Gaussian 09 GINC-KIMIK2024 CBGUSER 000241984 EM64L-G09RevD.01 18-Jan-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 335.68579999999974 0 1 AuxInfo=1/0/N:25,23,24,18,19,16,17,20,21,11,15,22,8,9,12,14,13,10,1,6,7,2,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:38ClN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s4s9;s8;s3s6s8;s4s5;s5s7s9;s13;s11;s11;s15;s15;s16;s17;s1s20s21;s18;s19;s23s24;s16;s17;s18;s19;s20;s21;s6;s6;s23;s24;s7;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18462.inp" -scrdir="/scratch/" chk=000241984.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 000241984 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 35 14 14 14 14 14 14 12 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 22 8 9 10 12 10 13 13 14 12 32 33 14 36 37 11 12 10 14 16 17 15 18 19 20 26 21 27 23 28 24 29 22 30 22 31 25 34 25 35 38 1.7246 1.3239 1.3756 1.3855 1.3544 1.3768 1.3615 1.3835 1.3687 1.3833 1.0076 1.0139 1.3691 1.0087 1.0095 1.4793 1.4753 1.4472 1.4511 1.4039 1.4047 1.4826 1.4073 1.4068 1.397 1.0911 1.3962 1.0915 1.3965 1.0956 1.3963 1.0932 1.397 1.0904 1.3977 1.0904 1.3985 1.0887 1.3989 1.0884 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 10 10 13 12 12 32 14 14 36 2 2 11 2 2 10 3 3 4 8 8 16 3 3 6 4 4 5 5 5 7 13 13 18 11 11 20 11 11 21 15 15 23 15 15 24 16 16 22 17 17 22 1 1 20 18 18 25 19 19 25 23 23 24 2 3 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 12 13 14 32 33 33 36 37 37 11 12 12 10 14 14 4 9 9 16 17 17 6 8 8 5 15 15 7 9 9 18 19 19 20 26 26 21 27 27 23 28 28 24 29 29 22 30 30 22 31 31 20 21 21 25 34 34 25 35 35 24 38 38 118.1704 117.5918 117.8598 118.4836 119.7225 118.3677 116.4277 120.6316 120.6687 118.6302 118.6827 120.6343 120.683 122.29 121.1857 116.5243 119.0287 119.4715 121.4971 119.8635 119.7746 120.361 116.9018 121.8192 121.2217 124.94 117.8662 117.1937 117.5314 120.6944 121.7737 119.9244 120.4828 119.5928 119.9942 119.9009 120.1028 120.0025 119.9836 120.0109 120.0074 119.8379 120.1547 120.02 119.9273 120.0527 118.7671 120.6208 120.6115 118.7634 120.6423 120.593 118.9664 118.9264 122.1071 120.1806 119.7428 120.0767 120.1774 119.8085 120.014 120.0218 119.9961 119.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 12 12 10 10 13 13 10 10 14 14 13 13 32 32 33 33 36 36 37 37 2 2 12 12 2 2 11 11 2 2 14 14 2 2 10 10 8 8 17 17 8 8 16 16 4 4 5 5 13 13 19 19 13 13 18 18 11 11 26 26 11 11 27 27 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 18 18 34 34 19 19 35 35 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 8 8 9 9 10 10 12 12 10 10 13 13 13 13 14 14 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 11 12 10 14 4 9 6 8 3 9 5 15 4 15 7 9 3 8 3 8 5 9 5 9 16 17 16 17 3 6 3 6 3 4 3 4 5 7 5 7 20 26 20 26 21 27 21 27 18 19 18 19 23 28 23 28 24 29 24 29 22 30 22 30 22 31 22 31 25 34 25 34 25 35 25 35 1 21 1 21 1 20 1 20 24 38 24 38 23 38 23 38 -179.7673 0.2754 -0.621 179.4213 -179.1755 1.4132 175.4921 -1.7836 -179.6305 -0.2316 -0.0429 -179.9411 0.1984 -179.9028 179.6715 -0.0756 162.2715 -20.4354 9.309 -173.3979 1.4729 -178.7829 178.4007 -1.8551 -66.2167 113.4285 113.7406 -66.6142 0.9681 -176.1908 -178.9884 3.8527 -0.2294 -179.6256 179.7302 0.3339 179.7857 0.0495 -0.1743 -179.9105 -179.5786 0.9452 0.7783 -178.6979 179.6437 -0.9907 -0.7129 178.6528 2.6776 -177.3084 -177.2286 2.7854 179.9993 -0.0481 -0.0146 179.938 179.9888 -0.0423 0.0028 179.9716 -0.2986 179.9926 179.1765 -0.5323 0.1699 179.758 -179.1955 0.3926 0.0135 -179.9952 -179.939 0.0524 0.0102 179.9997 -179.9587 0.0309 179.8136 -0.2498 -0.4775 179.4591 -179.7491 0.3143 0.6626 -179.274 -0.0005 179.9987 -179.9918 0.0074 -0.0114 179.9894 179.9991 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 16290 NPrTT= 83999 LenC2= 12738 LenP2D= 40064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.61D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00598 0.00982 0.01260 0.01426 0.01468 0.01620 0.01684 0.01692 0.01737 0.01809 0.01836 0.01900 0.01948 0.01983 0.02011 0.02060 0.02065 0.02073 0.02085 0.02087 0.02093 0.02101 0.02102 0.02106 0.02111 0.02115 0.02122 0.02124 0.02126 0.02127 0.02130 0.02141 0.02378 0.02902 0.04251 0.14753 0.15875 0.15915 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16050 0.16122 0.19846 0.21995 0.22001 0.22001 0.23406 0.23488 0.24508 0.24871 0.24968 0.24984 0.24994 0.24996 0.24997 0.25000 0.25007 0.25078 0.25243 0.25363 0.28108 0.30333 0.34169 0.34292 0.34440 0.34498 0.34647 0.34690 0.34768 0.34819 0.34928 0.34979 0.35096 0.36443 0.37640 0.39121 0.41253 0.41607 0.41668 0.42251 0.44844 0.45194 0.45290 0.45624 0.45814 0.45926 0.45975 0.46064 0.46205 0.46321 0.46489 0.46629 0.46801 0.47838 0.48059 0.48797 0.49803 0.50949 0.51417 0.52646 0.53424 0.58980 RFO step: Lambda=-4.77282624D-07. 1 2 3 0.00111464 0.00000144 0.00000000 0.00000091 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.44163 2.55184 2.59326 2.60449 2.56330 2.59977 2.57697 2.62208 2.56185 2.60557 1.92089 1.92656 2.58234 1.92257 1.92629 2.81038 2.77741 2.72275 2.73777 2.68736 2.68977 2.80918 2.68617 2.68513 2.66312 2.06775 2.66830 2.07016 2.66340 2.06747 2.66489 2.06671 2.66362 2.06683 2.66085 2.06693 2.67634 2.07069 2.67508 2.07083 2.07146 2.06752 2.05538 2.03447 2.04819 2.12843 2.04135 2.09991 2.08509 2.07022 2.12691 2.05305 2.07657 2.15336 2.13860 2.10169 2.04241 2.07670 2.08419 2.12208 2.08212 2.13250 2.06754 2.02344 2.13970 2.11960 2.20651 2.04534 2.03133 2.08948 2.11262 2.08107 2.09407 2.10512 2.08399 2.11510 2.07241 2.09568 2.11143 2.09848 2.07182 2.09778 2.06122 2.12419 2.09839 2.06570 2.11910 2.07343 2.10848 2.10128 2.07492 2.10570 2.10248 2.07997 2.07950 2.12370 2.09811 2.09160 2.09347 2.09735 2.09222 2.09362 2.09075 2.09625 2.09619 -3.10240 0.06038 0.01739 3.12441 -3.13103 0.03279 -3.06349 0.04610 -3.10565 0.01321 -0.00476 3.13879 -0.00529 3.13436 -3.12891 0.00673 2.99645 -0.11353 0.03024 -3.07975 0.01183 -3.12392 3.10701 -0.02873 -0.65595 2.43610 2.46345 -0.72769 -0.09667 3.01119 3.06740 -0.10793 -0.06799 3.09643 3.10707 -0.01170 -3.10766 0.02801 0.00122 3.13688 3.11640 -0.02546 0.02249 -3.11936 -3.10793 -0.02503 -0.01548 3.06742 0.00130 -3.13997 -3.13854 0.00338 3.14151 -0.00004 -0.00040 3.14124 3.14143 -0.00029 0.00016 -3.14156 -0.01011 3.12992 3.13174 -0.01141 -0.00365 3.12404 -3.08742 0.04026 0.00040 3.14158 -3.14124 -0.00006 0.00008 -3.14153 -3.14138 0.00020 3.13799 -0.00991 -0.00205 3.13323 -3.13120 0.01670 0.02427 -3.11101 -0.00016 3.14118 -3.14134 0.00001 -0.00008 -3.14142 3.14152 0.00018 0.00010 0.00006 0.00010 0.00005 0.00003 0.00003 