Gaussian 09 GINC-KIMIK2032 CBGUSER 000242658 EM64L-G09RevD.01 16-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 296.2656999999998 0 1 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2466.inp" -scrdir="/scratch/" chk=000242658.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 000242658 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 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 17 17 17 18 19 19 20 20 21 21 22 15 17 8 11 13 12 13 11 16 15 16 16 35 36 18 21 9 23 24 10 25 26 14 27 28 12 15 29 30 31 32 18 33 34 19 20 37 22 38 22 39 40 1.7427 1.8129 1.4745 1.3936 1.4374 1.4037 1.3354 1.3699 1.3773 1.3453 1.4065 1.3901 1.0105 1.0098 1.3644 1.3579 1.5365 1.1181 1.1134 1.5339 1.1098 1.1073 1.5263 1.1086 1.108 1.4517 1.4109 1.0808 1.0963 1.0962 1.0967 1.494 1.1115 1.1151 1.4098 1.3952 1.0905 1.399 1.0899 1.4038 1.0961 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 8 8 11 12 11 15 16 16 35 18 2 2 2 9 9 23 8 8 8 10 10 25 9 9 9 14 14 27 2 2 4 3 3 11 2 2 3 10 10 10 30 30 31 1 1 5 4 4 5 1 1 1 18 18 33 7 7 17 18 18 20 19 19 22 7 7 22 20 20 21 1 2 2 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 11 13 13 13 16 16 35 36 36 21 9 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 4 12 12 11 15 15 3 29 29 30 31 32 31 32 32 5 12 12 5 6 6 18 33 34 33 34 34 17 19 19 20 37 37 22 38 38 22 39 39 21 40 40 105.6506 126.6579 126.9772 106.1648 105.9654 113.0643 118.254 118.103 118.2099 116.4576 118.2001 111.0208 108.5146 108.7224 110.2935 111.0122 107.1591 110.8353 109.7652 110.4736 110.016 110.1655 105.4515 111.3963 109.9352 110.1349 109.5902 109.6433 105.9961 129.6213 105.7261 124.6366 109.7686 133.6508 116.5779 112.3596 121.3397 126.2962 111.1636 111.794 111.6822 107.3522 107.2943 107.3082 120.5537 118.5499 120.8931 126.5394 117.4492 115.9543 108.0581 112.0364 106.6972 111.6962 111.8252 106.4545 116.1381 122.2401 121.621 118.6667 120.2517 121.0796 119.6097 120.1486 120.2417 122.7832 115.8199 121.3969 118.4958 120.9193 120.5849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 17 17 15 15 15 11 11 11 13 13 13 8 8 13 13 8 8 11 11 13 13 12 12 16 16 11 11 16 16 15 15 35 35 36 36 21 21 18 18 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 4 4 3 3 11 11 1 1 33 33 34 34 7 7 17 17 18 18 37 37 19 19 38 38 7 7 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 17 17 17 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 13 13 11 11 16 16 15 15 16 16 16 16 16 16 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 5 12 18 33 34 9 23 24 9 23 24 4 12 4 12 3 29 3 29 11 15 2 29 2 12 5 6 1 12 4 6 4 5 4 5 17 19 22 39 10 25 26 10 25 26 10 25 26 14 27 28 14 27 28 14 27 28 30 31 32 30 31 32 30 31 32 3 15 3 15 1 5 1 5 7 19 7 19 7 19 20 37 20 37 22 38 22 38 21 40 21 40 20 40 20 40 0.7343 -179.9268 97.0665 -26.4002 -142.5324 -96.5445 24.823 141.0552 77.5918 -161.0407 -44.8086 -5.122 176.3076 179.7526 1.1822 -176.3757 4.3539 -1.2707 179.4589 0.025 -179.3356 0.7585 179.9853 -179.5733 -1.246 2.2885 -174.84 179.8247 0.5014 -2.008 175.1579 -15.8562 166.7096 -165.1301 17.4356 -179.5839 0.7437 -0.2791 179.747 -178.3423 59.9281 -55.9432 61.3396 -60.39 -176.2613 -57.2802 -179.0097 65.119 179.9123 -58.4078 58.028 -58.5053 63.1746 179.6104 57.334 179.0139 -64.5503 179.7891 -60.2617 59.9889 57.9091 177.8583 -61.891 -58.0423 61.9069 -177.8425 -0.7921 178.6905 -179.4537 0.029 0.3679 179.7044 -178.9592 0.3773 101.544 -78.7813 -134.7835 44.8911 -15.5921 164.0826 -0.7801 179.7362 179.5653 0.0815 0.3368 -179.6135 179.8161 -0.1342 0.0977 -179.8369 -179.952 0.1133 -0.1357 179.7992 179.8368 -0.2283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12140 LenP2D= 37270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.36D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00153 0.00280 0.00320 0.00416 0.00601 0.00859 0.01354 0.01457 0.01511 0.01670 0.01697 0.01766 0.01824 0.01878 0.02022 0.02059 0.02068 0.02097 0.02123 0.02128 0.02169 0.02187 0.02402 0.03476 0.03554 0.03615 0.04226 0.04407 0.04818 0.04847 0.05320 0.05468 0.05510 0.05562 0.06236 0.06727 0.08131 0.08316 0.09558 0.11457 0.12083 0.12207 0.12773 0.13558 0.15193 0.15875 0.15993 0.16000 0.16000 0.16002 0.16015 0.16032 0.16062 0.16144 0.19276 0.20401 0.21682 0.21937 0.22055 0.22469 0.22599 0.24339 0.24437 0.24740 0.24900 0.24963 0.25025 0.25115 0.25243 0.25588 0.25917 0.28877 0.29163 0.29274 0.29971 0.31849 0.32125 0.32266 0.32459 0.32632 0.32750 0.32826 0.32910 0.33180 0.34067 0.34088 0.34115 0.34135 0.34346 0.34781 0.34943 0.35313 0.35413 0.36013 0.38210 0.39186 0.41180 0.42281 0.42967 0.43794 0.44341 0.45123 0.45875 0.45936 0.46147 0.47973 0.48510 0.49267 0.50152 0.52014 0.52264 0.55148 0.55801 RFO step: Lambda=-1.30497594D-08. 1 2 0.00116778 0.00000061 0.00000040 0.00000004 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.43340 3.60914 2.78441 2.63435 2.66467 2.66157 2.53696 2.56697 2.59230 2.56360 2.61653 2.60465 1.91959 1.91914 2.59066 2.58079 2.92076 2.08882 2.09005 2.91944 2.09139 2.09396 2.91756 2.09588 2.09661 2.70693 2.68093 2.05681 2.08850 2.09014 2.09004 2.85150 2.08324 2.07745 2.68465 2.66504 2.06874 2.67466 2.07020 2.66974 2.07182 2.06867 1.75818 2.19589 2.23427 1.85249 1.81647 1.95509 2.07957 2.07934 2.08211 2.12044 2.05716 1.97321 1.87747 1.88337 1.91525 1.92781 1.88392 1.94941 1.89924 1.91055 1.91693 1.91714 1.86872 1.96354 1.90715 1.91138 1.91099 1.91062 1.85712 2.22867 1.84153 2.21289 1.93204 2.33239 2.01870 1.98223 2.12184 2.17909 1.94378 1.93846 1.93676 1.88137 1.88183 1.87898 2.11094 2.08365 2.08855 2.21150 2.04800 2.02367 1.96864 1.82692 1.83299 1.95780 1.92298 1.94930 2.03010 2.13517 2.11790 2.07724 2.07915 2.12677 2.07708 2.10215 2.10395 2.15490 2.01922 2.10907 2.06481 2.11891 2.09946 -0.02990 3.10191 1.74415 -0.38909 -2.44441 -1.42556 0.69179 2.72030 1.67590 -2.48994 -0.46143 -0.04051 3.11575 3.13400 0.00707 -3.11498 0.03383 -0.00727 3.14154 0.00078 -3.12927 0.00398 3.13808 -3.12609 -0.00215 -0.00370 -3.14030 3.11878 -0.01301 0.01155 -3.13497 -0.02022 3.12582 -3.10784 0.03820 3.13735 0.00251 0.00003 3.14144 3.14005 1.02087 -1.01598 1.04418 -1.07499 -3.11185 -1.03080 3.13321 1.09635 -3.13710 -1.01071 1.01717 -1.02820 1.09819 3.12607 1.02273 -3.13407 -1.10619 3.13669 -1.04935 1.04010 1.01247 3.10962 -1.08411 -1.01716 1.07999 -3.11374 -0.00508 3.12724 -3.13218 0.00014 0.00535 3.13729 -3.12426 0.00768 1.86031 -1.28796 -2.36502 