.259158 2.406938 4.673881 2.465596 5.458257 1.412785 6.071982 1.422959 6.685110 0.000000 7.903961 5.243310 3.773241 4.496514 6.151116 4.259304 2.827748 4.674179 2.407383 5.458424 2.465400 6.072073 1.412900 6.685072 1.422904 6.939364 0.000000 4.461007 1.260352 2.435670 1.418087 1.394796 4.510139 4.524744 3.349892 3.381179 5.695825 5.723042 3.743836 3.806038 5.929099 5.976882 5.101194 5.164195 0.000000 2.816567 2.855851 4.909053 3.718940 1.463637 6.965115 6.972378 5.754822 5.768990 8.081579 8.096479 5.849458 5.881451 8.148544 8.176016 7.141472 7.177410 2.484289 0.000000 1.903209 3.821293 5.788929 4.616175 2.497467 7.932070 7.687542 6.838018 6.381109 9.151941 8.650712 7.139369 6.154001 9.381119 8.483375 8.471424 7.326214 3.491205 1.529534 0.000000 10.946938 6.392968 4.491260 5.820149 7.940419 2.186174 2.985453 3.456548 4.299891 1.095621 3.295772 3.975223 5.478092 2.181058 4.705222 3.458458 5.619504 6.623273 9.031337 10.034240 0.000000 10.485832 6.445572 4.491047 5.818154 7.944328 2.985157 2.186052 4.299506 3.456629 3.295572 1.095629 5.477861 3.974952 4.705017 2.180948 5.619297 3.458224 6.642488 9.042191 9.659240 2.826994 0.000000 7.252778 3.669753 2.879887 2.922365 4.137494 3.486345 4.514759 2.186258 4.218910 3.973972 5.918357 1.094441 5.430134 3.467850 6.829070 2.191455 6.623099 3.360872 5.161467 6.536973 5.069530 6.450613 0.000000 5.740496 3.856112 2.879660 2.915034 4.155841 4.514732 3.486188 4.218961 2.186023 5.918428 3.973814 5.429772 1.094503 6.828760 3.468163 6.622695 2.191904 3.440209 5.204506 5.299969 6.450800 5.069395 5.628664 0.000000 5.018453 3.270812 2.062171 1.023861 2.534749 4.202956 4.211895 3.042210 3.061372 5.413499 5.429568 3.509775 3.545880 5.680467 5.708352 4.884022 4.920238 2.141858 3.997796 4.829298 6.340185 6.351515 3.197309 3.239107 0.000000 11.324952 6.787147 5.285702 6.317404 8.144577 3.429813 4.795595 3.889727 5.736382 2.174678 5.566780 3.453418 7.109276 1.095337 6.960209 2.180012 7.620693 6.980915 9.141437 10.407484 2.509623 5.293434 4.361923 7.891590 6.745649 0.000000 10.070596 6.922828 5.285946 6.313228 8.156178 4.795631 3.429973 5.736489 3.890250 5.566782 2.174771 7.109322 3.453534 6.960121 1.095330 7.620664 2.180043 7.031706 9.172122 9.395424 5.293480 2.509540 7.891837 4.362393 6.774995 7.684022 0.000000 9.754733 5.706979 4.699969 5.237637 6.611543 3.923252 5.352985 3.404655 5.707607 3.450282 6.550283 2.171231 7.092623 2.181116 7.780493 1.095742 8.009707 5.717636 7.517655 8.932156 4.352816 6.677699 2.519342 7.576890 5.544399 2.498073 8.714963 0.000000 7.967169 5.898145 4.700265 5.231628 6.629070 5.353174 3.923360 5.707947 3.405051 6.550502 3.450208 7.092729 2.171325 7.780503 2.181131 8.009736 1.095772 5.791606 7.562957 7.492862 6.677967 4.352709 7.577321 2.519892 5.585618 8.715051 2.498221 9.072152 0.000000 2.886585 3.253760 3.900603 2.521295 1.021993 6.149086 6.106824 4.896857 4.812387 7.349288 7.266489 5.104410 4.927715 7.486940 7.340711 6.497197 6.306111 2.115639 2.134246 2.832080 8.311865 8.251340 4.443817 4.214148 2.290938 8.531140 8.370853 6.962836 6.729203 0.000000 2.997213 3.687355 5.610137 4.372951 2.118791 7.617930 7.775864 6.315689 6.613427 8.649835 8.972572 6.185639 6.829809 8.555026 9.134335 7.422527 8.165042 3.256029 1.105862 2.170078 9.650871 9.891454 5.349787 6.167195 4.503651 9.503367 10.154933 7.650558 8.583231 2.520246 0.000000 3.800219 2.353816 4.880971 3.904214 2.072937 6.721015 6.780921 5.590148 5.703896 7.761328 7.882570 5.669004 5.912092 7.816501 8.032831 6.868636 7.145606 2.506138 1.106619 2.153433 8.679663 8.769356 5.066642 5.372400 4.424194 8.770797 9.011861 7.243256 7.586471 2.988821 1.793081 