0.00006 -0.00001 0.00004 0.00006 0.00003 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00003 -0.00008 0.00002 -0.00002 0.00008 0.00003 0.00004 0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00005 -0.00001 -0.00007 0.00008 -0.00004 0.00001 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00007 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00006 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00006 -0.00003 0.00002 -0.00001 -0.00007 0.00002 0.00001 -0.00006 -0.00003 0.00004 0.00003 0.00002 -0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00006 -0.00003 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00001 0.00006 0.00003 0.00000 0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00007 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00009 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00012 0.00003 -0.00014 0.00013 0.00002 0.00008 -0.00011 0.00002 -0.00006 0.00004 -0.00002 0.00006 -0.00001 0.00006 -0.00011 0.00006 0.00004 0.00002 -0.00010 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 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0.00062 0.00104 -0.00057 -0.00015 0.00012 0.00021 0.00151 0.00159 0.00047 0.00185 -0.00093 0.00045 0.00111 -0.00008 0.00114 -0.00006 0.00020 -0.00023 0.00018 -0.00025 -0.00045 -0.00046 -0.00054 -0.00056 0.00062 0.00018 0.00070 0.00027 0.00164 0.00167 -0.00057 -0.00053 -0.00011 -0.00019 -0.00014 -0.00022 0.00012 -0.00004 0.00015 -0.00001 0.00001 -0.00029 0.00003 -0.00028 -0.00033 -0.00067 0.00009 -0.00025 0.00006 0.00003 0.00014 0.00012 -0.00008 -0.00004 0.00008 0.00012 -0.00014 0.00038 0.00016 0.00068 0.00030 -0.00022 0.00064 0.00012 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00009 0.00015 0.00008 0.00001 0.00001 0.00014 -0.00003 0.00007 0.00009 0.00008 0.00000 0.00007 0.00005 0.00007 -0.00001 0.00006 -0.00013 0.00003 -0.00002 0.00021 0.00009 0.00011 0.00009 -0.00009 0.00002 -0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00013 0.00007 0.00010 0.00007 0.00007 0.00004 0.00006 0.00005 0.00002 -0.00006 0.00010 -0.00001 -0.00009 -0.00027 -0.00038 0.00021 -0.00014 -0.00033 0.00044 -0.00022 0.00007 0.00016 0.00009 -0.00015 0.00006 0.00008 -0.00001 -0.00003 -0.00004 0.00014 -0.00009 0.00016 -0.00005 -0.00011 0.00004 -0.00010 0.00006 0.00020 0.00002 -0.00023 0.00004 0.00000 -0.00004 0.00001 0.00012 -0.00014 0.00003 0.00004 -0.00009 0.00001 -0.00025 0.00024 0.00001 -0.00020 0.00019 0.00019 -0.00006 -0.00013 0.00011 -0.00008 -0.00003 0.00009 0.00016 -0.00024 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00075 -0.00016 -0.00143 -0.00143 0.00165 -0.00091 -0.00077 -0.00067 -0.00262 0.00000 0.00098 -0.00199 -0.00126 0.00169 0.00089 0.00054 -0.00281 -0.00292 -0.00002 -0.00013 0.00031 0.00065 -0.00025 0.00009 0.00048 0.00072 0.00144 0.00168 0.00127 0.00138 0.00030 0.00042 0.00204 -0.00058 0.00204 -0.00058 0.00029 -0.00005 0.00030 -0.00005 -0.00043 -0.00039 -0.00067 -0.00063 0.00055 0.00024 0.00079 0.00049 0.00179 0.00183 -0.00087 -0.00084 -0.00011 -0.00016 -0.00015 -0.00020 0.00013 -0.00004 0.00017 -0.00001 0.00010 -0.00024 0.00006 -0.00027 -0.00035 -0.00063 -0.00005 -0.00033 0.00006 0.00005 0.00011 0.00010 -0.00009 -0.00006 0.00009 0.00012 -0.00016 0.00037 0.00017 0.00070 0.00028 -0.00025 0.00056 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00004 -0.00002 3.44168 2.55193 2.59341 2.60457 2.56331 2.59978 2.57711 2.62206 2.56192 2.60566 1.92097 1.92655 2.58241 1.92262 1.92637 2.81038 2.77747 2.72263 2.73780 2.68734 2.68998 2.80927 2.68628 2.68522 2.66303 2.06777 2.66825 2.07017 2.66339 2.06748 2.66488 2.06673 2.66375 2.06690 2.66096 2.06700 2.67641 2.07073 2.67514 2.07088 2.07148 2.06746 2.05548 2.03446 2.04810 2.12816 2.04097 2.10012 2.08495 2.06988 2.12736 2.05283 2.07664 2.15353 2.13869 2.10153 2.04247 2.07678 2.08418 2.12205 2.08208 2.13264 2.06745 2.02360 2.13965 2.11949 2.20656 2.04524 2.03139 2.08968 2.11264 2.08084 2.09411 2.10512 2.08396 2.11511 2.07253 2.09554 2.11146 2.09853 2.07173 2.09779 2.06096 2.12443 2.09840 2.06550 2.11929 2.07362 2.10842 2.10115 2.07503 2.10562 2.10245 2.08005 2.07966 2.12346 2.09812 2.09158 2.09349 2.09737 2.09220 2.09362 2.09074 2.09627 2.09618 -3.10165 0.06021 0.01596 3.12298 -3.12938 0.03188 -3.06426 0.04543 -3.10827 0.01321 -0.00378 3.13680 -0.00655 3.13605 -3.12802 0.00727 2.99364 -0.11645 0.03021 -3.07988 0.01214 -3.12327 3.10676 -0.02865 -0.65547 2.43682 2.46488 -0.72601 -0.09540 3.01257 3.06770 -0.10751 -0.06595 3.09584 3.10911 -0.01228 -3.10736 0.02796 0.00151 3.13683 3.11597 -0.02585 0.02182 -3.11999 -3.10738 -0.02478 -0.01468 3.06791 0.00309 -3.13814 -3.13941 0.00254 3.14140 -0.00020 -0.00055 3.14104 3.14156 -0.00034 0.00033 -3.14157 -0.01001 3.12969 3.13181 -0.01168 -0.00400 3.12341 -3.08748 0.03993 0.00046 -3.14156 -3.14113 0.00004 -0.00002 -3.14158 -3.14129 0.00033 3.13783 -0.00954 -0.00188 3.13394 -3.13092 0.01645 0.02483 -3.11098 -0.00015 3.14118 -3.14131 0.00002 -0.00008 -3.14141 3.14149 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000028 0.006891 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025682e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 22 8 9 10 12 10 13 13 14 12 32 33 14 36 37 11 12 10 14 16 17 15 18 19 20 26 21 27 23 28 24 29 22 30 22 31 25 34 25 35 38 1.8212 1.3504 1.3723 1.3782 1.3564 1.3757 1.3637 1.3875 1.3557 1.3788 1.0165 1.0195 1.3665 1.0174 1.0193 1.4872 1.4697 1.4408 1.4488 1.4221 1.4234 1.4866 1.4215 1.4209 1.4093 1.0942 1.412 1.0955 1.4094 1.0941 1.4102 1.0937 1.4095 1.0937 1.4081 1.0938 1.4163 1.0958 1.4156 1.0958 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 10 10 13 12 12 32 14 14 36 2 2 11 2 2 10 3 3 4 8 8 16 3 3 6 4 4 5 5 5 7 13 13 18 11 11 20 11 11 21 15 15 23 15 15 24 16 16 22 17 17 22 1 1 20 18 18 25 19 19 25 23 23 24 2 3 4 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 12 13 14 32 33 33 36 37 37 11 12 12 10 14 14 4 9 9 16 17 17 6 8 8 5 15 15 7 9 9 18 19 19 20 26 26 21 27 27 23 28 28 24 29 29 22 30 30 22 31 31 20 21 21 25 34 34 25 35 35 24 38 38 118.4603 117.7644 116.5667 117.3525 121.95 116.9608 120.3162 119.4667 118.6146 121.8632 117.6309 118.9785 123.3787 122.5327 120.4178 117.0215 118.9862 119.415 121.5861 119.2967 122.1832 118.4611 115.9343 122.5957 121.4439 126.4239 117.1895 116.3865 119.7184 121.0443 119.2364 119.9814 120.6146 119.4039 121.1861 118.7404 120.0735 120.9758 120.2343 118.7065 120.1937 118.099 121.7073 120.2289 118.3558 121.4154 118.7987 120.8067 120.3945 118.884 120.6478 120.4634 119.1734 119.1464 121.6792 120.2128 119.84 119.9472 120.1694 119.8753 119.9553 119.7913 120.1061 120.