0.76989 -0.18172 2.95318 -0.00209 -3.13682 -3.13659 0.01186 -0.00088 -3.14100 3.13365 -0.00646 0.00322 -3.13798 -3.13985 0.00214 -0.00290 3.13830 3.13888 -0.00310 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00009 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00001 -0.00003 0.00000 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0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00009 -0.00021 -0.00009 -0.00010 -0.00013 -0.00009 -0.00006 -0.00006 0.00017 0.00019 0.00020 0.00020 0.00025 0.00000 0.00004 -0.00023 -0.00027 -0.00002 -0.00006 0.00004 -0.00006 -0.00001 0.00003 0.00010 0.00005 -0.00008 -0.00009 -0.00015 0.00015 -0.00002 -0.00001 -0.00003 -0.00003 0.00013 0.00012 0.00000 0.00005 -0.00011 0.00006 -0.00005 -0.00005 -0.00007 -0.00011 -0.00011 -0.00012 -0.00006 -0.00006 -0.00008 -0.00024 -0.00023 -0.00022 -0.00026 -0.00025 -0.00024 -0.00023 -0.00022 -0.00021 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00005 0.00003 -0.00001 0.00007 0.00023 -0.00007 0.00013 -0.00017 -0.00037 -0.00041 -0.00032 -0.00036 -0.00033 -0.00038 0.00000 0.00002 0.00005 0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00008 -0.00007 -0.00006 -0.00005 0.00013 0.00012 -0.00006 -0.00006 -0.00009 -0.00023 -0.00001 -0.00004 0.00007 -0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00006 0.00000 0.00004 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00006 0.00004 0.00004 -0.00007 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00011 0.00008 0.00005 -0.00009 -0.00008 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00039 -0.00009 -0.00010 -0.00010 -0.00121 -0.00120 -0.00120 -0.00072 -0.00071 -0.00071 0.00037 0.00037 -0.00004 -0.00004 -0.00039 -0.00044 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00008 0.00009 -0.00010 -0.00018 -0.00014 0.00015 -0.00002 0.00006 0.00019 0.00011 -0.00010 -0.00017 -0.00002 0.00006 -0.00011 0.00007 -0.00013 -0.00012 -0.00015 -0.00015 -0.00014 -0.00017 -0.00008 -0.00007 -0.00011 -0.00034 -0.00033 -0.00033 -0.00035 -0.00034 -0.00034 -0.00034 -0.00033 -0.00033 -0.00013 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00015 -0.00015 -0.00016 0.00004 0.00003 0.00003 0.00003 0.00013 -0.00016 0.00014 -0.00016 0.00007 -0.00001 0.00018 0.00010 -0.00001 -0.00008 -0.00001 -0.00003 0.00007 0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00007 -0.00004 -0.00004 -0.00002 0.00012 0.00010 -0.00007 -0.00009 3.43331 3.60891 2.78441 2.63432 2.66473 2.66156 2.53692 2.56700 2.59229 2.56365 2.61656 2.60466 1.91958 1.91913 2.59062 2.58080 2.92076 2.08883 2.09005 2.91947 2.09138 2.09395 2.91755 2.09587 2.09661 2.70692 2.68092 2.05680 2.08850 2.09014 2.09004 2.85156 2.08325 2.07745 2.68466 2.66504 2.06873 2.67466 2.07020 2.66973 2.07181 2.06867 1.75821 2.19593 2.23428 1.85245 1.81644 1.95509 2.07956 2.07936 2.08208 2.12046 2.05716 1.97327 1.87747 1.88341 1.91523 1.92775 1.88391 1.94936 1.89925 1.91058 1.91694 1.91713 1.86873 1.96354 1.90714 1.91136 1.91100 1.91063 1.85713 2.22867 1.84154 2.21287 1.93206 2.33233 2.01874 1.98226 2.12177 2.17913 1.94379 1.93844 1.93676 1.88137 1.88182 1.87898 2.11094 2.08368 2.08853 2.21151 2.04801 2.02365 1.96875 1.82700 1.83304 1.95771 1.92290 1.94925 2.03010 2.13518 2.11788 2.07723 2.07914 2.12679 2.07707 2.10217 2.10395 2.15489 2.01923 2.10907 2.06483 2.11890 2.09945 -0.03000 3.10152 1.74406 -0.38918 -2.44451 -1.42677 0.69059 2.71910 1.67518 -2.49065 -0.46214 -0.04014 3.11611 3.13396 0.00703 -3.11537 0.03339 -0.00724 3.14152 0.00076 -3.12929 0.00398 3.13813 -3.12601 -0.00206 -0.00380 -3.14048 3.11863 -0.01286 0.01153 -3.13491 -0.02003 3.12594 -3.10793 0.03803 3.13733 0.00256 -0.00008 3.14151 3.13992 1.02075 -1.01613 1.04404 -1.07513 -3.11202 -1.03088 3.13314 1.09625 -3.13745 -1.01105 1.01683 -1.02855 1.09785 3.12573 1.02239 -3.13439 -1.10652 3.13655 -1.04948 1.03996 1.01235 3.10950 -1.08424 -1.01731 1.07984 -3.11390 -0.00505 3.12727 -3.13215 0.00017 0.00548 3.13713 -3.12412 0.00753 1.86038 -1.28797 -2.36485 0.76999 -0.18174 2.95310 -0.00210 -3.13685 -3.13652 0.01191 -0.00087 -3.14101 3.13369 -0.00645 0.00316 -3.13802 -3.13989 0.00212 -0.00278 3.13840 3.13881 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.005618 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587225e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 17 17 17 18 19 19 20 20 21 21 22 15 17 8 11 13 12 13 11 16 15 16 16 35 36 18 21 9 23 24 10 25 26 14 27 28 12 15 29 30 31 32 18 33 34 19 20 37 22 38 22 39 40 1.8169 1.9099 1.4734 1.394 1.4101 1.4084 1.3425 1.3584 1.3718 1.3566 1.3846 1.3783 1.0158 1.0156 1.3709 1.3657 1.5456 1.1054 1.106 1.5449 1.1067 1.1081 1.5439 1.1091 1.1095 1.4324 1.4187 1.0884 1.1052 1.1061 1.106 1.509 1.1024 1.0993 1.4207 1.4103 1.0947 1.4154 1.0955 1.4128 1.0964 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 8 8 11 12 11 15 16 16 35 18 2 2 2 9 9 23 8 8 8 10 10 25 9 9 9 14 14 27 2 2 4 3 3 11 2 2 3 10 10 10 30 30 31 1 1 5 4 4 5 1 1 1 18 18 33 7 7 17 18 18 20 19 19 22 7 7 22 20 20 21 1 2 2 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 11 13 13 13 16 16 35 36 36 21 9 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 4 12 12 11 15 15 3 29 29 30 31 32 31 32 32 5 12 12 5 6 6 18 33 34 33 34 34 17 19 19 20 37 37 22 38 38 22 39 39 21 40 40 100.7363 125.8154 128.0141 106.1397 104.0759 112.0182 119.1508 119.1372 119.2962 121.492 117.8668 113.0566 107.5711 107.9089 109.7356 110.4554 107.9409 111.693 108.8184 109.4665 109.8318 109.8442 107.0697 112.5025 109.2717 109.5137 109.4914 109.4707 106.4051 127.6933 105.5116 126.7892 110.6977 133.6364 115.6631 113.5733 121.5726 124.8527 111.3701 111.0654 110.9682 107.7944 107.8206 107.6577 120.948 119.3843 119.6654 126.7095 117.342 115.948 112.7949 104.6751 105.0226 112.1738 110.1787 111.6866 116.3161 122.336 121.3467 119.0172 119.1267 121.8549 119.008 120.4445 120.5474 123.4666 115.6928 120.8406 118.3051 121.4047 120.