0.000000 2.436039 3.626446 5.487927 4.458084 2.760869 7.591115 7.167480 6.642592 5.851074 8.867779 8.001717 7.150014 5.446211 9.255660 7.706991 8.487035 6.510784 3.409827 2.199238 1.099252 9.673267 9.026779 6.699214 4.568644 4.773465 10.302569 8.562344 9.065256 6.591060 3.138892 3.103807 2.547678 0.000000 2.434095 4.552764 6.768165 5.628824 3.454981 8.840448 8.628305 7.750022 7.362338 10.016276 9.574430 7.977549 7.137325 10.196249 9.402622 9.262509 8.261445 4.413170 2.195360 1.100049 10.896502 10.562617 7.340933 6.301229 5.881551 11.193179 10.288355 9.662356 8.393022 3.839038 2.509555 2.535561 1.816970 0.000000 0.4993608 0.1608057 0.1282287 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10001 LenP2D= 32001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1278.02314368969 -1277.89698172304 0.126161966649 -1278.28150729686 -0.384525573819 -1278.27969837033 0.001808926535 -1278.34942094075 -0.069722570429 -1278.37669483547 -0.027273894710 -1278.37819599764 -0.001501162177 -1278.37834791422 -0.000151916582 -1278.37836174050 -0.000013826276 -1278.37837783218 -0.000016091685 -1278.37837625727 0.000001574916 -1278.37837850259 -0.000002245321 -1278.37837847474 0.000000027854 -1278.37837853338 -0.000000058643 -1278.37837853619 -0.000000002806 -1278.37837853631 -0.000000000122 -1278.37837853632 -0.000000000015 -1278.37837854 17 1.273644253638e+03 -6.165827972215e+03 2.030438074768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28471516e-01 -5.42090697e-01 3.17260936e-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 34 17 8 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 0.021922104 0.014520046 0.028680628 -0.023245347 0.007693211 -0.057316145 -0.010966498 0.009619924 -0.035407944 0.010668436 -0.017987558 0.015012978 -0.005143642 0.009202973 -0.006383365 0.015709508 0.010194099 0.008952373 0.011009003 -0.014834931 0.008611260 -0.000667827 0.016905692 0.006798179 -0.009466537 -0.015984424 0.009412784 -0.007926450 -0.001909227 -0.004619007 -0.006606088 0.004639375 -0.004946650 0.005410403 -0.000771811 0.003822469 0.007429990 -0.002082783 0.004863616 -0.011372757 -0.001865411 -0.006118380 -0.009568663 0.006468985 -0.006095150 0.003607654 -0.011550299 0.001809832 0.007539953 0.008890968 0.001375585 0.022438810 -0.008753753 0.058019817 -0.005560095 -0.017561556 -0.003666025 -0.016510648 -0.003181914 -0.030835059 -0.004178712 0.001728870 -0.002737683 -0.004660025 0.000200433 -0.002883740 0.005080261 -0.003456946 0.003477022 0.004063308 0.000474179 0.002724567 0.006719782 0.005831601 -0.004524717 -0.003324687 -0.002913239 -0.001438417 -0.002000059 0.004085438 -0.001554136 -0.000068221 -0.004074090 0.000211619 0.001593781 0.003800359 0.000257319 -0.002101868 -0.001254972 0.002959502 -0.002569342 0.005980455 -0.002574452 0.002496852 0.004920757 0.009577458 0.001694298 -0.005237862 0.001771110 -0.001446677 -0.001736590 0.002762753 0.058019817 0.012641602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.39833390883 -1278.39834232654 -0.000008417705 -1278.39834169905 0.000000627484 -1278.39834248627 -0.000000787219 -1278.39834249483 -0.000000008557 -1278.39834249887 -0.000000004036 -1278.39834249909 -0.000000000226 -1278.39834249916 -0.000000000067 -1278.39834249915 0.000000000004 -1278.39834250 9 1.273067064361e+03 -6.084903024092e+03 1.990191803830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 -100.700282 -18.741569 -14.078176 -14.071513 -14.039905 -10.041625 -9.971408 -9.959803 -9.943282 -9.942986 -9.910062 -9.909821 -9.906826 -9.906403 -9.905224 -9.905131 -9.904917 -9.904874 -9.899607 -9.899355 -9.178957 -7.004429 -6.991443 -6.990899 -0.986685 -0.941509 -0.867617 -0.832166 -0.779925 -0.769512 -0.753929 -0.706696 -0.687751 -0.682504 -0.654578 -0.651109 -0.605692 -0.577267 -0.561335 -0.553417 -0.546571 -0.539299 -0.520732 -0.498171 -0.471131 -0.461467 -0.452587 -0.423730 -0.413809 -0.412629 -0.407926 -0.392925 -0.390804 -0.383100 -0.380001 -0.378532 -0.371785 -0.365923 -0.361685 -0.339839 -0.324016 -0.323416 -0.314007 -0.301297 -0.298959 -0.288715 -0.271523 -0.266230 -0.250557 -0.242758 -0.231642 -0.227509 -0.225050 -0.194472 -0.184808 -0.058969 -0.043453 -0.029297 -0.013846 -0.009163 0.003289 0.023455 0.076740 0.081834 0.089846 0.096530 0.098775 0.100207 0.109984 0.117794 0.123046 0.130315 0.133175 0.135424 0.136648 0.143165 0.143922 0.161934 0.169714 0.171908 0.175081 0.197376 0.205253 0.209237 0.218810 0.226169 0.232727 0.235755 0.240140 0.246555 0.250133 0.264380 0.269870 0.275169 0.279340 0.281546 0.289957 0.291476 0.298420 0.308216 0.317003 0.326934 0.337222 0.339453 0.345470 0.359220 0.361217 0.361915 0.366747 0.369461 0.373295 0.379399 0.381452 0.386036 0.389487 0.393321 0.407806 0.415180 0.421560 0.433994 0.438458 0.447720 0.454365 0.469629 0.470915 0.478501 0.481360 0.497211 0.502317 0.514170 0.527160 0.548256 0.566352 0.575086 0.585494 0.593312 0.598128 0.604015 0.610619 0.617032 0.627410 0.641143 0.647681 0.658974 0.673102 0.692794 0.705540 0.711615 0.730393 0.747598 0.764981 0.776640 0.798863 0.813962 0.822805 0.827665 0.833609 0.842324 0.884216 0.908051 0.923267 0.933141 0.940783 0.951373 0.953434 0.970595 0.983469 0.995941 1.001378 1.005658 1.033940 1.048800 1.072400 1.087495 1.105415 1.119926 1.136266 1.154799 1.161544 1.185152 1.199017 1.215420 1.237869 1.249304 1.262494 1.337933 1.393121 1.439204 1.469501 1.484709 1.525649 1.687378 5.889390 5.900155 5.912464 8.627707 22.269036 22.350826 22.456779 22.467069 22.534782 22.580120 22.582345 22.587478 22.611331 22.663161 22.678030 22.695398 22.732634 22.776816 22.811825 31.445075 31.470385 31.538164 41.543049 217.498338 137.017166 29.117666 22.046191 22.047059 22.046294 15.960359 15.957984 15.958470 15.953033 15.953137 15.952727 15.951688 15.954829 15.954826 15.956526 15.954987 15.955057 15.956507 15.956235 15.956274 21.398278 20.480128 20.496892 20.497741 2.158262 2.263358 2.094470 1.780775 2.375176 1.511286 1.740851 1.721719 1.934528 1.650961 1.826509 1.685197 1.728831 1.566740 1.679327 1.591129 1.570512 1.486525 1.445886 1.392824 1.439328 1.217333 1.348587 1.408606 1.380912 1.367799 1.307325 1.288217 1.287268 1.248832 1.409106 1.495290 1.335161 1.590193 2.040247 1.745081 1.426868 1.384111 0.977452 1.445874 1.472001 1.268479 2.318103 2.307724 1.106032 2.016602 2.032854 1.684534 1.784933 1.244112 1.469649 1.384383 2.414732 1.485986 1.553635 2.285718 1.530466 1.677594 1.988519 1.637901 1.205401 1.561498 1.232581 1.396908 1.576837 1.500838 1.453838 1.113505 1.180785 1.214886 1.836422 1.653125 1.191870 1.360813 1.187305 1.375193 1.585208 1.608408 1.323035 1.660347 1.745550 1.165438 1.525286 1.230073 1.476381 1.208090 1.467533 1.228903 1.424380 1.406426 1.706285 1.540169 1.542050 1.356112 1.523488 2.133645 1.577944 1.436098 1.487445 1.677614 2.025374 1.999189 1.828477 1.944680 2.306482 1.992216 1.680640 1.570053 1.910120 2.179820 1.913605 1.510128 1.732222 2.237391 1.875542 1.612323 2.403481 2.046173 1.775977 2.382249 2.124858 1.840130 2.381487 2.067281 1.867293 2.161820 1.961087 2.573892 1.756372 2.067708 2.194289 2.797152 2.399167 2.267560 3.164065 2.413582 1.766286 2.675698 3.105727 2.253234 2.194953 3.165351 2.851295 2.904687 2.906009 2.721584 2.592581 2.348828 2.733653 2.728663 2.559945 2.716166 2.714680 