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 12 12 10 10 13 13 10 10 14 14 13 13 32 32 33 33 36 36 37 37 2 2 12 12 2 2 11 11 2 2 14 14 2 2 10 10 8 8 17 17 8 8 16 16 4 4 5 5 13 13 19 19 13 13 18 18 11 11 26 26 11 11 27 27 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 18 18 34 34 19 19 35 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 8 8 9 9 10 10 12 12 10 10 13 13 13 13 14 14 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 11 12 10 14 4 9 6 8 3 9 5 15 4 15 7 9 3 8 3 8 5 9 5 9 16 17 16 17 3 6 3 6 3 4 3 4 5 7 5 7 20 26 20 26 21 27 21 27 18 19 18 19 23 28 23 28 24 29 24 29 22 30 22 30 22 31 22 31 25 34 25 34 25 35 25 35 1 21 1 21 1 20 1 20 24 38 24 38 23 38 23 -177.7546 3.4593 0.9964 179.0153 -179.395 1.8787 -175.5248 2.6412 -177.9404 0.7571 -0.2726 179.8396 -0.3029 179.5856 -179.2734 0.3855 171.684 -6.505 1.7324 -176.4566 0.6776 -178.9875 178.0188 -1.6463 -37.5833 139.5782 141.145 -41.6934 -5.5386 172.5283 175.7493 -6.1839 -3.8958 177.4121 178.022 -0.6701 -178.0555 1.605 0.0696 179.7301 178.5563 -1.4587 1.2888 -178.7262 -178.0711 -1.434 -0.8867 175.7503 0.0743 -179.9072 -179.825 0.1936 179.9953 -0.002 -0.023 179.9797 179.9908 -0.0167 0.0093 -179.9983 -0.5795 179.3313 179.4357 -0.6535 -0.2089 178.9942 -176.8963 2.3068 0.0231 -180.0006 -179.9796 -0.0034 0.0044 -179.9962 -179.9878 0.0116 179.7938 -0.5677 -0.1174 179.5211 -179.4048 0.9566 1.3906 -178.248 -0.0093 179.9765 -179.9856 0.0003 -0.0044 -179.9903 179.9961 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.68579999999974 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-0.12858 0.25465 0.29042 1.15970 0.83028 0.88231 0.74968 0.94442 1.11566 0.88356 -0.05598 0.20595 0.29330 1.15967 0.83038 0.87682 0.74222 0.99127 1.05728 0.90162 0.05457 0.14625 0.31372 1.15910 0.83123 0.82478 0.75689 0.99600 0.96933 1.18210 0.16420 0.19910 0.51520 1.15904 0.83132 0.82175 0.73882 1.01260 0.96498 1.18496 0.18069 0.19436 0.51949 1.17428 0.81393 0.75964 0.42573 0.91946 0.87466 0.81126 -0.11659 0.14195 0.26570 1.17420 0.81409 0.75375 0.37323 0.85974 0.91762 0.85787 0.04743 0.10258 0.24250 1.17437 0.81403 0.77620 0.31973 0.89264 0.89097 0.78083 -0.04589 0.24864 0.21038 1.17429 0.81381 0.75119 0.44534 0.90962 0.81180 0.90922 -0.11831 0.18087 -0.18709 1.17443 0.81403 0.77393 0.32665 0.88191 0.88206 0.77408 0.02902 0.12024 0.19078 1.17446 0.81391 0.77917 0.38788 0.93821 0.84847 0.74820 -0.02203 0.24413 0.22355 1.17443 0.81394 0.77878 0.27466 0.90328 0.87600 0.76000 0.07824 0.05653 0.17803 1.17433 0.81380 0.75697 0.45328 0.89854 0.93482 0.78645 -0.08854 -0.26534 0.21508 1.17438 0.81395 0.75525 0.54396 0.92612 0.77302 0.92073 0.09052 0.20456 0.17865 1.17437 0.81398 0.75327 0.54257 0.92239 0.78280 0.92103 0.05175 0.23674 0.17884 1.17437 0.81396 0.75537 0.55664 0.94192 0.94150 0.73551 0.05581 0.16909 0.21613 1.17437 0.81398 0.75479 0.54599 0.93007 0.95041 0.74085 0.03247 0.19089 0.22407 1.17435 0.81406 0.75303 0.50689 0.92437 0.79458 0.91231 0.01617 0.22105 0.08509 1.17435 0.81406 0.75256 0.50739 0.92931 0.79051 0.91183 0.04320 0.19866 0.08465 1.17439 0.81398 0.75554 0.60930 0.79673 0.84580 0.95335 -0.06175 0.22736 0.03854 1.17438 0.81410 0.75431 0.51472 0.92752 0.93781 0.76001 -0.01669 0.12061 0.24689 1.17437 0.81410 0.75424 0.51340 0.93270 0.93148 0.76154 0.03411 0.07168 0.24684 1.17441 0.81412 0.75862 0.51074 0.94517 0.92056 0.74851 0.15303 -0.02500 0.23690 0.51489 0.22419 0.51508 0.21750 0.50972 0.20569 0.51252 0.21587 0.51321 0.22674 0.51319 0.22552 0.49703 0.17577 0.49000 0.17934 0.51949 0.25019 0.51987 0.25168 0.49160 0.17920 0.48991 0.16710 0.51946 0.25030 -3.2722 -0.9153 -0.5267 3.4383 -146.3126 -132.3228 -148.8429 -10.7497 0.5931 3.0388 -3.8198 10.1700 -6.3501 -10.7497 0.5931 3.0388 347.2076 -12.4531 9.4136 53.7225 38.4941 5.5879 3.7400 0.1689 -3.1162 -6.8603 -18057.9249 -1179.2441 -369.4369 -92.6141 -50.8445 -159.3340 -80.7819 -9.0522 -83.8501 -3144.9778 -3103.8028 -359.2980 71.3833 9.3876 4.3882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.68579999999974 AuxInfo=1/0/N:25,23,24,18,19,16,17,20,21,11,15,22,8,9,12,14,13,10,1,6,7,2,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:38ClN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s4s9;s8;s3s6s8;s4s5;s5s7s9;s13;s11;s11;s15;s15;s16;s17;s1s20s21;s18;s19;s23s24;s16;s17;s18;s19;s20;s21;s6;s6;s23;s24;s7;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835065 0.000000 8.405983 2.857163 0.000000 10.292667 3.718528 2.372740 0.000000 10.462992 3.684811 4.182977 2.455982 0.000000 6.883631 3.690384 2.318820 4.690741 6.295687 0.000000 8.850488 2.811198 4.860222 4.188622 2.354142 6.369790 0.000000 6.132449 1.350374 2.479520 4.165855 4.780786 2.485067 4.161128 0.000000 8.195922 1.372292 2.434351 2.458675 2.441824 4.094021 2.429029 2.339421 0.000000 8.920513 2.466935 1.378237 1.375741 2.805145 3.578786 3.715871 2.790871 1.440819 0.000000 4.645957 2.428582 3.845939 5.651448 6.095694 3.010765 5.049221 1.487191 3.691374 4.277185 0.000000 7.076885 2.430381 1.356438 3.597608 4.961408 1.378809 5.017654 1.469743 2.718599 2.341200 2.603266 0.000000 10.922196 4.112085 3.594617 1.363673 1.387547 5.883844 3.603411 4.910630 2.740358 2.330314 6.355864 4.671075 0.000000 9.140261 2.448529 3.729594 2.822147 1.355674 5.539466 1.366518 3.673558 1.448766 2.464063 4.875839 4.165428 2.343437 0.000000 12.404731 5.598347 4.806024 2.433520 2.443056 7.123099 4.797055 6.368294 4.226817 3.685478 7.825899 6.002184 1.486554 3.683048 0.000000 4.103564 2.917213 4.935865 6.483345 6.496619 4.248561 5.023091 2.510753 4.263628 5.139765 1.422092 3.790141 6.990763 5.184512 8.474142 0.000000 4.105472 3.650052 4.476293 6.503478 7.208609 3.073733 6.283777 2.548068 4.805597 5.161911 1.423363 3.174260 7.339718 6.049748 8.770486 2.444908 0.000000 13.107522 6.441941 5.013798 2.820055 3.746715 7.262346 6.078372 6.985208 5.097368 4.195785 8.469903 6.332362 2.518389 4.859639 1.421461 9.265187 9.286428 0.000000 13.246389 6.424823 6.083166 3.736411 2.826901 8.390176 4.996174 7.370828 5.090237 4.855492 8.775760 7.196508 2.525907 4.182520 1.420909 9.277806 9.796874 2.454138 0.000000 2.793980 4.288483 6.231974 7.873654 7.850222 5.216702 6.223157 3.814950 5.649757 6.520697 2.466555 5.002838 8.384633 6.518682 9.869591 1.409263 2.830660 10.663580 10.650159 0.000000 2.792397 4.820096 5.875059 7.892014 8.452588 4.312252 7.283692 3.840884 6.072174 6.539892 2.467491 4.553914 8.680455 7.229809 10.127830 2.828145 1.412006 10.683888 11.108595 2.460488 0.000000 1.821232 5.055602 