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 17 17 15 15 15 11 11 11 13 13 13 8 8 13 13 8 8 11 11 13 13 12 12 16 16 11 11 16 16 15 15 35 35 36 36 21 21 18 18 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 4 4 3 3 11 11 1 1 33 33 34 34 7 7 17 17 18 18 37 37 19 19 38 38 7 7 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 17 17 17 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 13 13 11 11 16 16 15 15 16 16 16 16 16 16 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 5 12 18 33 34 9 23 24 9 23 24 4 12 4 12 3 29 3 29 11 15 2 29 2 12 5 6 1 12 4 6 4 5 4 5 17 19 22 39 10 25 26 10 25 26 10 25 26 14 27 28 14 27 28 14 27 28 30 31 32 30 31 32 30 31 32 3 15 3 15 1 5 1 5 7 19 7 19 7 19 20 37 20 37 22 38 22 38 21 40 21 40 20 40 20 -1.7134 177.7263 99.9325 -22.293 -140.0543 -81.6784 39.6366 155.8616 96.0217 -142.6632 -26.4382 -2.3213 178.5191 179.5648 0.4052 -178.4753 1.9381 -0.4166 179.9968 0.0445 -179.2939 0.2282 179.799 -179.1119 -0.1231 -0.2121 -179.9262 178.6928 -0.7454 0.6617 -179.6207 -1.1584 179.0964 -178.066 2.1888 179.7566 0.1437 0.0018 179.9913 179.9116 58.4918 -58.2114 59.8274 -61.5925 -178.2957 -59.0605 179.5197 62.8165 -179.7428 -57.9097 58.2793 -58.9115 62.9216 179.1106 58.5981 -179.5688 -63.3798 179.7189 -60.1233 59.5935 58.0105 178.1684 -62.1148 -58.2789 61.879 -178.4042 -0.2913 179.1775 -179.4609 0.0078 0.3065 179.7535 -179.0069 0.4401 106.588 -73.7949 -135.5058 44.1112 -10.4121 169.205 -0.1196 -179.7266 -179.7133 0.6797 -0.0507 -179.9661 179.5452 -0.3702 0.1847 -179.7929 -179.9 0.1224 -0.1663 179.8115 179.8447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 296.2656999999998 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.974791 0.000000 3.253729 2.304311 0.000000 4.607148 2.500739 3.648351 0.000000 2.688915 4.121333 3.759988 2.486328 0.000000 5.055882 4.845606 5.501188 2.365199 2.371038 0.000000 3.517871 8.151254 6.532095 7.299275 4.973134 6.802955 0.000000 6.426103 1.474549 3.720064 3.151736 5.280729 5.453727 9.529175 0.000000 7.108521 2.482071 4.413715 3.943451 6.007104 6.075495 9.919454 1.536535 0.000000 8.608743 3.835626 5.880323 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0.91887 0.01631 0.19542 0.28244 1.15965 0.83047 0.87562 0.72855 1.02753 0.96047 0.96313 0.14169 0.08681 0.29217 1.15964 0.83044 0.86960 0.75102 1.07254 0.95745 0.92731 0.22701 0.04543 0.23740 1.15912 0.83127 0.82817 0.73468 1.00745 0.98044 1.15533 0.16503 0.23257 0.47475 1.15976 0.83031 0.89109 0.73465 0.92348 0.86515 1.13857 0.03945 0.18672 0.24453 1.17432 0.81423 0.73272 0.66466 0.76935 0.95493 0.90883 0.07764 0.17777 0.11685 1.17429 0.81424 0.72780 0.60132 0.88762 0.90626 0.86991 0.10324 0.17898 0.09300 1.17427 0.81430 0.72402 0.60319 0.86985 0.90948 0.88522 0.10501 0.16371 0.09197 1.17431 0.81408 0.76686 0.27026 0.86338 0.87364 0.84026 0.04615 0.01589 0.18110 1.17420 0.81399 0.75077 0.37138 0.91128 0.85255 0.87419 -0.15697 0.11982 0.21724 1.17442 0.81418 0.77797 0.43936 0.89043 0.84943 0.82307 0.11461 0.14416 0.20682 1.17422 0.81435 0.72595 0.67732 0.92449 0.91237 0.88366 0.22807 0.20806 0.15533 1.17433 0.81390 0.75436 0.65093 0.92056 0.87696 0.80705 0.08131 0.06542 0.19893 1.17446 0.81431 0.78069 0.26337 0.86372 0.84477 0.80106 0.29055 0.05662 0.16624 1.17421 0.81412 0.71399 0.86629 0.86034 0.92034 0.92010 0.14944 0.20765 0.20995 1.17443 0.81401 0.76938 0.33382 0.83855 0.79581 0.92556 0.05584 0.13672 -0.04269 1.17435 0.81403 0.75564 0.51919 0.90191 0.81644 0.91321 0.19653 0.22948 -0.03433 1.17441 0.81413 0.76110 0.48982 0.87248 0.79216 0.94914 0.04318 0.15614 0.12963 1.17442 0.81416 0.76992 0.49069 0.88936 0.80723 0.89058 0.18035 0.20535 0.14202 1.17437 0.81416 0.75671 0.50102 0.88040 0.81144 0.93586 0.06808 0.16948 0.07112 0.50423 0.25207 0.51042 0.27410 0.51085 0.26435 0.51370 0.27414 0.51371 0.28376 0.51438 0.28919 0.51508 0.21484 0.51481 0.26274 0.51446 0.26948 0.51412 0.26712 0.49708 0.21369 0.49920 0.19652 0.49536 0.18613 0.49589 0.18660 0.51233 0.20847 0.51797 0.24275 0.51686 0.24264 0.51769 0.24881 -3.9964 -3.0457 -3.3577 6.0433 -115.8427 -127.2763 -137.8711 -6.3186 -10.8185 -4.1249 11.1540 -0.2796 -10.8744 -6.3186 -10.8185 -4.1249 -83.4652 -55.3801 -116.9005 -0.4391 45.4389 -71.0810 24.1291 -1.3636 -42.0025 -23.5333 -10673.8273 -1069.8854 -1701.8843 256.6667 -562.5944 171.1237 39.4321 -285.6869 -25.1809 -2057.9831 -2059.8055 -546.1162 -48.2853 -82.5293 50.6663 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 0 0 296.2656999999998 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041934 0.000000 3.330182 2.303209 0.000000 4.683460 2.470673 3.648821 0.000000 2.770647 4.084842 3.769339 2.463675 0.000000 5.107465 4.801252 5.493868 2.349133 2.342436 0.000000 3.742463 8.425597 6.924581 7.414980 5.037132 6.747486 0.000000 6.487794 1.473449 3.723593 3.089499 5.218682 5.373287 9.781792 0.000000 7.187347 2.518678 4.560892 3.655208 5.802585 5.734680 10.177725 1.545599 0.000000 8.693054 3.879055 6.016823 4.838061 7.153487 6.740725 11.663028 2.557503 1.544903 0.000000 4.104736 1.394040 2.337037 1.358383 2.712822 3.534012 7.293062 2.553107 3.348625 4.737458 0.000000 2.800568 2.250183 1.408441 2.495535 2.399612 4.110658 6.234674 3.687305 4.474509 5.949757 1.432447 0.000000 4.615604 1.410080 1.342503 3.570477 4.499968 5.761454 8.168081 2.592003 3.503424 4.863751 2.241547 2.169275 0.000000 9.589866 5.086180 7.062652 5.819260 8.021113 7.490112 12.283138 3.939822 2.568288 1.543905 5.814501 6.967940 5.992200 0.000000 1.816878 3.567821 2.598873 2.866712 1.356601 3.590414 4.963217 4.926330 5.617520 7.077542 2.413459 1.418690 3.576220 8.008529 0.000000 4.056038 3.614594 4.116096 1.371787 1.384610 1.378321 6.328500 4.435100 4.944413 6.149394 2.263669 2.733362 4.443032 7.019020 2.363778 0.000000 1.909873 6.435684 5.091259 5.378414 2.957867 4.917530 2.447554 7.789252 8.419023 9.874369 5.252204 4.232557 6.288641 10.703070 2.870803 4.320615 0.000000 2.856158 7.206498 5.905949 6.065352 3.696617 5.407759 1.370920 8.522738 8.914203 10.378181 6.017306 5.059617 7.082387 11.019151 3.742183 4.966038 1.508950 0.000000 3.508223 6.956718 5.990129 5.631202 3.516483 4.850919 2.445642 8.151619 8.319684 9.734359 5.746466 5.024923 7.013753 10.217497 3.813085 4.547669 2.554517 1.420654 0.000000 4.759753 8.054341 7.117640 6.759514 4.831224 5.902262 2.839013 9.189077 9.174305 10.554084 6.903337 6.233567 8.102652 10.864235 5.123739 5.728171 3.835448 2.439435 1.410278 0.000000 4.880184 9.304511 7.872057 8.255069 5.975447 7.490977 1.365694 10.615158 10.844452 12.313258 8.185847 7.193465 9.073179 12.787670 5.975128 7.173131 3.704846 2.344098 2.769165 2.428054 0.000000 5.346263 9.188195 8.002195 8.021939 5.942361 7.178396 2.447238 10.397303 10.436266 11.851798 8.066298 7.241567 9.089813 12.175820 6.091895 6.969902 4.293955 2.785758 2.434760 1.415368 1.412767 0.000000 6.771007 