2.706766 2.879327 3.004325 2.844655 2.930602 3.028539 2.916133 2.864086 2.946164 3.049699 2.934114 2.887652 2.888270 2.745741 2.863938 2.830986 2.718512 2.717815 2.732962 2.672811 2.592413 2.682581 2.883486 2.656694 2.795017 2.897703 2.969821 2.756801 2.849323 3.624499 3.204396 2.906256 3.521434 4.298757 5.074806 16.521996 16.541171 16.546249 34.750809 57.410350 57.396103 57.406706 57.407849 57.409937 57.405165 57.381266 57.400347 57.410156 57.401922 57.398434 57.403152 57.393613 57.385432 57.381203 80.079446 80.079535 80.057160 105.846226 561.685538 1.273067064361D+03 PT4323S 2018-04-23T06:54:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O 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 -0.022385 -0.206186 -0.259431 -0.409991 -0.376493 0.197466 0.187723 0.274138 0.258221 -0.406592 -0.407525 -0.377440 -0.370226 -0.250266 -0.250731 -0.226228 -0.220997 0.282696 -0.377995 -0.594757 0.241178 0.239506 0.238991 0.257253 0.300637 0.227236 0.226477 0.226958 0.227042 0.294311 0.250399 0.261100 0.295389 0.270522 0.00000 -10.04162 -9.97141 -9.95980 -9.94328 -9.94299 -9.91006 -9.90982 -9.90683 -9.90640 -9.90522 -9.90513 -9.90492 -9.90487 -9.89961 -9.89935 -9.17896 -7.00443 -6.99144 -6.99090 -0.98669 -0.94151 -0.86762 -0.83217 -0.77993 -0.76951 -0.75393 -0.70670 -0.68775 -0.68250 -0.65458 -0.65111 -0.60569 -0.57727 -0.56133 -0.55342 -0.54657 -0.53930 -0.52073 -0.49817 -0.47113 -0.46147 -0.45259 -0.42373 -0.41381 -0.41263 -0.40793 -0.39292 -0.39080 -0.38310 -0.38000 -0.37853 -0.37179 -0.36592 -0.36168 -0.33984 -0.32402 -0.32342 -0.31401 -0.30130 -0.29896 -0.28872 -0.27152 -0.26623 -0.25056 -0.24276 -0.23164 -0.22751 -0.22505 -0.19447 -0.18481 -0.05897 -0.04345 -0.02930 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0.81448 0.79658 0.11041 0.84879 0.77872 0.86071 0.09153 0.15707 0.04733 1.17428 0.81432 0.73253 0.60751 0.83379 0.90415 0.91073 0.04920 0.11111 0.19726 1.17450 0.81410 0.73898 0.75796 0.90906 0.94091 0.72495 0.19109 0.18837 0.10788 0.51582 0.25117 0.51581 0.25111 0.51394 0.24466 0.51396 0.24469 0.49209 0.20327 0.51595 0.26103 0.51594 0.26094 0.51585 0.26148 0.51584 0.26140 0.49246 0.20946 0.51129 0.24257 0.50097 0.22943 0.50861 0.20906 0.50918 0.22096 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 Cl O 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 -0.082181 -0.258323 -0.253396 -0.438687 -0.384683 0.183149 0.182331 0.270481 0.268752 -0.391833 -0.391392 -0.352124 -0.356567 -0.252132 -0.252314 -0.220597 -0.218766 0.319870 -0.334873 -0.547793 0.233011 0.233081 0.241405 0.241350 0.304646 0.223019 0.223128 0.222676 0.222758 0.298074 0.246142 0.269599 0.282339 0.269853 0.00000 6.77404522e-01 -2.61757054e-01 7.53868835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7218 -0.6653 1.9161 2.6606 -112.6498 -113.8485 -127.2854 -4.8845 -1.2786 -3.6448 5.2781 4.0794 -9.3575 -4.8845 -1.2786 -3.6448 -220.7257 8.4438 -8.6023 -59.4851 -27.4164 -86.4473 -27.0876 -0.7860 -10.9194 -0.4574 -7980.5959 -2325.7859 -400.0951 -122.2488 -503.8917 59.7417 -19.1029 -142.8461 5.9708 -1640.2774 -1368.8030 -554.7323 -5.0982 -35.5749 4.1254 0 -1278.3983425 3.382E-9 1.997E-5 3.9241315,3.0329287,-6.9570602,-3.6314777,-0.9505938,-2.7098158 C01 [X(C15H14Cl1N3O1)] 0.6774045 -0.2617571 0.7538688 @ 0.000020688 0.000017610 0.000045341 0.000015948 0.000012181 0.000069298 0.000016168 0.000017277 -0.000026927 -0.000024221 -0.000003934 0.000039841 0.000023764 -0.000028497 0.000009364 0.000018322 -0.000024991 -0.000018802 0.000011485 0.000010156 0.000030940 -0.000014645 0.000020857 0.000020447 -0.000019058 -0.000008485 -0.000018959 -0.000003623 0.000012539 -0.000010597 -0.000016317 -0.000015407 0.000012251 0.000015568 0.000001736 0.000005584 0.000018156 -0.000028180 -0.000000937 0.000002308 -0.000012466 0.000000189 0.000009031 0.000010129 0.000000430 -0.000012203 -0.000004667 -0.000005811 -0.000017795 0.000015423 -0.000004601 -0.000036838 -0.000013038 -0.000099340 0.000013984 0.000007530 0.000020298 -0.000034637 -0.000041312 -0.000050544 -0.000004699 -0.000004967 0.000000221 -0.000002816 0.000003417 -0.000005635 0.000004124 -0.000003352 0.000000950 -0.000000848 0.000008188 0.000002638 0.000012057 -0.000009875 -0.000009913 -0.000003186 -0.000000068 0.000000472 -0.000006466 -0.000001800 -0.000003157 0.000007368 -0.000003474 0.000000463 0.000003794 -0.000000123 0.000003673 0.000002615 0.000031479 -0.000000621 0.000001299 0.000011803 -0.000005626 -0.000003393 0.000017404 -0.000010499 0.000001579 0.000000637 0.000004691 0.000002489 0.000006268 0.000004880 273.6329999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000294265 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7136.inp" -scrdir="/scratch/" chk=000294265-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 000294265 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 16 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 34.9688527 15.9949146 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 3 0 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 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| 0.000108 0.000026 0.080676 0.022653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.052583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.2458099780 236 548 236 75 75 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 34 34 34 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 0 273.6329999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193507 0.000000 6.487304 2.818681 0.000000 5.185915 2.356118 1.381998 0.000000 3.217747 2.345826 3.637418 2.343577 0.000000 8.771354 4.446474 2.305115 3.642926 5.808312 0.000000 8.475024 4.485550 2.305025 3.641354 5.811092 1.461961 0.000000 7.627631 3.480246 1.415612 2.485456 4.567313 1.434712 2.332397 0.000000 7.077769 3.559266 1.415381 2.481751 4.573032 2.332533 1.434841 2.313200 0.000000 10.043435 5.529979 3.634617 4.898885 6.980599 1.414222 2.645079 2.454766 3.732590 0.000000 9.430086 5.603647 3.634455 4.896151 6.986160 2.644936 1.414144 3.732355 2.454877 3.417432 0.000000 7.924626 3.886647 2.551437 3.108299 4.766354 2.492738 3.682405 1.406433 3.688094 2.879647 5.046261 0.000000 6.726793 4.041236 2.551641 3.102607 4.779638 3.682528 2.492663 3.688388 1.406583 5.046444 2.879366 5.025446 0.000000 10.274029 5.786269 4.191305 5.231975 7.109359 2.435101 3.862429 2.794561 4.693887 1.411787 4.796261 2.470864 6.083004 0.000000 9.169544 5.913418 4.191563 5.227931 7.119944 3.862559 2.435298 4.694069 2.795088 4.796400 1.411817 6.083104 2.470917 6.148360 0.000000 9.311644 5.079813 3.772937 4.501821 6.136953 2.827681 4.259157 2.406938 4.673881 2.465595 5.458257 1.412784 6.071981 1.422959 6.685109 0.000000 7.903961 5.243311 3.773241 4.496515 6.151116 4.259305 2.827748 4.674179 2.407383 5.458424 2.465400 6.072074 1.412900 6.685072 1.422904 6.939364 0.000000 4.461007 1.260351 2.435670 1.418087 1.394797 4.510138 4.524743 3.349891 3.381179 5.695825 5.723041 3.743837 3.806038 5.929099 5.976882 5.101194 5.164195 0.000000 2.816567 2.855851 4.909053 3.718940 1.463636 6.965114 6.972378 5.754822 5.768990 8.081578 8.096479 5.849458 5.881451 8.148544 8.176016 7.141472 7.177411 2.484290 0.000000 1.903208 3.821294 5.788929 4.616175 2.497467 7.932070 7.687542 6.838018 6.381109 9.151942 8.650712 