6.604977 8.472364 8.715022 5.219752 7.241257 4.311271 6.404989 7.099690 2.824756 5.289079 9.121594 7.412279 10.601870 2.426237 2.428404 11.288304 11.475811 1.409530 1.408063 0.000000 14.514985 7.828111 6.392051 4.229461 4.897037 8.607181 7.250918 8.394404 6.472959 5.605185 9.878807 7.722751 3.812370 6.113933 2.454003 10.662561 10.684929 1.409411 2.827972 12.062745 12.084395 12.696254 0.000000 14.641130 7.814924 7.260555 4.888146 4.237102 9.577085 6.373623 8.718200 6.468235 6.114663 10.142655 8.445406 3.818255 5.592711 2.454641 10.674343 11.131508 2.828837 1.410201 12.051736 12.461658 12.863805 2.449870 0.000000 15.235516 8.435170 7.396728 5.089548 5.097871 9.677650 7.381632 9.174062 7.063786 6.431951 10.642594 8.679482 4.323523 6.424640 2.836984 11.307335 11.537646 2.449723 2.449294 12.704658 12.912598 13.429776 1.416258 1.415590 0.000000 4.968459 2.651847 4.964401 6.193422 5.918963 4.701347 4.317342 2.697319 3.890871 4.927206 2.171652 4.017098 6.539403 4.606882 8.001085 1.094207 3.433014 8.888001 8.701828 2.174572 3.922254 3.422444 10.259212 10.099451 10.810387 0.000000 4.955477 3.960042 4.156660 6.256463 7.248310 2.672495 6.631370 2.784791 4.902091 4.994862 2.190053 2.962717 7.205367 6.213307 8.568766 3.443209 1.095479 8.951429 9.674286 3.924867 2.163281 3.415360 10.324075 10.956509 11.253934 4.344871 0.000000 12.605202 6.150094 4.304776 2.433329 4.071249 6.453888 6.278741 6.493475 4.881043 3.742892 7.969337 5.657158 2.698958 4.962617 2.163900 8.872130 8.687322 1.094058 3.434095 10.255368 10.097103 10.786907 2.191863 3.922544 3.452079 8.593352 8.279303 0.000000 12.863057 6.123636 6.282485 4.065439 2.441808 8.532041 4.286649 7.209661 4.873097 4.956181 8.536863 7.255686 2.715932 3.727388 2.165913 8.900352 9.628366 3.435644 1.093656 10.235797 10.878669 11.134603 3.921376 2.189186 3.449423 8.256274 9.608881 4.319974 0.000000 2.923124 4.971361 7.104630 8.603776 8.354383 6.197539 6.545495 4.691814 6.302363 7.283373 3.459682 5.929232 9.004967 7.013040 10.478090 2.181975 3.924343 11.348883 11.164872 1.093718 3.448100 2.177836 12.732432 12.569800 13.298720 2.517758 5.018408 11.004635 10.673208 0.000000 2.922477 5.763926 6.546005 8.631159 9.329682 4.820984 8.248176 4.727807 6.957938 7.311750 3.460156 5.253019 9.483290 8.146371 10.900761 3.921701 2.182809 11.379874 11.922798 3.448714 1.093773 2.177293 12.765805 13.252079 13.643954 5.015736 2.496122 10.741417 11.736904 4.346843 0.000000 6.038531 4.039066 3.257887 5.616052 7.035343 1.016493 6.822377 2.714389 4.711441 4.424607 2.703497 2.101835 6.750087 6.150066 8.042035 3.851141 2.509371 8.243306 9.270430 4.605854 3.558464 4.463399 9.598428 10.493005 10.644253 4.467423 2.256922 7.455339 9.344779 5.593831 4.031868 0.000000 7.788051 4.476862 2.454262 4.710706 6.622663 1.019489 7.012912 3.387149 4.636632 3.825754 4.028930 2.053068 6.005976 6.045083 7.102326 5.250395 4.025363 7.041623 8.441655 6.212046 5.215890 6.175121 8.322310 9.534859 9.486889 5.653974 3.490987 6.135714 8.710197 7.181626 5.616290 1.766015 0.000000 15.121230 8.563821 6.830902 4.869901 5.871983 8.934567 8.220776 9.001695 7.238939 6.226120 10.482266 8.185035 4.690140 7.027903 3.445988 11.344748 11.204094 2.173484 3.923733 12.738034 12.614282 13.302020 1.095762 3.442999 2.180799 11.000257 10.767453 2.529731 5.017121 13.451604 13.241984 9.941986 8.532241 0.000000 15.335281 8.542143 8.228385 5.863000 4.876214 10.541823 6.808782 9.532133 7.231187 7.025736 10.920126 9.366493 4.698449 6.209402 3.446702 11.364113 11.950718 3.924674 2.174638 12.719225 13.249551 13.584468 3.443232 1.095838 2.180348 10.734339 11.824646 5.018358 2.526165 13.176996 14.064155 11.434291 10.546642 4.348913 0.000000 9.676528 3.828303 5.754690 4.773734 2.555760 7.364501 1.017381 5.178153 3.354185 4.527730 6.039190 6.004129 3.932318 2.066453 4.888459 5.933393 7.265965 6.260967 4.791338 7.071317 8.226571 8.126129 7.302560 6.092886 7.235992 5.176503 7.617219 6.625820 3.918441 7.304082 9.188437 7.835714 7.977491 8.330620 6.374252 0.000000 7.905099 2.430833 4.953722 4.759667 3.267616 6.117489 1.019349 3.733292 2.588964 4.014380 4.369193 4.830309 4.401146 2.059287 5.694370 4.177181 5.613093 6.913865 5.988027 5.299379 6.496611 6.347863 8.142611 7.375006 8.347594 3.472991 6.083223 7.006725 5.303430 5.581295 7.482643 6.430669 6.872646 9.077783 7.826696 1.780184 0.000000 16.329861 9.531303 8.440201 6.159132 6.167296 10.702790 8.423959 10.262744 8.159952 7.511154 11.733524 9.738146 5.419689 7.503006 3.933152 12.402494 12.615127 3.442391 3.442208 13.800291 13.994197 14.523377 2.182843 2.182204 1.096168 11.899371 12.309675 4.361489 4.358399 14.390291 14.713399 11.678960 10.468766 2.513105 2.512553 8.226172 9.401602 0.000000 0.7576104 0.0701310 0.0648233 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 83999 LenC2= 12720 LenP2D= 39986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.63D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 253 253 253 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1480.54571491754 -1480.61239913918 -0.066684221639 -1480.84938154410 -0.236982404921 -1480.85373276697 -0.004351222864 -1480.88445640089 -0.030723633924 -1480.89037463450 -0.005918233611 -1480.89079898931 -0.000424354808 -1480.89081647677 -0.000017487466 -1480.89083158343 -0.000015106651 -1480.89097434301 -0.000142759587 -1480.89097432063 0.000000022385 -1480.89097449062 -0.000000169992 -1480.89097484678 -0.000000356164 -1480.89097488765 -0.000000040864 -1480.89097488864 -0.000000000996 -1480.89097488874 -0.000000000098 -1480.89097488877 -0.000000000025 -1480.89097488871 0.000000000055 -1480.89097489 18 1.475379841387e+03 -7.508422568865e+03 2.532501159592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28736804e+00 -3.60098143e-01 -2.07224036e-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 35 36 37 38 17 7 7 7 7 7 7 6 6 6 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 -0.045549079 -0.005541893 -0.000545498 0.012554747 -0.014756485 -0.003378446 0.002794863 -0.000969546 0.001179064 -0.001269560 0.007355055 0.000446818 -0.004422759 -0.004157536 -0.000492569 0.001826698 -0.004530929 -0.006787888 -0.004309750 0.005794380 0.001027800 -0.005307983 0.018549169 0.002336672 0.006898021 -0.001181536 -0.000583959 0.000802985 -0.003803583 -0.001140404 0.010001386 0.002845556 -0.000248681 0.005892077 -0.002666681 0.005332005 -0.012088185 -0.002157845 0.000100561 0.011474930 0.001544280 -0.000247591 -0.013083485 -0.001487239 -0.000107562 0.003042479 -0.003184487 -0.005521569 0.002175535 0.004664101 0.005172766 -0.005326133 0.011903445 0.001131071 -0.002201395 -0.011531322 -0.001062749 -0.000692106 -0.003357727 -0.007429050 -0.002318795 0.001770881 0.007795678 0.021728469 0.002915424 0.000358133 0.001492240 0.008899694 0.000981925 0.004412802 -0.007602214 -0.000868975 0.012396965 0.001090043 0.000082973 0.001585207 -0.000217117 -0.001651525 0.000900356 0.001092772 0.001869828 -0.001976202 -0.003133919 -0.000400256 -0.002864487 0.001068198 0.000186949 -0.001938434 -0.000696414 -0.001676930 -0.002034097 0.000100659 0.001657067 -0.011512033 -0.003004645 0.000835880 0.007318317 0.003280681 0.001953997 0.001928236 0.004297358 0.000497349 0.003142987 -0.003914788 -0.000477298 0.009180670 -0.002758625 -0.000309957 -0.009492311 0.002892242 -0.000058176 0.004836820 0.000590595 0.000042547 0.045549079 0.007049428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1480.90350753126 -1480.90357513078 -0.000067599520 -1480.90357382683 0.000001303949 -1480.90370320432 -0.000129377497 -1480.90370160287 0.000001601450 -1480.90370374885 -0.000002145980 -1480.90370375335 -0.000000004492 -1480.90370378179 -0.000000028443 -1480.90370378300 -0.000000001206 -1480.90370378315 -0.000000000157 -1480.90370378324 -0.000000000084 -1480.90370378 11 1.474721602951e+03 -7.485602626975e+03 2.521404234426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715593 -14.034098 -14.031593 -14.028666 -14.007221 -13.995957 -13.988395 -10.006380 -9.997847 -9.984383 -9.980409 -9.974693 -9.971942 -9.952918 -9.946010 -9.938958 -9.938150 -9.937434 -9.933908 -9.908843 -9.903925 -9.900556 -9.899732 -9.897228 -9.895296 -9.194602 -7.020359 -7.006696 -7.006228 -0.934314 -0.904902 -0.874119 -0.861790 -0.830318 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2018-01-18T20:53:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N N N N N C C C 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 -0.001462 0.035904 0.015100 -0.008879 -0.073771 -0.597935 -0.608005 -0.070023 -0.143011 -0.061895 0.309268 0.032858 -0.135947 0.106105 0.320624 -0.381139 -0.377734 -0.360319 -0.357877 -0.201892 -0.206518 -0.153236 -0.233651 -0.234474 -0.237053 0.260919 0.267425 0.284586 0.271611 0.260051 0.261293 0.327201 0.330662 0.230319 0.228445 0.329204 0.342996 0.230247 0.00000 -13.99596 -13.98840 -10.00638 -9.99785 -9.98438 -9.98041 -9.97469 -9.97194 -9.95292 -9.94601 -9.93896 -9.93815 -9.93743 -9.93391 -9.90884 -9.90393 -9.90056 -9.89973 -9.89723 -9.89530 -9.19460 -7.02036 -7.00670 -7.00623 -0.93431 -0.90490 -0.87412 -0.86179 -0.83032 -0.82237 -0.78764 -0.77960 -0.77015 -0.72729 -0.70825 -0.69747 -0.67004 -0.66712 -0.62820 -0.61946 -0.59122 -0.57800 -0.56505 -0.54867 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97463 1.01033 1.08892 0.92804 1.78244 1.80208 1.80297 0.22885 0.22762 0.22748 0.66532 0.91201 0.92409 0.57297 0.95883 0.97165 1.15971 0.83030 0.88060 0.76662 0.97044 1.12545 0.83652 -0.05075 0.23875 0.27545 1.15971 0.83031 0.88262 0.76171 0.94048 1.11170 0.88521 -0.12055 0.25430 0.29111 1.15972 0.83024 0.88484 0.75550 0.94780 1.09539 0.89391 -0.04631 0.19757 0.29159 1.15966 0.83037 0.87771 0.74048 0.99514 1.04850 0.90952 0.04571 0.15032 0.30384 1.15907 0.83129 0.81950 0.75733 0.99623 0.96740 1.18774 0.18478 0.21326 0.51716 1.15906 0.83131 0.82092 0.74896 1.00802 0.97208 1.17538 0.18508 0.20525 0.50721 1.17430 0.81397 0.75893 0.42603 0.90852 0.86978 0.81412 -0.11365 0.11403 0.25471 1.17419 0.81407 0.75534 0.36639 0.86078 0.92023 0.85799 0.05082 0.10985 0.23813 1.17435 0.81402 0.77698 0.31055 0.89518 0.89062 0.78661 -0.04957 0.23503 0.21136 1.17434 0.81384 0.75182 0.46838 0.90006 0.84756 0.85896 -0.11379 0.04212 -0.07200 1.17442 0.81404 0.77364 0.31327 0.88450 0.88206 0.77604 0.03074 0.10894 0.18703 1.17447 0.81391 0.77871 0.39184 0.93713 0.84440 0.74978 -0.02752 0.23840 0.22338 1.17441 0.81394 0.77997 0.25710 0.90748 0.87743 0.76556 0.07162 0.06996 0.17254 1.17436 0.81382 0.75559 0.47510 0.89455 0.92376 0.78527 -0.08561 -0.24627 0.20406 1.17440 0.81398 0.75528 0.56006 0.92129 0.82560 0.85796 0.08949 0.17378 0.19977 1.17437 0.81401 0.74982 0.56670 0.91015 0.84249 0.86236 0.05703 0.25071 0.18326 1.17440 0.81398 0.75575 0.56600 0.93668 0.93195 0.73690 0.05057 0.17321 0.21736 1.17440 0.81399 0.75501 0.55699 0.92437 0.93965 0.74245 0.02970 0.18987 0.22669 1.17438 0.81407 0.75330 0.52820 0.91253 0.84617 0.85810 -0.00137 0.19174 0.13297 1.17438 0.81408 0.75286 0.52453 0.92246 0.83141 0.86299 0.06094 0.12965 0.14210 1.17452 0.81398 0.75203 0.64530 0.75632 0.87378 0.89891 -0.03780 0.13703 0.09501 1.17441 0.81412 0.75385 0.52798 0.91969 0.92544 0.76180 -0.00874 0.11613 0.24688 1.17441 0.81413 0.75377 0.52662 0.92460 0.91981 0.76280 0.03423 0.07778 0.24359 1.17444 0.81414 0.75837 0.52579 0.93876 0.90633 0.74863 0.14844 -0.01568 0.23351 0.51201 0.22636 0.51436 0.20305 0.50987 0.20427 0.51182 0.21613 0.51102 0.22996 0.51112 0.22880 0.48977 0.16708 0.48492 0.17706 0.51613 0.25785 0.51632 0.25953 0.48727 0.18328 0.48306 0.16947 0.51608 0.25730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N N N N N C C C 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 -0.046070 -0.033089 0.003397 -0.010267 -0.061236 -0.633772 -0.613276 -0.020752 -0.147787 -0.045129 0.328685 0.055327 -0.124495 0.109988 0.305372 -0.371598 -0.410903 -0.356779 -0.353110 -0.210083 -0.215406 -0.109081 -0.231564 -0.231738 -0.232739 0.261626 0.282596 0.285854 0.272053 0.259016 0.260078 0.343150 0.338022 0.226017 0.224149 0.329448 0.347475 0.226620 0.00000 -1.13250681e+00 -2.66062431e-01 -2.57407219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8785 -0.6763 -0.6543 3.0284 -150.6286 -130.5212 -151.8102 -11.6531 -0.4711 7.5663 -6.3086 13.7988 -7.4902 -11.6531 -0.4711 7.5663 390.0875 1.7210 7.3451 38.5486 49.1808 14.5857 19.9531 1.7531 -10.2897 -16.1015 -18545.6489 -1298.7498 -359.3636 -289.5259 16.7266 -252.5977 -105.2034 35.9342 -171.7267 -3140.6645 -3212.1251 -343.2171 131.9185 25.0238 -37.5788 0 -1480.9037038 8.075E-9 5.79E-5 -4.6902981,10.2590619,-5.5687638,-8.663774,-0.3502669,5.6253618 C01 [X(C18H13Cl1N6)] -1.1325068 -0.2660624 -0.2574072 @ -0.000096717 -0.000014015 -0.000014292 -0.000084087 -0.000096788 -0.000067040 -0.000005308 -0.000015260 0.000026051 -0.000003511 0.000053533 0.000021038 0.000034235 0.000043111 -0.000049620 -0.000115727 0.000070749 0.000055820 -0.000041229 -0.000142462 -0.000021810 -0.000040335 0.000110132 0.000001878 0.000114592 0.000125594 0.000080270 -0.000010322 -0.000049969 -0.000272625 0.000080259 -0.000122427 0.000003073 0.000056208 -0.000021793 