2.091944 4.342835 2.833949 5.153905 4.925030 9.988533 1.105357 2.182774 2.800256 2.726391 4.032579 3.371176 4.235669 5.098941 4.181013 7.882345 8.685956 8.317305 9.404863 10.862890 10.651191 0.000000 7.057703 2.096793 4.016564 4.086351 6.084349 6.385259 10.515372 1.106005 2.192475 2.805485 3.386747 4.305573 2.727796 4.246603 5.638049 5.402743 8.494554 9.302633 9.029555 10.089083 11.391491 11.246397 1.788359 0.000000 6.868971 2.756742 4.681660 3.107572 5.217253 4.938431 9.584807 2.171918 1.106715 2.184413 3.114456 4.296185 3.872696 2.809129 5.230919 4.280516 7.911187 8.293858 7.579266 8.376092 10.184262 9.686248 2.514425 3.095527 0.000000 7.148812 2.765315 4.383274 4.277227 6.132962 6.389060 10.123031 2.181328 1.108074 2.185586 3.705556 4.552559 3.334086 2.807398 5.754380 5.474854 8.516499 8.927940 8.340771 9.120345 10.733409 10.320730 3.095556 2.544122 1.781175 0.000000 8.918794 4.155070 6.423837 4.689462 7.120380 6.404004 11.854765 2.778968 2.178956 1.109091 4.840760 6.178495 5.321115 2.180921 7.210803 5.982214 9.962973 10.530189 9.892776 10.763312 12.546864 12.095920 2.563614 3.122964 2.532854 3.097682 0.000000 9.139067 4.162241 6.213012 5.534218 7.817516 7.578524 12.297682 2.785863 2.182373 1.109476 5.241838 6.361810 4.945930 2.180941 7.601281 6.887795 10.452513 11.039830 10.491233 11.356402 13.000831 12.614303 3.132097 2.576266 3.098891 2.540640 1.776535 0.000000 5.483785 2.186345 2.158015 4.564066 5.584140 6.811025 9.046746 2.897027 3.725877 4.907873 3.277420 3.229088 1.088416 6.022210 4.614743 5.511748 7.241411 8.023902 7.982579 9.025185 9.933512 9.967805 3.801936 2.627914 4.340222 3.369995 5.487970 4.761328 0.000000 10.638042 6.016792 8.062683 6.719074 8.997246 8.316528 13.350378 4.754054 3.532022 2.201956 6.778162 7.978473 6.939735 1.105187 9.027352 7.932222 11.733991 12.073494 11.262978 11.905624 13.858540 13.231312 4.921212 4.931398 3.822892 3.824203 2.525734 2.527299 6.905289 0.000000 9.615160 5.260973 7.001783 6.273953 8.313033 8.043549 12.290118 4.270639 2.837163 2.198764 6.076560 7.070774 5.944793 1.106052 8.157618 7.448331 10.832856 11.082043 10.283923 10.865638 12.744219 12.124805 4.806325 4.474660 3.176716 2.624310 3.107850 2.546314 5.855583 1.786595 0.000000 9.401063 5.252080 7.186923 5.535742 7.653931 6.938858 11.840561 4.263578 2.831494 2.197496 5.728850 6.901757 6.258749 1.106003 7.789350 6.611888 10.354943 10.567761 9.665390 10.236872 12.274279 11.577665 4.452787 4.809943 2.620522 3.166031 2.546499 3.107143 6.460365 1.786854 1.785698 0.000000 2.435095 6.145421 5.160795 4.752268 2.319406 4.002378 3.279772 7.403143 8.065556 9.451340 4.860614 4.083860 6.224579 10.313786 2.681391 3.574223 1.102404 2.178961 2.798723 4.155209 4.435626 4.834142 7.353643 8.167507 7.507138 8.301965 9.427445 10.073397 7.242884 11.305051 10.551200 9.929362 0.000000 2.438152 7.188069 5.686200 6.257306 3.883799 5.802655 2.512015 8.568801 9.308038 10.762621 6.066913 4.974734 6.930626 11.658198 3.692897 5.228215 1.099337 2.151723 3.449439 4.586270 3.873506 4.762095 8.648169 9.197727 8.864943 9.399317 10.839971 11.283362 7.826862 12.682771 11.784891 11.355040 1.821953 0.000000 6.037545 4.960078 6.034036 2.524896 3.269656 1.015804 7.742795 5.251420 5.515001 6.323177 3.861022 4.714133 6.092612 7.030584 4.423665 2.072452 5.930665 6.402939 5.772713 6.741649 8.443712 8.055770 4.663815 6.275658 4.696012 6.293262 5.858342 7.200758 7.086785 7.768919 7.692962 6.443976 5.009676 6.807404 0.000000 5.107800 5.666245 6.075271 3.271561 2.507315 1.015564 6.215895 6.340672 6.706734 7.740805 4.335337 4.667277 6.509224 8.448017 3.860331 2.073892 4.538124 4.934957 4.410210 5.427884 6.927737 6.640133 5.915194 7.339155 5.889076 7.311070 7.412250 8.585184 7.582538 9.280940 8.977269 7.853723 3.559495 5.378816 1.772292 0.000000 3.408703 6.097686 5.419785 4.616158 2.670564 3.841552 3.419128 7.216319 7.359224 8.739048 4.849138 4.319323 6.316830 9.234642 3.176697 3.542268 2.758616 2.175014 1.094730 2.194752 3.862762 3.442543 7.332209 8.141042 6.581042 7.457504 8.854020 9.526765 7.325360 10.263873 9.361569 8.668382 2.662355 3.809098 4.738066 3.506171 0.000000 5.503947 8.173134 7.483391 6.811391 5.181866 5.916217 3.934516 9.186140 8.997858 10.303608 7.057729 6.568557 8.338658 10.471015 5.583345 5.857528 4.730525 3.439236 2.180526 1.095504 3.429973 2.186213 9.400324 10.133291 8.128341 8.945632 10.516799 11.165004 9.251698 11.486737 10.469990 9.768178 4.906806 5.569407 6.643971 5.496702 2.543188 0.000000 5.686995 10.279489 8.731324 9.306994 6.999327 8.551151 2.089356 11.618038 11.869274 13.351425 9.190788 8.137387 9.968839 13.827310 6.934132 8.228124 4.536884 3.316468 3.864880 3.433073 1.096358 2.187693 11.886954 12.360931 11.234840 11.722741 13.605461 14.015493 10.789979 14.904426 13.752660 13.328296 5.325684 4.491215 9.510677 7.963180 4.957799 4.355050 0.000000 6.393341 10.092169 8.941269 8.937133 6.950750 8.060097 3.425324 11.261916 11.197202 12.584068 9.001493 8.214649 9.996975 12.802883 7.114938 7.911891 5.387221 3.879706 3.438903 2.194615 2.180448 1.094693 11.541357 12.122628 10.418998 11.041130 12.856361 13.370463 10.847280 13.849031 12.712673 12.163977 5.915319 5.822857 8.891338 7.515040 4.370129 2.542600 2.526962 0.000000 0.5094323 0.1078324 0.1018974 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12044 LenP2D= 37001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.27D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 243 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1307.33165810858 -1307.38549995096 -0.053841842381 -1307.62445892924 -0.238958978277 -1307.62435746057 0.000101468675 -1307.68435495895 -0.059997498386 -1307.68778183121 -0.003426872262 -1307.68828852799 -0.000506696778 -1307.68834261947 -0.000054091479 -1307.68835059704 -0.000007977574 -1307.68842356677 -0.000072969722 -1307.68842353448 0.000000032284 -1307.68842384813 -0.000000313651 -1307.68842405044 -0.000000202307 -1307.68842406556 -0.000000015121 -1307.68842406698 -0.000000001421 -1307.68842406705 -0.000000000072 -1307.68842406705 0.000000000000 -1307.68842407 17 1.302660708829e+03 -6.690180002528e+03 2.266090158039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57229082e+00 -1.19827056e+00 -1.32101821e+00 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 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001932939 0.034990913 0.026515271 