7.139370 6.154001 9.381119 8.483376 8.471424 7.326214 3.491206 1.529534 0.000000 10.946938 6.392968 4.491260 5.820149 7.940419 2.186174 2.985452 3.456548 4.299890 1.095621 3.295772 3.975223 5.478091 2.181058 4.705221 3.458458 5.619503 6.623273 9.031337 10.034240 0.000000 10.485832 6.445573 4.491047 5.818155 7.944328 2.985158 2.186052 4.299507 3.456629 3.295573 1.095629 5.477861 3.974952 4.705018 2.180947 5.619297 3.458224 6.642488 9.042191 9.659241 2.826994 0.000000 7.252777 3.669753 2.879886 2.922365 4.137495 3.486345 4.514759 2.186258 4.218910 3.973972 5.918357 1.094441 5.430134 3.467851 6.829070 2.191456 6.623100 3.360872 5.161467 6.536973 5.069531 6.450614 0.000000 5.740496 3.856112 2.879660 2.915034 4.155841 4.514731 3.486188 4.218961 2.186024 5.918427 3.973814 5.429772 1.094503 6.828760 3.468164 6.622695 2.191904 3.440208 5.204505 5.299968 6.450800 5.069395 5.628664 0.000000 5.018453 3.270812 2.062170 1.023860 2.534750 4.202956 4.211895 3.042210 3.061372 5.413499 5.429568 3.509775 3.545880 5.680467 5.708352 4.884022 4.920238 2.141859 3.997796 4.829298 6.340185 6.351516 3.197309 3.239107 0.000000 11.324952 6.787147 5.285702 6.317404 8.144578 3.429813 4.795595 3.889727 5.736382 2.174679 5.566780 3.453418 7.109276 1.095337 6.960208 2.180012 7.620694 6.980915 9.141437 10.407485 2.509624 5.293434 4.361924 7.891590 6.745649 0.000000 10.070596 6.922828 5.285947 6.313228 8.156178 4.795631 3.429972 5.736489 3.890250 5.566782 2.174771 7.109322 3.453534 6.960121 1.095330 7.620663 2.180042 7.031705 9.172122 9.395424 5.293480 2.509540 7.891837 4.362393 6.774995 7.684022 0.000000 9.754733 5.706979 4.699969 5.237637 6.611544 3.923251 5.352984 3.404655 5.707606 3.450281 6.550282 2.171231 7.092623 2.181115 7.780492 1.095742 8.009707 5.717636 7.517655 8.932157 4.352815 6.677699 2.519342 7.576890 5.544399 2.498073 8.714963 0.000000 7.967169 5.898146 4.700266 5.231628 6.629070 5.353174 3.923360 5.707948 3.405051 6.550502 3.450208 7.092730 2.171325 7.780504 2.181132 8.009736 1.095772 5.791606 7.562958 7.492862 6.677967 4.352710 7.577322 2.519892 5.585618 8.715051 2.498221 9.072152 0.000000 2.886586 3.253760 3.900602 2.521295 1.021994 6.149085 6.106825 4.896856 4.812387 7.349287 7.266489 5.104410 4.927715 7.486940 7.340711 6.497197 6.306111 2.115639 2.134246 2.832081 8.311865 8.251340 4.443816 4.214148 2.290938 8.531140 8.370853 6.962836 6.729204 0.000000 2.997212 3.687355 5.610136 4.372951 2.118790 7.617930 7.775864 6.315689 6.613427 8.649834 8.972571 6.185638 6.829809 8.555026 9.134335 7.422526 8.165043 3.256029 1.105862 2.170079 9.650870 9.891455 5.349787 6.167194 4.503651 9.503366 10.154932 7.650557 8.583231 2.520247 0.000000 3.800218 2.353816 4.880971 3.904214 2.072937 6.721015 6.780922 5.590149 5.703896 7.761329 7.882570 5.669005 5.912092 7.816501 8.032831 6.868637 7.145607 2.506139 1.106618 2.153433 8.679663 8.769356 5.066643 5.372400 4.424194 8.770797 9.011861 7.243256 7.586471 2.988822 1.793082 0.000000 2.436039 3.626445 5.487927 4.458083 2.760869 7.591114 7.167480 6.642591 5.851074 8.867778 8.001717 7.150014 5.446210 9.255659 7.706991 8.487035 6.510784 3.409827 2.199238 1.099251 9.673266 9.026779 6.699213 4.568644 4.773465 10.302569 8.562343 9.065255 6.591059 3.138892 3.103807 2.547678 0.000000 2.434094 4.552764 6.768165 5.628823 3.454980 8.840447 8.628305 7.750022 7.362338 10.016276 9.574430 7.977549 7.137325 10.196249 9.402621 9.262509 8.261445 4.413170 2.195360 1.100048 10.896502 10.562617 7.340933 6.301228 5.881551 11.193179 10.288355 9.662356 8.393022 3.839038 2.509556 2.535561 1.816970 0.000000 