0.000104949 0.000005298 -0.000126757 0.000185676 0.000013086 -0.000011682 0.000016546 -0.000038097 0.000024750 -0.000048457 -0.000011665 0.000037666 0.000002041 -0.000100834 0.000068627 -0.000007020 0.000094681 0.000063597 0.000022443 0.000086709 -0.000028677 -0.000026596 0.000080453 -0.000003043 0.000022946 0.000069606 0.000023303 -0.000012797 0.000048505 -0.000015960 0.000004425 -0.000037722 -0.000020026 0.000003732 -0.000035346 0.000009139 0.000010999 0.000010263 -0.000002514 0.000001502 -0.000022113 0.000001428 -0.000018164 -0.000010706 0.000010836 0.000000592 -0.000033227 -0.000019926 -0.000006384 -0.000030104 0.000006230 0.000004407 -0.000011063 0.000005095 -0.000023198 -0.000002526 -0.000003382 0.000021249 -0.000015487 -0.000024834 -0.000061023 0.000044545 -0.000032893 0.000017068 0.000002370 0.000003903 0.000008120 0.000004710 -0.000005592 -0.000000945 0.000039935 0.000029278 0.000004074 -0.000039578 0.000074125 0.000007009 0.000000250 -0.000003095 0.000004063 335.68579999999974 AuxInfo=1/0/N:25,23,24,18,19,16,17,20,21,11,15,22,8,9,12,14,13,10,1,6,7,2,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:38ClN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s4s9;s8;s3s6s8;s4s5;s5s7s9;s13;s11;s11;s15;s15;s16;s17;s1s20s21;s18;s19;s23s24;s16;s17;s18;s19;s20;s21;s6;s6;s23;s24;s7;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000241984 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H13ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.68579999999974 0 1 AuxInfo=1/0/N:25,23,24,18,19,16,17,20,21,11,15,22,8,9,12,14,13,10,1,6,7,2,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:38ClN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s4s9;s8;s3s6s8;s4s5;s5s7s9;s13;s11;s11;s15;s15;s16;s17;s1s20s21;s18;s19;s23s24;s16;s17;s18;s19;s20;s21;s6;s6;s23;s24;s7;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27815.inp" -scrdir="/scratch/" chk=000241984-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 000241984 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 35 14 14 14 14 14 14 12 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000066 0.026396 0.007785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.482029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.5731072599 284 664 284 90 90 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.68579999999974 AuxInfo=1/0/N:25,23,24,18,19,16,17,20,21,11,15,22,8,9,12,14,13,10,1,6,7,2,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:38ClN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s4s9;s8;s3s6s8;s4s5;s5s7s9;s13;s11;s11;s15;s15;s16;s17;s1s20s21;s18;s19;s23s24;s16;s17;s18;s19;s20;s21;s6;s6;s23;s24;s7;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835065 0.000000 8.405983 2.857164 0.000000 10.292666 3.718527 2.372740 0.000000 10.462992 3.684811 4.182977 2.455982 0.000000 6.883630 3.690384 2.318820 4.690741 6.295687 0.000000 8.850488 2.811199 4.860222 4.188622 2.354141 6.369790 0.000000 6.132449 1.350374 2.479520 4.165855 4.780786 2.485066 4.161128 0.000000 8.195921 1.372291 2.434351 2.458675 2.441824 4.094021 2.429030 2.339420 0.000000 8.920513 2.466935 1.378237 1.375740 2.805144 3.578787 3.715871 2.790871 1.440819 0.000000 4.645956 2.428582 3.845940 5.651448 6.095694 3.010765 5.049221 1.487192 3.691374 4.277186 0.000000 7.076885 2.430381 1.356438 3.597608 4.961408 1.378809 5.017654 1.469743 2.718598 2.341201 2.603266 0.000000 10.922195 4.112085 3.594617 1.363673 1.387547 5.883844 3.603411 4.910630 2.740359 2.330314 6.355865 4.671075 0.000000 9.140261 2.448529 3.729594 2.822147 1.355674 5.539466 1.366517 3.673558 1.448767 2.464063 4.875839 4.165428 2.343437 0.000000 12.404730 5.598346 4.806024 2.433519 2.443055 7.123099 4.797054 6.368293 4.226817 3.685477 7.825898 6.002184 1.486553 3.683047 0.000000 4.103563 2.917213 4.935865 6.483344 6.496619 4.248561 5.023091 2.510753 4.263628 5.139765 1.422091 3.790141 6.990763 5.184512 8.474142 0.000000 4.105472 3.650052 4.476293 6.503478 7.208609 3.073732 6.283777 2.548068 4.805596 5.161911 1.423364 3.174259 7.339717 6.049748 8.770486 2.444909 0.000000 13.107522 6.441941 5.013798 2.820055 3.746715 7.262346 6.078372 6.985208 5.097369 4.195784 8.469903 6.332362 2.518389 4.859639 1.421461 9.265187 9.286428 0.000000 13.246389 6.424823 6.083166 3.736411 2.826901 8.390176 4.996174 7.370827 5.090237 4.855492 8.775761 7.196509 2.525907 4.182520 1.420909 9.277806 9.796874 2.454138 0.000000 2.793980 4.288483 6.231974 7.873654 7.850222 5.216702 6.223157 3.814950 5.649756 6.520698 2.466554 5.002838 8.384633 6.518682 9.869590 1.409264 2.830660 10.663580 10.650159 0.000000 2.792396 4.820097 5.875059 7.892014 8.452589 4.312252 7.283692 3.840884 6.072174 6.539893 2.467492 4.553914 8.680455 7.229810 10.127829 2.828145 1.412006 10.683889 11.108596 2.460488 0.000000 1.821231 5.055602 6.604978 8.472364 8.715022 5.219752 7.241257 4.311272 6.404988 7.099690 2.824756 5.289078 9.121594 7.412279 10.601869 2.426237 2.428404 11.288304 11.475810 1.409529 1.408063 0.000000 14.514984 7.828110 6.392051 4.229461 4.897038 8.607181 7.250918 8.394403 6.472959 5.605185 9.878808 7.722751 3.812370 6.113933 2.454004 10.662561 10.684928 1.409410 2.827972 12.062745 12.084395 12.696253 0.000000 14.641130 7.814923 7.260554 4.888146 4.237102 9.577084 6.373622 8.718200 6.468235 6.114663 10.142655 8.445405 3.818255 5.592710 2.454641 10.674342 11.131508 2.828836 1.410201 12.051735 12.461658 12.863805 2.449869 0.000000 15.235515 8.435169 7.396727 5.089547 5.097871 9.677650 7.381631 9.174061 7.063787 6.431950 10.642594 8.679482 4.323523 6.424639 2.836984 11.307335 11.537645 2.449723 2.449294 12.704657 12.912598 13.429775 1.416258 1.415589 0.000000 4.968458 2.651848 4.964402 6.193422 5.918963 4.701347 4.317342 2.697320 3.890871 4.927207 2.171652 4.017099 6.539403 4.606882 8.001085 1.094207 3.433014 8.888001 8.701828 2.174572 3.922254 3.422444 10.259212 10.099451 10.810387 0.000000 4.955477 3.960042 4.156660 6.256463 7.248310 2.672495 6.631371 2.784792 4.902091 4.994862 2.190054 2.962717 7.205367 6.213308 8.568766 3.443210 1.095479 8.951429 9.674287 3.924868 2.163281 3.415360 10.324075 10.956509 11.253934 4.344872 0.000000 12.605202 6.150094 4.304776 2.433329 4.071249 6.453888 6.278741 6.493475 4.881044 3.742892 7.969338 5.657158 2.698958 4.962617 2.163900 8.872129 8.687322 1.094058 3.434095 10.255368 10.097103 10.786906 2.191863 3.922543 3.452079 8.593352 8.279303 0.000000 12.863056 6.123635 6.282485 4.065438 2.441808 8.532041 4.286649 7.209660 4.873097 4.956180 8.536862 7.255685 2.715932 3.727388 