0.005013404 0.004554673 0.005649404 0.006032804 0.005951110 0.003230903 0.000361814 0.003034073 -0.000218876 -0.014634822 -0.020745204 -0.014522276 -0.002149788 0.004713967 0.009717998 0.002436753 0.001630203 0.006372871 0.001651925 -0.004549841 0.003296646 0.000454885 -0.001616219 -0.001581977 -0.001434946 -0.001549320 0.000664077 0.017188099 -0.002374679 0.004799061 -0.025315353 -0.001712261 -0.006307092 -0.000400593 -0.021995568 -0.008951920 -0.004916919 0.000332619 -0.004210978 -0.011779745 -0.006892296 -0.004042909 0.004186683 0.009466199 0.002432324 0.018371787 -0.026327646 0.007683084 0.012623850 -0.003627262 -0.000392740 -0.006845721 -0.004481819 0.001618578 -0.003866429 -0.002390727 -0.010300385 0.003922559 0.003021846 0.001938910 0.007250390 0.005050117 -0.002659240 0.003256112 0.007871700 0.000952117 0.002786846 -0.000187429 -0.003243299 -0.001043028 -0.001547078 0.001850509 -0.001219373 0.000645183 0.002113193 0.000894812 -0.000373977 0.000133778 0.000133981 0.000742318 0.001113200 -0.002592500 0.003958838 0.001645586 -0.005816200 -0.000733661 -0.002186514 0.001109261 0.006244208 0.001524053 0.004211814 -0.002477426 -0.003742694 -0.005641641 0.007173104 -0.001647272 -0.003638155 0.004160710 -0.009047466 -0.008475593 -0.000211546 -0.003848149 0.009566625 0.000399024 0.000247286 -0.002499657 -0.001408530 0.001620796 -0.001194554 -0.001068728 -0.003564423 0.000253772 0.000051776 -0.000412225 0.003689781 0.002278633 -0.004239208 0.034990913 0.007834281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1307.70185766787 -1307.70191996445 -0.000062296577 -1307.70191941423 0.000000550212 -1307.70200423831 -0.000084824075 -1307.70200380847 0.000000429836 -1307.70200453849 -0.000000730019 -1307.70200469780 -0.000000159304 -1307.70200471940 -0.000000021600 -1307.70200472057 -0.000000001175 -1307.70200472067 -0.000000000095 -1307.70200472061 0.000000000052 -1307.70200472 11 1.302282648448e+03 -6.660144190962e+03 2.251267096282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.093128 -14.064432 -14.019826 -14.004716 -14.003198 -13.999001 -13.995473 -10.012463 -9.980248 -9.976949 -9.965280 -9.951813 -9.946215 -9.934707 -9.934049 -9.923380 -9.921725 -9.915994 -9.912059 -9.905174 -9.904425 -9.890165 -7.693846 -5.716977 -5.711566 -5.703828 -0.955098 -0.917170 -0.863453 -0.840902 -0.830525 -0.813061 -0.735138 -0.730366 -0.728853 -0.703921 -0.681983 -0.669328 -0.626970 -0.598428 -0.589777 -0.588213 -0.569016 -0.544066 -0.535163 -0.533561 -0.503096 -0.490180 -0.464689 -0.460244 -0.443722 -0.438296 -0.433964 -0.424605 -0.422825 -0.413005 -0.398867 -0.395746 -0.390069 -0.379776 -0.377056 -0.366139 -0.359099 -0.350753 -0.348041 -0.335710 -0.323702 -0.321976 -0.319750 -0.306371 -0.302825 -0.292902 -0.292617 -0.273377 -0.270256 -0.256369 -0.236172 -0.234384 -0.229012 -0.209426 -0.204883 -0.200524 -0.184643 -0.067567 -0.060444 -0.054011 -0.030577 -0.002921 0.014334 0.034061 0.060623 0.073953 0.074366 0.086443 0.087325 0.097217 0.101107 0.105095 0.112577 0.114499 0.121869 0.126167 0.130447 0.136927 0.139926 0.146484 0.154584 0.157288 0.161015 0.167726 0.168358 0.171521 0.176694 0.179648 0.187235 0.200257 0.202038 0.213631 0.218138 0.222195 0.227568 0.233594 0.244093 0.245661 0.254041 0.256427 0.260369 0.261966 0.268149 0.268484 0.280164 0.284930 0.286539 0.297319 0.304451 0.309527 0.310882 0.320368 0.324383 0.328236 0.331067 0.336765 0.342864 0.344491 0.346315 0.355216 0.359706 0.363038 0.367358 0.378611 0.389543 0.391878 0.398055 0.401714 0.405154 0.411535 0.412080 0.418480 0.430565 0.436325 0.439251 0.445558 0.457703 0.465445 0.472097 0.486427 0.493351 0.496705 0.499534 0.524197 0.542264 0.546805 0.562680 0.563843 0.565703 0.583068 0.585874 0.598880 0.601814 0.625250 0.634244 0.637450 0.651980 0.662670 0.667871 0.675782 0.685937 0.712342 0.726795 0.735679 0.742459 0.757231 0.774850 0.794937 0.810041 0.831136 0.845351 0.854883 0.868202 0.882725 0.888578 0.897776 0.908012 0.930458 0.938063 0.949574 0.957096 0.961582 0.986088 0.992794 1.011323 1.012481 1.021882 1.058305 1.075026 1.079410 1.102205 1.105214 1.113604 1.123359 1.137914 1.161219 1.174527 1.178261 1.190381 1.204901 1.252656 1.259222 1.304417 1.316109 1.357775 1.394441 1.408298 1.440893 1.462127 1.480247 1.494104 1.554257 5.140356 5.153684 5.276316 7.486623 22.328884 22.360725 22.440085 22.485965 22.488715 22.496081 22.543634 22.566858 22.605426 22.621861 22.630820 22.646769 22.655040 22.726080 22.738538 31.453372 31.488420 31.531253 31.534142 31.548673 31.567718 191.743872 121.095991 22.044612 22.046025 22.045669 22.046085 22.047124 22.046117 15.958517 15.955126 15.952976 15.955170 15.958342 15.956087 15.955813 15.951296 15.956014 15.955360 15.955520 15.954252 15.957824 15.958888 15.957688 18.393201 17.453290 17.461773 17.472537 1.783861 1.859253 1.819435 1.977016 1.953245 2.056630 1.786623 1.451749 1.719362 1.827871 1.763518 1.652644 1.644258 1.580623 1.774663 1.807289 1.559377 1.582283 1.603715 1.262733 1.523318 1.648358 1.451770 1.175591 1.468952 1.393777 1.405303 1.156882 1.382720 1.352520 1.522146 1.143062 1.355229 1.227197 1.115363 1.197801 1.339452 1.283108 1.227497 1.377235 1.128900 1.475043 1.346494 1.346286 1.223609 1.776549 1.042989 1.961927 1.476206 1.314459 1.622684 1.731057 1.592340 1.833845 1.953997 1.862781 1.747432 1.799173 1.735601 1.500227 1.933059 1.960049 1.945096 2.447908 1.423672 1.194341 1.050160 1.437322 1.656385 2.020176 1.458878 1.379350 1.317522 1.122056 1.374332 1.260094 1.256449 1.341107 1.639634 1.224508 1.347585 1.320490 1.322833 1.125477 1.339504 1.210541 1.550433 1.544719 1.430710 1.533925 1.427385 1.269075 1.646276 1.445975 1.139410 1.604526 1.324862 1.524387 1.338509 1.747410 1.612872 1.398745 1.298714 1.511098 1.398325 1.336223 1.566541 1.508739 1.663447 1.349326 1.863916 1.490733 1.485134 1.339993 1.755561 1.961419 1.631374 2.060483 2.034344 1.938162 1.544281 1.960834 1.493448 1.702488 2.205104 1.873331 2.100340 1.923173 2.140394 2.336448 1.982541 1.997968 2.156341 2.125613 2.214344 2.351255 2.551611 2.775529 2.057935 2.306745 2.585980 2.547165 1.770208 2.037738 2.801073 2.615345 2.074350 2.645559 2.318672 2.346086 2.707993 2.920101 2.614522 2.140373 2.490872 2.340943 2.140715 2.210432 2.085085 2.126805 2.180479 2.328041 2.250955 2.275049 2.420881 2.361144 2.621421 2.542677 2.505971 2.672725 2.822485 2.743496 2.662075 2.802386 