C15H14ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,20,19,6,7,8,9,18,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClO1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4s5;s5;s1s19;s10;s11;s12;s13;s4;s14;s15;s16;s17;s5;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4993608 0.1608057 0.1282287 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= 11628 NPrTT= 59114 LenC2= 10001 LenP2D= 32001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1278.03922444303 -1277.82005347372 0.219170969309 -1278.28414208628 -0.464088612557 -1278.31295676368 -0.028814677398 -1278.38369398078 -0.070737217099 -1278.39679186825 -0.013097887478 -1278.39816558574 -0.001373717489 -1278.39825558880 -0.000090003055 -1278.39826722953 -0.000011640730 -1278.39833690573 -0.000069676199 -1278.39833668463 0.000000221096 -1278.39833733356 -0.000000648933 -1278.39833750735 -0.000000173789 -1278.39833756213 -0.000000054781 -1278.39833756357 -0.000000001436 -1278.39833756375 -0.000000000185 -1278.39833756378 -0.000000000031 -1278.39833756 17 1.273067125041e+03 -6.084903140924e+03 1.990191868341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 6.09D+02 1.74D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.32D+02 2.25D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 7.22D-01 1.02D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.07D-04 1.42D-03. 80 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.37D-08 2.12D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.64D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.53D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.437 -11.606 249.080 19.771 3.557 112.563 421.652 -22.600 484.900 66.226 10.101 212.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2705.200S 2018-04-23T07:05:45.000+02:00 -100.70028 -18.74157 -14.07818 -14.07151 -14.03991 -10.04163 -9.97141 -9.95980 -9.94328 -9.94299 -9.91006 -9.90982 -9.90682 -9.90640 -9.90522 -9.90513 -9.90492 -9.90487 -9.89961 -9.89935 -9.17895 -7.00443 -6.99144 -6.99090 -0.98669 -0.94151 -0.86762 -0.83217 -0.77992 -0.76951 -0.75393 -0.70670 -0.68775 -0.68250 -0.65458 -0.65111 -0.60569 -0.57727 -0.56134 -0.55342 -0.54657 -0.53930 -0.52073 -0.49817 -0.47113 -0.46147 -0.45259 -0.42373 -0.41381 -0.41263 -0.40793 -0.39292 -0.39080 -0.38310 -0.38000 -0.37853 -0.37178 -0.36592 -0.36168 -0.33984 -0.32402 -0.32342 -0.31401 -0.30130 -0.29896 -0.28872 -0.27152 -0.26623 -0.25056 -0.24276 -0.23164 -0.22751 -0.22505 -0.19447 -0.18481 -0.05897 -0.04345 -0.02930 -0.01385 -0.00916 0.00329 0.02346 0.07674 0.08183 0.08984 0.09653 0.09878 0.10021 0.10998 0.11780 0.12304 0.13032 0.13318 0.13543 0.13665 0.14317 0.14392 0.16193 0.16972 0.17191 0.17508 0.19737 0.20525 0.20924 0.21881 0.22617 0.23273 0.23576 0.24015 0.24655 0.25014 0.26438 0.26988 0.27518 0.27934 0.28155 0.28996 0.29149 0.29842 0.30821 0.31702 0.32694 0.33722 0.33943 0.34547 0.35921 0.36122 0.36192 0.36675 0.36947 0.37331 0.37940 0.38145 0.38604 0.38949 0.39328 0.40781 0.41518 0.42156 0.43400 0.43846 0.44772 0.45438 0.46964 0.47092 0.47851 0.48136 0.49721 0.50231 0.51418 0.52716 0.54824 0.56636 0.57506 0.58550 0.59331 0.59812 0.60402 0.61061 0.61703 0.62740 0.64115 0.64768 0.65896 0.67311 0.69277 0.70554 0.71161 0.73039 0.74760 0.76498 0.77665 0.79884 0.81396 0.82280 0.82766 0.83360 0.84231 0.88420 0.90805 0.92327 0.93314 0.94078 0.95137 0.95344 0.97060 0.98348 0.99595 1.00138 1.00564 1.03393 1.04882 1.07241 1.08750 1.10541 1.11993 1.13627 1.15480 1.16156 1.18517 1.19903 1.21542 1.23787 1.24929 1.26249 1.33795 1.39311 1.43921 1.46950 1.48472 1.52563 1.68741 5.88938 5.90014 5.91247 8.62771 22.26904 22.35082 22.45678 22.46707 22.53478 22.58012 22.58234 