2.165912 8.900351 9.628365 3.435644 1.093655 10.235796 10.878669 11.134603 3.921376 2.189187 3.449422 8.256274 9.608881 4.319974 0.000000 2.923123 4.971362 7.104631 8.603776 8.354383 6.197539 6.545496 4.691814 6.302362 7.283373 3.459681 5.929232 9.004967 7.013040 10.478090 2.181975 3.924343 11.348883 11.164872 1.093718 3.448100 2.177836 12.732432 12.569800 13.298720 2.517757 5.018408 11.004636 10.673208 0.000000 2.922476 5.763926 6.546006 8.631159 9.329682 4.820984 8.248177 4.727808 6.957938 7.311750 3.460156 5.253019 9.483290 8.146371 10.900761 3.921702 2.182810 11.379874 11.922798 3.448714 1.093773 2.177294 12.765805 13.252079 13.643954 5.015736 2.496122 10.741417 11.736904 4.346843 0.000000 6.038530 4.039066 3.257888 5.616053 7.035343 1.016493 6.822378 2.714389 4.711441 4.424608 2.703498 2.101835 6.750087 6.150066 8.042035 3.851141 2.509371 8.243306 9.270431 4.605854 3.558464 4.463399 9.598428 10.493004 10.644253 4.467424 2.256922 7.455339 9.344778 5.593831 4.031869 0.000000 7.788050 4.476861 2.454262 4.710706 6.622663 1.019489 7.012912 3.387149 4.636631 3.825754 4.028929 2.053068 6.005976 6.045083 7.102326 5.250394 4.025362 7.041623 8.441655 6.212045 5.215890 6.175120 8.322310 9.534859 9.486888 5.653974 3.490986 6.135714 8.710196 7.181625 5.616290 1.766015 0.000000 15.121229 8.563821 6.830902 4.869901 5.871983 8.934567 8.220776 9.001695 7.238939 6.226120 10.482266 8.185034 4.690139 7.027902 3.445988 11.344747 11.204094 2.173484 3.923733 12.738033 12.614282 13.302019 1.095761 3.442998 2.180799 11.000257 10.767452 2.529730 5.017120 13.451604 13.241985 9.941986 8.532241 0.000000 15.335281 8.542143 8.228385 5.863000 4.876215 10.541823 6.808782 9.532133 7.231188 7.025736 10.920127 9.366494 4.698450 6.209402 3.446703 11.364113 11.950718 3.924675 2.174638 12.719225 13.249552 13.584468 3.443233 1.095839 2.180348 10.734340 11.824647 5.018358 2.526166 13.176996 14.064156 11.434292 10.546642 4.348913 0.000000 9.676528 3.828303 5.754690 4.773734 2.555761 7.364501 1.017380 5.178153 3.354186 4.527730 6.039190 6.004130 3.932318 2.066453 4.888459 5.933392 7.265965 6.260968 4.791338 7.071317 8.226571 8.126129 7.302560 6.092887 7.235992 5.176503 7.617220 6.625820 3.918442 7.304082 9.188437 7.835714 7.977490 8.330620 6.374253 0.000000 7.905099 2.430833 4.953723 4.759667 3.267616 6.117489 1.019349 3.733292 2.588964 4.014380 4.369193 4.830309 4.401146 2.059287 5.694369 4.177181 5.613093 6.913865 5.988027 5.299380 6.496612 6.347863 8.142611 7.375006 8.347593 3.472991 6.083224 7.006725 5.303429 5.581295 7.482643 6.430669 6.872646 9.077783 7.826696 1.780184 0.000000 16.329861 9.531303 8.440201 6.159132 6.167297 10.702790 8.423958 10.262744 8.159953 7.511154 11.733525 9.738146 5.419689 7.503006 3.933152 12.402494 12.615127 3.442391 3.442208 13.800291 13.994197 14.523377 2.182843 2.182204 1.096168 11.899371 12.309675 4.361489 4.358399 14.390291 14.713399 11.678960 10.468766 2.513105 2.512553 8.226173 9.401602 0.000000 C18H13ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.68579999999974 AuxInfo=1/0/N:25,23,24,18,19,16,17,20,21,11,15,22,8,9,12,14,13,10,1,6,7,2,5,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:38ClN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3s4s9;s8;s3s6s8;s4s5;s5s7s9;s13;s11;s11;s15;s15;s16;s17;s1s20s21;s18;s19;s23s24;s16;s17;s18;s19;s20;s21;s6;s6;s23;s24;s7;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7576104 0.0701310 0.0648233 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= 16290 NPrTT= 83999 LenC2= 12720 LenP2D= 39986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.63D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 253 253 253 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1480.58075475812 -1480.63726804604 -0.056513287922 -1480.86122679344 -0.223958747400 -1480.85995563631 0.001271157129 -1480.89745171249 -0.037496076181 -1480.90316676729 -0.005715054794 -1480.90351202092 -0.000345253633 -1480.90352032257 -0.000008301654 -1480.90353502304 -0.000014700463 -1480.90370169677 -0.000166673737 -1480.90370159446 0.000000102315 -1480.90370189272 -0.000000298262 -1480.90370217041 -0.000000277692 -1480.90370223103 -0.000000060616 -1480.90370223182 -0.000000000796 -1480.90370223193 -0.000000000104 -1480.90370223199 -0.000000000060 -1480.90370223193 0.000000000054 -1480.90370223 18 1.474721763720e+03 -7.485603144615e+03 2.521404571404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516677. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.79D+03 3.07D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.52D+02 2.39D+00. 114 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.20D+00 1.30D-01. 114 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.67D-03 5.18D-03. 101 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.47D-07 5.61D-05. 23 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.14D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 7.05D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.15D-15 Solved reduced A of dimension 582 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 578.084 -11.898 246.159 1.250 8.287 106.178 996.060 -55.265 584.521 1.962 26.455 178.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4011.300S 2018-01-18T21:10:35.000+01:00 -100.71559 -14.03410 -14.03159 -14.02866 -14.00722 -13.99595 -13.98838 -10.00637 -9.99785 -9.98438 -9.98040 -9.97468 -9.97194 -9.95292 -9.94601 -9.93897 -9.93816 -9.93744 -9.93392 -9.90884 -9.90392 -9.90055 -9.89972 -9.89722 -9.89529 -9.19460 -7.02036 -7.00669 -7.00623 -0.93431 -0.90490 -0.87412 -0.86179 -0.83032 -0.82237 -0.78764 -0.77960 -0.77015 -0.72729 -0.70824 -0.69747 -0.67004 -0.66711 -0.62820 -0.61946 -0.59122 -0.57800 -0.56505 -0.54867 -0.53852 -0.52276 -0.51928 -0.51078 -0.48661 -0.47901 -0.46171 -0.44917 -0.44320 -0.44193 -0.43735 -0.42569 -0.41732 -0.40493 -0.40321 -0.39588 -0.38386 -0.37770 -0.36963 -0.36678 -0.36434 -0.34795 -0.34261 -0.33684 -0.32051 -0.31453 -0.30448 -0.30250 -0.29133 -0.28121 -0.27939 -0.26463 -0.25676 -0.25196 -0.24096 -0.22313 -0.22099 -0.21952 -0.21363 -0.19973 -0.18939 -0.11066 -0.07648 -0.06791 -0.06400 -0.03730 -0.02651 -0.02565 -0.00612 0.03163 0.05651 0.06076 0.07363 0.08337 0.10128 0.10477 0.10520 0.11097 0.12710 0.13175 0.13375 0.13806 0.14244 0.14420 0.14683 0.15273 0.16346 0.16754 0.18029 0.18723 0.19035 0.19424 0.19898 0.20361 0.21285 0.22002 0.22449 0.22721 0.23550 0.24494 0.25496 0.25941 0.26395 0.27351 0.27687 0.28245 0.28473 0.28791 0.29172 0.29536 0.31306 0.31785 0.32122 0.32617 0.33251 0.33500 0.33601 0.34067 