2.747199 2.879293 2.879418 3.160196 2.637929 2.853968 2.778175 2.794985 2.882532 2.734173 2.745372 2.517265 2.929172 2.882845 2.711821 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-0.55289 -0.59934 0.57945 0.18535 2.53383 -1.84770 1.07135 -0.60065 0.87154 -0.00542 1.67717 1.29123 -0.51102 -0.08448 -0.01107 0.02259 -0.03087 0.00921 -0.05234 -0.00216 0.00933 -0.10149 -0.02756 0.01956 -0.01771 -0.00153 0.00053 -0.03842 0.00140 -0.06148 0.00222 0.04000 -0.04181 0.00097 -0.00027 0.01681 0.02846 0.00255 -0.00067 0.00262 1 S 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 S 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74110 1.22726 0.97898 1.00643 1.09075 0.86343 1.78875 1.79964 1.80561 0.21220 0.21065 0.20986 0.57776 0.71541 0.78938 0.29048 0.61750 0.79255 1.15921 0.83097 0.82964 0.71183 0.98067 1.01913 1.08440 0.09304 0.14494 0.31547 1.15985 0.83023 0.89201 0.77126 0.97114 0.98660 0.93815 0.01329 0.20545 0.27930 1.15964 0.83045 0.87618 0.72746 1.03376 0.95847 0.96689 0.14358 0.10113 0.26783 1.15960 0.83049 0.86704 0.74192 1.07646 0.96339 0.92913 0.22664 0.08570 0.20907 1.15905 0.83137 0.82118 0.72432 1.00457 1.01498 1.13780 0.18280 0.27428 0.44221 1.15979 0.83028 0.89249 0.74456 0.94383 0.83340 1.13767 -0.01133 0.23682 0.26365 1.17431 0.81423 0.73436 0.65446 0.76719 0.96192 0.90895 0.07717 0.18415 0.10194 1.17430 0.81425 0.72717 0.60699 0.88563 0.91614 0.85697 0.10621 0.19002 0.07298 1.17430 0.81431 0.72379 0.61048 0.86584 0.91277 0.87413 0.10934 0.17406 0.07904 1.17428 0.81404 0.76874 0.25654 0.86704 0.87265 0.85334 0.04590 0.02737 0.15540 1.17420 0.81397 0.75096 0.37856 0.91176 0.85876 0.87019 -0.17657 0.13379 0.20316 1.17440 0.81418 0.77764 0.43673 0.89558 0.85125 0.82257 0.11958 0.15406 0.19507 1.17426 0.81437 0.72467 0.68779 0.91877 0.91401 0.86830 0.22518 0.22260 0.14302 1.17442 0.81393 0.74790 0.69188 0.90195 0.85183 0.79927 0.07136 0.09038 0.17735 1.17442 0.81431 0.78121 0.23888 0.87187 0.84340 0.81415 0.29710 0.05726 0.15414 1.17431 0.81410 0.71594 0.87246 0.86797 0.87371 0.91605 0.16546 0.18522 0.21340 1.17446 0.81405 0.77052 0.34056 0.85403 0.77344 0.91802 -0.02342 0.18043 -0.02463 1.17439 0.81405 0.75599 0.53222 0.93353 0.77482 0.90662 0.19218 0.22871 -0.02016 1.17444 0.81415 0.76099 0.50225 0.89968 0.75384 0.94224 -0.00248 0.20273 0.13269 1.17444 0.81418 0.77015 0.49317 0.92133 0.76841 0.88833 0.16904 0.21596 0.14117 1.17441 0.81418 0.75688 0.50958 0.90502 0.77865 0.92660 0.02609 0.22457 0.05993 0.51008 0.25151 0.51333 0.27644 0.51156 0.25954 0.51253 0.28328 0.51347 0.28649 0.51389 0.29199 0.51245 0.22222 0.51105 0.26973 0.51064 0.27592 0.51049 0.27448 0.49912 0.20181 0.50605 0.19934 0.48932 0.18239 0.48934 0.18208 0.51090 0.21765 0.51511 0.24892 0.51650 0.24371 0.51369 0.25651 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 39 40 S N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.282266 -0.169301 -0.047268 -0.065383 -0.089447 -0.592561 -0.031185 -0.378681 -0.350656 -0.338037 0.164692 0.081228 -0.241072 -0.692984 -0.320269 -0.046732 -0.798629 0.222537 -0.292353 -0.180547 -0.356184 -0.175905 0.238414 0.210222 0.228897 0.204195 0.200039 0.194128 0.265331 0.219218 0.213437 0.215030 0.299072 0.294609 0.328290 0.328581 0.271444 0.235972 0.239798 0.229797 0.00000 -1.62877464e+00 -1.04168754e+00 -1.70807553e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1399 -2.6477 -4.3415 6.5573 -115.1648 -131.2391 -138.1922 -4.6910 -13.1201 -1.1165 13.0339 -3.0404 -9.9935 -4.6910 -13.1201 -1.1165 -71.4465 -47.6608 -132.3532 -7.4782 47.4187 -78.0751 17.5345 -10.3367 -54.1937 -22.5989 -10962.8008 -978.4815 -1868.1561 283.1183 -606.8720 170.5944 -20.9410 -257.8934 -120.4642 -2136.5088 -2169.9587 -507.8671 -46.9980 -56.9440 64.0447 0 -1307.7020047 7.223E-9 1.153E-5 9.6903826,-2.2604722,-7.4299104,-3.4876779,-9.7544501,-0.8300805 C01 [X(C15H18N6S1)] -1.6287746 -1.0416875 -1.7080755 @ 0.000020992 -0.000033298 -0.000010562 -0.000010760 -0.000003866 -0.000032264 -0.000003447 0.000014073 0.000013114 0.000003968 -0.000010006 -0.000007464 0.000013670 -0.000007511 0.000007162 -0.000003573 -0.000018344 -0.000001680 -0.000017466 -0.000009724 -0.000000345 0.000007601 -0.000002202 0.000014625 0.000009588 0.000007282 -0.000006857 -0.000010589 -0.000007166 0.000002653 -0.000010364 0.000016601 0.000025548 -0.000001878 -0.000020428 -0.000010076 0.000034704 0.000008599 0.000009568 -0.000003551 -0.000003175 -0.000003017 0.000000545 0.000042340 -0.000002571 -0.000007689 0.000002991 -0.000000577 -0.000045756 0.000039140 0.000018523 0.000023645 0.000005384 -0.000005152 -0.000000981 -0.000004550 -0.000010259 -0.000000384 -0.000002482 -0.000001004 0.000003059 0.000011776 -0.000013987 -0.000003671 -0.000009646 0.000005532 -0.000006188 -0.000003055 0.000000439 -0.000001455 0.000003339 -0.000002220 -0.000001871 -0.000002530 0.000005383 -0.000002371 -0.000003104 -0.000002400 0.000000510 0.000001171 0.000001900 0.000001381 0.000000290 0.000001121 0.000000510 0.000001160 -0.000009614 0.000003213 -0.000004109 0.000001341 -0.000000795 -0.000006459 0.000000721 -0.000002566 -0.000002756 0.000003134 0.000003087 -0.000003067 -0.000004523 0.000006926 0.000004121 -0.000001315 0.000005874 0.000005330 0.000009675 -0.000005085 0.000006598 0.000009607 0.000001704 -0.000000871 0.000004173 0.000000660 -0.000003547 -0.000000154 0.000000007 -0.000002306 -0.000005527 -0.000001205 -0.000005995 -0.000002649 296.2656999999998 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242658 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18N6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2656999999998 0 1 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21472.inp" -scrdir="/scratch/" chk=000242658-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 000242658 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 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000420 0.000074 0.067469 0.027176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.083000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.8924392635 264 612 264 83 83 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 40 40 40 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 0 0 296.2656999999998 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041933 0.000000 3.330182 2.303210 0.000000 4.683459 2.470672 3.648821 0.000000 2.770647 4.084842 3.769339 