22.58748 22.61133 22.66316 22.67803 22.69540 22.73264 22.77682 22.81183 31.44507 31.47038 31.53816 41.54305 217.49834 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 Cl O 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 -0.082190 -0.258339 -0.253415 -0.438689 -0.384736 0.183168 0.182412 0.270420 0.268863 -0.391868 -0.391426 -0.352112 -0.356628 -0.252130 -0.252303 -0.220577 -0.218779 0.319885 -0.334795 -0.547799 0.233017 0.233079 0.241405 0.241343 0.304640 0.223020 0.223117 0.222667 0.222757 0.298087 0.246135 0.269588 0.282331 0.269851 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 Cl O N N N C C C C C C C C C C C C C C C -0.082190 -0.258339 -0.253415 -0.134050 -0.086650 0.183168 0.182412 0.270420 0.268863 -0.158851 -0.158346 -0.110706 -0.115285 -0.029110 -0.029187 0.002090 0.003978 0.319885 0.180928 0.004383 0.00000 -7.15904947e-01 -2.50864541e-01 -7.21124272e-01 2.38437037e+02 -1.16059328e+01 2.49080133e+02 1.97708415e+01 3.55666598e+00 1.12562691e+02 -1.7559 -0.0020 0.0003 0.0007 4.5058 7.2492 11.5467 25.8619 34.7725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4620 25.7347 34.7566 49.1008 66.8302 103.4955 107.8894 148.3894 173.4454 193.5868 233.3344 269.1907 274.3981 288.4524 334.1189 354.3253 368.1520 422.8112 425.5305 450.0984 456.8366 521.8839 535.7144 557.9802 578.3441 591.0437 610.3882 627.4751 631.7696 696.4644 708.7571 727.1755 730.7712 750.3254 756.3808 779.0509 785.0330 854.1690 856.6432 861.5221 902.4987 936.7105 938.3570 942.0397 973.9233 975.5420 985.0156 989.6980 1012.3873 1022.8723 1032.3070 1071.1497 1114.4316 1118.1429 1154.7891 1163.3000 1169.2953 1176.4603 1204.7757 1233.3573 1238.2289 1241.2266 1300.5124 1311.6116 1313.5639 1370.2981 1387.1271 1404.5434 1406.4028 1438.8002 1441.2497 1443.9431 1444.3056 1460.9628 1475.6962 1486.2404 1492.0391 1588.1404 1594.4972 1617.4944 1636.6746 1660.1078 3000.7010 3058.0095 3067.8158 3127.6455 3128.4491 3137.4128 3139.0454 3152.2146 3153.0668 3154.6112 3165.9513 3166.8736 3486.1911 3540.2268 8.2128 5.4356 5.3803 8.4471 7.8585 3.7217 4.2111 3.5874 5.7159 5.4793 5.3529 2.3326 4.2049 4.7075 1.4758 4.8050 3.6109 3.7631 4.2030 2.8866 2.4797 5.4829 1.4017 4.0501 3.5027 4.4193 7.1638 6.7409 5.6471 4.6112 7.7326 3.7017 3.6652 1.5018 1.4900 2.5050 4.8003 2.2530 1.3691 1.5836 6.9964 1.3831 1.4111 2.7302 1.3162 1.3040 2.5872 6.7688 2.1517 1.7941 1.8784 3.1777 1.5053 2.4704 1.4617 1.1546 1.0782 1.7572 1.6880 2.3414 1.7121 1.5821 1.1765 1.8341 1.8270 1.3112 2.6051 8.4931 4.7745 1.2431 1.3251 1.5596 2.7478 1.7543 3.3085 3.2117 2.0766 7.3678 6.7588 7.8573 7.9759 6.6368 1.0596 1.0856 1.0733 1.0849 1.0850 1.0895 1.0897 1.0948 1.0949 1.1120 1.1002 1.1002 1.0780 1.0770 0.0006 0.0021 0.0038 0.0120 0.0207 0.0235 0.0289 0.0465 0.1013 0.1210 0.1717 0.0996 0.1865 0.2308 0.0971 0.3554 0.2884 0.3964 0.4484 0.3445 0.3049 0.8798 0.2370 0.7429 0.6903 0.9096 1.5726 1.5637 1.3280 1.3179 2.2886 1.1533 1.1532 0.4981 0.5023 0.8958 1.7430 0.9685 0.5919 0.6925 3.3575 0.7150 0.7321 1.4275 0.7356 0.7312 1.4790 3.9063 1.2993 1.1060 1.1794 2.1481 1.1015 1.8197 1.1484 0.9206 0.8686 1.4330 1.4436 2.0985 1.5466 1.4361 1.1724 1.8591 1.8574 1.4507 2.9533 9.8716 5.5642 1.5162 1.6217 1.9158 3.3772 2.2061 4.2450 4.1799 2.7237 10.9488 10.1243 12.1118 12.5879 10.7766 5.6211 5.9815 5.9515 6.2531 6.2566 6.3186 6.3264 6.4091 6.4137 6.5198 6.4972 6.5009 7.7192 7.9533 0.5631 0.3682 0.3571 3.1760 13.3471 3.7096 4.9111 0.0393 1.6812 0.8337 5.4296 1.3498 0.4038 0.5812 17.6628 5.6955 26.3892 8.5711 5.0167 0.7679 13.2096 0.3633 191.3429 3.2430 1.1317 31.3201 3.5040 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