0.34282 0.34706 0.35261 0.35859 0.36126 0.36929 0.36949 0.37085 0.37421 0.38244 0.38609 0.39554 0.39652 0.39784 0.40175 0.40590 0.40948 0.41513 0.41942 0.42174 0.42791 0.42977 0.43522 0.44103 0.45495 0.46042 0.46535 0.46616 0.47247 0.47602 0.48555 0.49173 0.49543 0.50343 0.51564 0.52942 0.54328 0.55723 0.57253 0.57965 0.58582 0.58992 0.59629 0.60694 0.61714 0.62357 0.62971 0.63297 0.64288 0.65380 0.66476 0.67456 0.67601 0.68435 0.70063 0.70802 0.71643 0.72752 0.73029 0.74485 0.74781 0.76117 0.77482 0.78749 0.79201 0.80156 0.81465 0.83730 0.85582 0.89224 0.90176 0.91588 0.92290 0.94308 0.94946 0.95632 0.97019 0.98128 0.99206 1.00288 1.00568 1.01456 1.02214 1.03791 1.06295 1.07236 1.07336 1.09790 1.11553 1.13763 1.14455 1.15946 1.16156 1.19522 1.20785 1.21368 1.23010 1.29620 1.33152 1.34974 1.36442 1.43153 1.45674 1.46142 1.50379 1.51201 1.54981 1.56806 5.86289 5.89370 5.89758 8.79475 22.25739 22.33471 22.41118 22.45484 22.51706 22.54241 22.54535 22.56737 22.58054 22.60591 22.61059 22.66640 22.67242 22.67917 22.69431 22.70154 22.75355 22.78761 31.46065 31.47055 31.53259 31.54533 31.57607 31.60076 217.69651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N N N N N C C C 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 -0.046073 -0.033021 0.003415 -0.010388 -0.061356 -0.633843 -0.613268 -0.020837 -0.148026 -0.044934 0.328628 0.055374 -0.124183 0.110044 0.305434 -0.371603 -0.410910 -0.356768 -0.353166 -0.210043 -0.215350 -0.109094 -0.231556 -0.231771 -0.232773 0.261671 0.282577 0.285803 0.272068 0.259006 0.260057 0.343167 0.338028 0.226010 0.224143 0.329444 0.347467 0.226629 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 21 22 23 24 25 Cl N N N N N N C C C C C C C C C C C C C C C C C C -0.046073 -0.033021 0.003415 -0.010388 -0.061356 0.047352 0.063642 -0.020837 -0.148026 -0.044934 0.328628 0.055374 -0.124183 0.110044 0.305434 -0.109932 -0.128333 -0.070965 -0.081099 0.048963 0.044707 -0.109094 -0.005546 -0.007628 -0.006144 0.00000 -1.13501648e+00 -3.04919433e-01 -1.96585589e-01 5.78084149e+02 -1.18975207e+01 2.46159101e+02 1.25010017e+00 8.28749329e+00 1.06177765e+02 -3.6235 -0.4689 0.0009 0.0010 0.0013 6.0310 17.9698 41.6381 41.9012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8927 41.6289 41.8984 56.1256 68.3847 96.4021 115.6100 132.2509 160.5330 187.4564 210.3729 224.7257 242.5065 280.3189 286.1568 300.0530 313.9807 348.3026 403.4452 406.4635 406.7611 429.2624 460.4518 465.2656 468.1774 480.4244 489.4246 519.3321 544.6873 548.2417 586.7078 603.3003 609.3588 616.4229 617.2191 626.6665 665.7168 671.6438 691.7612 700.8644 707.9215 717.0493 748.6963 761.2860 793.0277 798.7509 826.9872 837.3168 842.5903 866.7275 879.0154 957.9764 961.1849 975.3994 985.2146 990.3699 998.2892 1001.4827 1011.0466 1013.1003 1025.2478 1048.6616 1074.6350 1075.8463 1109.1707 1118.8956 1168.7553 1170.2170 1178.7991 1186.7986 1227.7011 1271.4728 1292.9095 1298.2035 1308.1523 1341.8049 1357.2565 1361.2655 1389.1967 1394.4777 1401.9696 1416.9891 1439.2047 1451.0817 1481.5040 1484.4980 1509.9872 1531.9324 1534.2712 1573.8352 1587.1359 1596.9875 1605.0038 1611.1003 1613.5632 3123.7887 3137.2139 3139.3146 3153.3409 3155.1628 3167.9564 3171.0350 3173.9881 3176.1969 3526.7071 3529.1315 3684.9205 3686.8177 7.9738 4.3808 6.8128 4.6342 6.5808 5.5895 6.2132 7.1145 7.2279 8.6797 6.4175 5.7319 4.8789 7.2754 7.9945 5.2571 4.3663 4.6481 4.2442 2.8614 2.8402 5.0959 4.2571 5.6892 1.3922 3.0184 4.1650 2.9827 4.3035 1.6231 1.4542 6.3120 1.1131 5.9427 5.6873 6.1180 7.2647 9.0676 4.5269 5.9308 1.9008 3.5691 7.2777 5.4147 5.6719 2.9115 6.3680 1.3193 1.6016 1.2452 6.0434 1.4363 1.3555 1.4468 4.1137 5.9026 3.4543 1.3655 1.3334 3.0876 1.9902 2.4350 2.3811 1.6501 1.4228 3.6858 1.9680 1.0592 1.4574 1.1235 4.2544 6.6904 1.7185 2.0156 1.6556 8.5295 5.2156 5.3396 6.7565 6.5761 4.6321 5.4257 2.7309 3.9672 2.7449 2.8386 3.9489 3.5921 5.1015 7.4455 6.4074 6.1108 2.1469 1.3996 4.3845 1.0851 1.0897 1.0895 1.0950 1.0885 1.0945 1.0956 1.0981 1.0974 1.0441 1.0450 1.1046 1.1052 0.0015 0.0045 0.0070 0.0086 0.0181 0.0306 0.0489 0.0733 0.1097 0.1797 0.1673 0.1706 0.1691 0.3368 0.3857 0.2789 0.2536 0.3322 0.4070 0.2785 0.2769 0.5532 0.5318 0.7256 0.1798 0.4105 0.5878 0.4740 0.7523 0.2874 0.2949 1.3536 0.2435 1.3304 1.2765 1.4156 1.8969 2.4100 1.2763 1.7165 0.5612 1.0812 2.4036 1.8489 2.1016 1.0944 2.5660 0.5450 0.6699 0.5511 2.7512 0.7766 0.7379 0.8110 2.3526 3.4110 2.0282 0.8069 0.8031 1.8671 1.2326 1.5777 1.6201 1.1253 1.0313 2.7187 1.5839 0.8546 1.1932 0.9324 3.7781 6.3726 1.6926 2.0015 1.6692 9.0479 5.6608 5.8297 7.6824 7.5343 5.3642 6.4185 3.3328 4.9217 3.5496 3.6857 5.3048 4.9668 7.0754 10.8659 9.5095 9.1824 3.2585 2.1405 6.7257 6.2386 6.3189 6.3263 6.4152 6.3843 6.4720 6.4909 6.5180 6.5228 7.6513 7.6681 8.8374 8.8508 0.0999 0.3279 0.1276 0.3164 5.9266 1.5972 2.0032 0.7121 0.1444 1.0455 1.7844 2.5480 6.1675 0.9639 0.8269 1.7242 3.8633 1.6521 4.7392 0.2418 9.5360 1.6052 49.2604 10.2341 82.5199 55.4498 9.8720 12.4831 34.0273 170.1850 95.7044 8.2567 60.5818 0.8538 4.8834 6.5940 11.0688 13.3798 1.2787 3.7271 71.2889 12.4939 2.9919 22.2663 7.6388 24.5766 0.6114 5.3131 46.1302 0.0010 2.1318 5.5845 1.1823 18.6938 45.3672 26.0356 18.7545 0.0414 1.3210 2.8014 21.4180 2.4802 58.0678 27.3938 8.7148 9.7328 14.5275 0.1130 38.1447 2.8603 10.1054 39.9942 14.8196 7.0791 5.0643 96.8862 117.8828 222.2948 180.2622 9.1287 74.6749 161.7335 64.1815 177.1117 29.2822 123.2402 326.5062 371.7027 205.3221 0.4797 1.2459 54.0185 410.0810 183.2498 76.2178 0.0999 19.6515 3.6143 39.9730 2.2047 10.0727 4.2817 30.6495 2.3910 112.3137 76.3128 52.7302 57.6796 17 7 7 7 7 7 7 6 6 6 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 0.02 -0.01 0.23 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 -0.01 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.01 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.17 -0.01 0.00 0.04 -0.03 -0.01 0.00 0.04 0.03 -0.04 -0.01 0.00 0.14 -0.01 0.00 0.06 -0.03 -0.01 0.08 0.04 0.02 0.04 0.01 0.00 0.11 -0.01 0.01 0.25 -0.01 0.00 0.17 -0.01 0.01 0.27 -0.06 -0.02 -0.02 0.07 0.05 -0.09 -0.01 0.00 0.12 -0.01 0.00 -0.01 -0.05 -0.03 0.13 0.08 0.04 0.06 0.00 -0.01 -0.17 0.00 0.00 -0.17 -0.01 0.01 0.32 -0.01 0.00 0.19 0.00 -0.01 -0.23 0.00 -0.01 -0.25 -0.02 0.01 0.35 -0.02 0.10 -0.02 0.01 -0.05 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 -0.05 0.02 -0.01 -0.03 -0.03 -0.05 0.08 0.04 -0.04 -0.05 0.00 -0.05 0.01 0.01 -0.04 -0.03 0.00 -0.03 -0.04 0.00 -0.05 0.03 -0.01 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