2.463674 0.000000 5.107464 4.801252 5.493868 2.349133 2.342435 0.000000 3.742464 8.425597 6.924581 7.414980 5.037133 6.747487 0.000000 6.487795 1.473450 3.723594 3.089499 5.218682 5.373287 9.781793 0.000000 7.187347 2.518677 4.560891 3.655208 5.802585 5.734680 10.177725 1.545598 0.000000 8.693054 3.879055 6.016823 4.838061 7.153487 6.740725 11.663028 2.557503 1.544904 0.000000 4.104736 1.394039 2.337037 1.358383 2.712822 3.534013 7.293063 2.553107 3.348625 4.737459 0.000000 2.800568 2.250183 1.408441 2.495535 2.399613 4.110658 6.234675 3.687306 4.474509 5.949757 1.432447 0.000000 4.615604 1.410080 1.342504 3.570477 4.499969 5.761454 8.168082 2.592004 3.503423 4.863750 2.241546 2.169275 0.000000 9.589867 5.086180 7.062653 5.819260 8.021113 7.490112 12.283138 3.939821 2.568288 1.543905 5.814502 6.967940 5.992200 0.000000 1.816877 3.567821 2.598873 2.866712 1.356601 3.590414 4.963217 4.926331 5.617520 7.077543 2.413459 1.418690 3.576221 8.008529 0.000000 4.056038 3.614594 4.116096 1.371788 1.384609 1.378321 6.328501 4.435100 4.944413 6.149394 2.263670 2.733364 4.443032 7.019020 2.363779 0.000000 1.909873 6.435684 5.091259 5.378413 2.957868 4.917530 2.447554 7.789253 8.419023 9.874369 5.252204 4.232557 6.288642 10.703070 2.870803 4.320615 0.000000 2.856159 7.206498 5.905949 6.065352 3.696617 5.407760 1.370921 8.522739 8.914203 10.378182 6.017306 5.059617 7.082387 11.019151 3.742183 4.966038 1.508951 0.000000 3.508223 6.956717 5.990129 5.631201 3.516484 4.850919 2.445642 8.151619 8.319684 9.734359 5.746466 5.024923 7.013753 10.217497 3.813085 4.547669 2.554516 1.420654 0.000000 4.759753 8.054340 7.117639 6.759514 4.831224 5.902261 2.839013 9.189077 9.174305 10.554084 6.903336 6.233567 8.102652 10.864235 5.123739 5.728171 3.835448 2.439434 1.410278 0.000000 4.880184 9.304511 7.872057 8.255069 5.975447 7.490977 1.365694 10.615158 10.844452 12.313259 8.185847 7.193465 9.073179 12.787670 5.975127 7.173131 3.704846 2.344098 2.769165 2.428055 0.000000 5.346263 9.188194 8.002194 8.021938 5.942361 7.178395 2.447238 10.397303 10.436266 11.851798 8.066297 7.241567 9.089813 12.175820 6.091895 6.969901 4.293954 2.785756 2.434760 1.415368 1.412767 0.000000 6.771007 2.091945 4.342835 2.833949 5.153905 4.925030 9.988534 1.105357 2.182774 2.800256 2.726391 4.032579 3.371176 4.235669 5.098941 4.181013 7.882345 8.685957 8.317305 9.404863 10.862890 10.651191 0.000000 7.057703 2.096794 4.016564 4.086351 6.084348 6.385259 10.515373 1.106006 2.192475 2.805485 3.386747 4.305573 2.727796 4.246604 5.638049 5.402744 8.494554 9.302633 9.029556 10.089083 11.391492 11.246397 1.788359 0.000000 6.868971 2.756742 4.681660 3.107573 5.217253 4.938431 9.584807 2.171918 1.106715 2.184413 3.114456 4.296185 3.872696 2.809129 5.230919 4.280517 7.911187 8.293858 7.579266 8.376092 10.184263 9.686247 2.514425 3.095528 0.000000 7.148812 2.765315 4.383274 4.277227 6.132962 6.389060 10.123031 2.181329 1.108073 2.185586 3.705556 4.552559 3.334086 2.807398 5.754381 5.474855 8.516500 8.927941 8.340771 9.120346 10.733410 10.320730 3.095556 2.544122 1.781175 0.000000 8.918794 4.155070 6.423838 4.689462 7.120380 6.404004 11.854765 2.778967 2.178956 1.109092 4.840761 6.178496 5.321115 2.180921 7.210804 5.982214 9.962973 10.530189 9.892776 10.763311 12.546864 12.095920 2.563614 3.122964 2.532855 3.097682 0.000000 9.139067 4.162240 6.213012 5.534218 7.817515 7.578524 12.297682 2.785862 2.182372 1.109476 5.241838 6.361810 4.945929 2.180941 7.601281 6.887795 10.452513 11.039830 10.491232 11.356402 13.000831 12.614302 3.132097 2.576266 3.098891 2.540639 1.776536 0.000000 5.483785 2.186345 2.158015 4.564066 5.584140 6.811025 9.046747 2.897028 3.725876 4.907873 3.277420 3.229088 1.088416 6.022210 4.614743 5.511749 7.241412 8.023903 7.982579 9.025185 9.933513 9.967805 3.801937 2.627914 4.340222 3.369996 5.487970 4.761328 0.000000 10.638042 6.016793 8.062684 6.719074 8.997246 8.316528 13.350379 4.754054 3.532023 2.201955 6.778163 7.978474 6.939735 1.105188 9.027352 7.932222 11.733991 12.073495 11.262978 11.905624 13.858541 13.231312 4.921212 4.931399 3.822892 3.824203 2.525734 2.527299 6.905289 0.000000 9.615160 5.260973 7.001783 6.273953 8.313033 8.043548 12.290117 4.270638 2.837163 2.198764 6.076560 7.070774 5.944793 1.106052 8.157618 7.448331 10.832856 11.082043 10.283923 10.865637 12.744219 12.124804 4.806325 4.474661 3.176716 2.624310 3.107851 2.546314 5.855583 1.786596 0.000000 9.401062 5.252080 7.186923 5.535742 7.653931 6.938858 11.840562 4.263578 2.831495 2.197496 5.728850 6.901757 6.258748 1.106004 7.789351 6.611888 10.354943 10.567761 9.665390 10.236872 12.274279 11.577664 4.452786 4.809943 2.620521 3.166031 2.546500 3.107143 6.460365 1.786855 1.785698 0.000000 2.435094 6.145420 5.160794 4.752267 2.319406 4.002378 3.279773 7.403143 8.065556 9.451340 4.860613 4.083860 6.224579 10.313786 2.681391 3.574222 1.102403 2.178961 2.798723 4.155209 4.435626 4.834141 7.353643 8.167506 7.507138 8.301966 9.427444 10.073396 7.242884 11.305051 10.551200 9.929362 0.000000 2.438151 7.188068 5.686199 6.257306 3.883799 5.802655 2.512015 8.568801 9.308037 10.762621 6.066912 4.974733 6.930626 11.658197 3.692896 5.228214 1.099337 2.151723 3.449439 4.586270 3.873506 4.762095 8.648168 9.197727 8.864943 9.399317 10.839971 11.283361 7.826862 12.682771 11.784890 11.355039 1.821953 0.000000 6.037545 4.960078 6.034037 2.524897 3.269655 1.015804 7.742795 5.251421 5.515002 6.323178 3.861023 4.714133 6.092613 7.030585 4.423666 2.072452 5.930664 6.402939 5.772713 6.741648 8.443712 8.055769 4.663815 6.275658 4.696013 6.293263 5.858343 7.200759 7.086786 7.768920 7.692963 6.443976 5.009676 6.807403 0.000000 5.107800 5.666245 6.075272 3.271562 2.507316 1.015565 6.215895 6.340673 6.706735 7.740806 4.335338 4.667279 6.509225 8.448017 3.860332 2.073892 4.538124 4.934958 4.410210 5.427884 6.927737 6.640133 5.915194 7.339156 5.889077 7.311071 7.412250 8.585184 7.582539 9.280941 8.977269 7.853723 3.559495 5.378816 1.772291 0.000000 3.408703 6.097685 5.419785 4.616157 2.670564 3.841551 3.419129 7.216318 7.359223 8.739048 4.849137 4.319322 6.316830 9.234641 3.176696 3.542268 2.758616 2.175015 1.094730 2.194752 3.862762 3.442543 7.332208 8.141042 6.581041 7.457504 8.854019 9.526765 7.325359 10.263873 9.361568 8.668381 2.662355 3.809099 4.738066 3.506171 0.000000 5.503946 8.173133 7.483390 6.811390 5.181865 5.916216 3.934516 9.186140 8.997857 10.303608 7.057729 6.568557 8.338658 10.471015 5.583344 5.857527 4.730524 3.439236 2.180525 1.095504 3.429973 2.186213 9.400324 10.133291 8.128340 8.945632 10.516799 11.165004 9.251698 11.486737 10.469989 9.768177 4.906805 5.569406 6.643970 5.496702 2.543188 0.000000 5.686995 10.279488 8.731323 9.306993 6.999327 8.551150 2.089355 11.618038 11.869273 13.351424 9.190787 8.137386 9.968839 13.827310 6.934131 8.228124 4.536883 3.316467 3.864879 3.433073 1.096357 2.187693 11.886953 12.360930 11.234839 11.722741 13.605461 14.015492 10.789978 14.904426 13.752659 13.328295 5.325684 4.491215 9.510677 7.963179 4.957799 4.355050 0.000000 6.393341 10.092168 8.941269 8.937133 6.950750 8.060097 3.425324 11.261917 11.197202 12.584068 9.001493 8.214650 9.996975 12.802884 7.114938 7.911891 5.387221 3.879705 3.438903 2.194615 2.180448 1.094693 11.541357 12.122628 10.418999 11.041131 12.856362 13.370463 10.847280 13.849032 12.712673 12.163977 5.915319 5.822857 8.891338 7.515040 4.370129 2.542600 2.526962 0.000000 C15H18N6S 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 0 0 296.2656999999998 AuxInfo=1/0/N:14,10,9,20,22,19,21,8,17,13,18,12,11,15,16,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.2/rA:40SNN2N2N2NN2CCCC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s2s4;s3s11;s2s3;s10;s1s5s12;s4s5s6;s1;s7s17;s18;s19;s7;s20s21;s8;s8;s9;s9;s10;s10;s13;s14;s14;s14;s17;s17;s6;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5094323 0.1078324 0.1018974 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= 14878 NPrTT= 75206 LenC2= 12044 LenP2D= 37001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.27D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1307.35561694097 -1307.39969193742 -0.044074996454 -1307.64065509332 -0.240963155894 -1307.64818167707 -0.007526583752 -1307.69829211193 -0.050110434859 -1307.70127090495 -0.002978793022 -1307.70182099027 -0.000550085316 -1307.70186227357 -0.000041283300 -1307.70186862892 -0.000006355357 -1307.70195582323 -0.000087194310 -1307.70195588725 -0.000000064012 -1307.70195600612 -0.000000118873 -1307.70195619528 -0.000000189160 -1307.70195620911 -0.000000013831 -1307.70195620992 -0.000000000808 -1307.70195621001 -0.000000000093 -1307.70195620998 0.000000000028 -1307.70195621 17 1.302282965031e+03 -6.660144914159e+03 2.251267553654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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=621134358. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 6.43D+02 1.64D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.16D+02 2.20D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.65D-01 7.86D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.24D-04 1.56D-03. 88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 5.35D-08 1.78D-05. 15 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.35D-12 3.63D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.47D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 586 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.464 -6.276 201.962 6.218 20.849 162.750 555.174 6.202 410.078 11.414 78.891 309.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3439.300S 2018-01-16T22:55:54.000+01:00 -88.09312 -14.06443 -14.01983 -14.00471 -14.00320 -13.99899 -13.99546 -10.01246 -9.98024 -9.97694 -9.96527 -9.95181 -9.94621 -9.93470 -9.93404 -9.92337 -9.92172 -9.91599 -9.91205 -9.90518 -9.90443 -9.89016 -7.69384 -5.71697 -5.71156 -5.70382 -0.95509 -0.91717 -0.86345 -0.84090 -0.83052 -0.81306 -0.73513 -0.73037 -0.72885 -0.70392 -0.68198 -0.66932 -0.62697 -0.59843 -0.58977 -0.58821 -0.56901 -0.54406 -0.53516 -0.53356 -0.50309 -0.49018 -0.46469 -0.46024 -0.44372 -0.43829 -0.43396 -0.42460 -0.42282 -0.41300 -0.39886 -0.39574 -0.39006 -0.37977 -0.37705 -0.36613 -0.35909 -0.35075 -0.34804 -0.33571 -0.32370 -0.32197 -0.31975 -0.30637 -0.30283 -0.29290 -0.29262 -0.27337 -0.27025 -0.25637 -0.23617 -0.23438 -0.22901 -0.20942 -0.20488 -0.20052 -0.18464 -0.06756 -0.06044 -0.05401 -0.03057 -0.00291 0.01434 0.03407 0.06062 0.07396 0.07437 0.08645 0.08733 0.09722 0.10112 0.10512 0.11258 0.11450 0.12187 0.12617 0.13046 0.13694 0.13993 0.14649 0.15459 0.15730 0.16102 0.16774 0.16836 0.17152 0.17670 0.17966 0.18725 0.20026 0.20205 0.21367 0.21814 0.22221 0.22758 0.23363 0.24411 0.24569 0.25407 0.25644 0.26039 0.26199 0.26815 0.26853 0.28020 0.28498 0.28655 0.29733 0.30446 0.30955 0.31090 0.32039 0.32441 0.32825 0.33108 0.33679 0.34286 0.34452 0.34633 0.35523 0.35971 0.36307 0.36738 0.37867 0.38957 0.39196 0.39806 0.40175 0.40519 0.41154 0.41210 0.41849 0.43060 0.43634 0.43926 0.44559 0.45772 0.46546 0.47211 0.48644 0.49336 0.49672 0.49956 0.52420 0.54229 0.54682 0.56269 0.56385 0.56572 0.58308 0.58587 0.59889 0.60182 0.62525 0.63424 0.63745 0.65200 0.66264 0.66788 0.67581 0.68595 0.71234 0.72678 0.73570 0.74246 0.75725 0.77487 0.79495 0.81005 0.83115 0.84535 0.85489 0.86822 0.88273 0.88857 0.89779 0.90802 0.93046 0.93808 0.94958 0.95711 0.96159 0.98610 0.99280 1.01134 1.01249 1.02189 1.05831 1.07503 1.07942 1.10221 1.10523 1.11362 1.12336 1.13793 1.16123 1.17453 1.17827 1.19040 1.20492 1.25267 1.25922 1.30443 1.31612 1.35779 1.39446 1.40834 1.44091 1.46215 1.48027 1.49411 1.55424 5.14037 5.15368 5.27633 7.48664 22.32889 22.36073 22.44009 22.48597 22.48871 22.49609 22.54364 22.56686 22.60543 22.62187 22.63082 22.64678 22.65503 22.72609 22.73855 31.45337 31.48842 31.53126 31.53415 31.54868 31.56772 191.74388 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 39 40 S N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.282166 -0.169372 -0.047300 -0.065398 -0.089591 -0.592576 -0.031314 -0.378461 -0.350860 -0.338178 0.164720 0.081208 -0.241019 -0.692812 -0.320113 -0.046602 -0.798588 0.222771 -0.292422 -0.180577 -0.356121 -0.175916 0.238373 0.210168 0.228932 0.204231 0.200079 0.194173 0.265312 0.219187 0.213404 0.214993 0.299047 0.294591 0.328294 0.328583 0.271422 0.235985 0.239790 0.229789 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 S N N N N N N C C C C C C C C C C C C C C C 0.282166 -0.169372 -0.047300 -0.065398 -0.089591 0.064302 -0.031314 0.070080 0.082303 0.056074 0.164720 0.081208 0.024293 -0.045228 -0.320113 -0.046602 -0.204950 0.222771 -0.021000 0.055408 -0.116331 0.053873 0.00000 1.65816044e+00 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