Gaussian 09 GINC-KIMIK2025 CBGUSER 000184519 EM64L-G09RevD.01 13-Oct-2017 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 323.2161673999998 0 1 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6811.inp" -scrdir="/scratch/" chk=000184519.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 000184519 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 32 31 19 19 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 31.9720718 30.9737634 18.9984033 18.9984033 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 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 2 8 9 10 20 21 6 8 19 22 19 22 23 24 11 13 12 14 15 25 16 26 17 27 18 28 20 29 21 30 20 31 21 32 33 34 1.9476 1.9003 1.8451 1.8358 1.3319 1.332 1.3689 1.4525 1.4139 1.364 1.3505 1.4031 1.1149 1.117 1.3976 1.3972 1.398 1.399 1.397 1.0936 1.3975 1.0948 1.3997 1.0995 1.3989 1.0989 1.4002 1.0894 1.3993 1.0895 1.3971 1.0901 1.3975 1.0899 1.0849 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 9 6 6 8 5 19 2 2 2 5 5 23 2 2 11 2 2 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 20 12 12 21 13 13 20 14 14 21 5 5 7 3 3 15 4 4 16 6 6 7 2 2 2 2 2 2 5 5 5 6 7 8 8 8 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 8 9 10 9 10 10 8 19 19 22 22 5 23 24 23 24 24 11 13 13 12 14 14 15 25 25 16 26 26 17 27 27 18 28 28 20 29 29 21 30 30 20 31 31 21 32 32 7 33 33 15 17 17 16 18 18 7 34 34 110.0428 113.7676 114.7116 102.5267 108.3786 106.5966 120.2802 109.7258 129.8755 104.6166 105.3784 104.0167 112.4925 110.2332 112.09 111.6593 106.4545 120.3742 118.0981 121.5247 121.8554 116.669 121.4742 119.772 121.9842 118.242 119.6992 122.2584 118.031 119.618 121.9767 118.4038 119.6651 122.0622 118.2712 117.8589 120.9572 121.1826 117.9565 120.7705 121.2661 117.9666 120.6828 121.3491 117.9413 120.6967 121.3586 108.1262 124.6414 127.1982 118.2564 118.4906 123.2529 118.2972 118.4523 123.2505 112.1466 124.9278 122.9255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 9 9 9 10 10 10 1 1 8 8 10 10 1 1 8 8 9 9 8 19 6 6 6 19 19 19 6 6 8 8 5 5 22 22 19 19 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 23 24 5 23 24 5 23 24 11 13 11 13 11 13 12 14 12 14 12 14 22 22 2 23 24 2 23 24 7 33 7 33 7 34 5 33 6 34 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 3 17 3 17 4 18 4 18 3 15 3 15 4 16 4 16 -68.6703 169.804 51.1607 169.9621 48.4364 -70.2069 57.4957 -64.03 177.3268 162.371 -17.0181 -78.8483 101.7627 34.9329 -144.4561 150.868 -28.7011 27.4705 -152.0986 -82.2548 98.1761 -177.2305 -0.8106 -107.335 14.4583 133.8049 77.0578 -161.149 -41.8023 0.7476 178.7505 176.7183 -5.2788 0.6088 -179.285 -0.3465 -178.2838 -0.1636 179.7326 179.7027 -0.7969 -0.9296 178.5708 -179.6412 0.8079 0.9772 -178.5738 179.1933 -2.0556 -1.2582 177.4928 -179.0415 1.4215 1.3877 -178.1493 0.3663 179.9529 -179.1527 0.4339 0.4621 179.5106 -178.3414 0.7071 -0.4606 179.9847 179.1064 -0.4483 -0.7133 179.951 178.8412 -0.4945 -179.9177 0.1337 0.4967 -179.4518 -179.8214 0.1874 1.135 -178.8561 179.9655 -0.0861 -0.4829 179.4655 179.9481 -0.0607 -0.7207 179.2704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68392 LenC2= 11680 LenP2D= 36291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.94D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00353 0.00710 0.00943 0.01292 0.01510 0.01600 0.01834 0.01951 0.02080 0.02099 0.02102 0.02105 0.02107 0.02108 0.02110 0.02112 0.02113 0.02114 0.02117 0.02118 0.02122 0.02125 0.02148 0.02160 0.04854 0.05463 0.05803 0.06479 0.06973 0.07740 0.07903 0.09372 0.13128 0.15175 0.15644 0.15945 0.15992 0.15997 0.15999 0.16000 0.16002 0.16010 0.16042 0.17493 0.18079 0.19799 0.20260 0.21822 0.22014 0.22340 0.22966 0.23038 0.23088 0.23567 0.23889 0.24467 0.24992 0.25000 0.25011 0.25271 0.27415 0.28444 0.31963 0.32274 0.32528 0.33759 0.33848 0.34360 0.34484 0.34805 0.34840 0.34872 0.34914 0.35497 0.35955 0.39193 0.40104 0.41812 0.41848 0.42014 0.42167 0.44231 0.45664 0.45820 0.45866 0.45903 0.45983 0.46048 0.46099 0.48188 0.49230 0.51180 0.53046 0.58971 0.59065 RFO step: Lambda=-1.33431935D-07. 1 2 0.00070569 0.00000034 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.97451 3.63279 3.54103 3.52466 2.65547 2.65536 2.66272 2.73815 2.61520 2.57243 2.55829 2.63230 2.07918 2.08355 2.67733 2.67182 2.67771 2.67630 2.66719 2.07052 2.66824 2.06798 2.66768 2.07252 2.66471 2.07103 2.65877 2.06642 2.65583 2.06617 2.65667 2.06651 2.65802 2.06624 2.05348 2.05337 1.94024 1.97099 2.00373 1.77878 1.87436 1.87986 2.08878 1.91757 2.27665 1.77522 1.80498 1.98965 1.91320 1.81246 1.89451 1.94143 1.91079 2.11365 2.06569 2.10381 2.13202 2.04789 2.10327 2.09447 2.11106 2.07733 2.09167 2.12011 2.07021 2.09570 2.07607 2.11126 2.09665 2.08556 2.10075 2.06167 2.12501 2.09648 2.06501 2.12024 2.09782 2.06184 2.12386 2.09747 2.06140 2.12373 2.09801 1.91813 2.15257 2.21211 2.06533 2.06901 2.14883 2.06733 2.06772 2.14806 2.00885 2.12175 2.15257 -1.21178 2.94397 0.90362 2.96693 0.83949 -1.20086 0.99347 -1.13397 3.10887 2.93587 -0.21334 -1.26445 1.86953 0.70490 -2.44431 2.59603 -0.54625 0.42889 -2.71340 -1.47521 1.66569 3.12985 0.00681 -1.89306 0.24465 2.34803 1.22561 -2.91987 -0.81650 -0.00808 3.10568 -3.12849 -0.01473 -0.00355 3.13307 0.00546 -3.10712 -0.00106 -3.13758 3.12606 -0.04296 -0.00775 3.10642 -3.12556 0.03461 0.00846 -3.11456 3.12110 -0.07365 -0.01978 3.06866 -3.11602 0.04860 0.02489 -3.09368 0.00020 3.13434 -3.11449 0.01964 -0.00004 3.12514 -3.08998 0.03520 -0.00159 -3.13774 3.12105 -0.01510 -0.00987 3.14146 3.10849 -0.02336 3.14097 0.00690 0.00671 -3.12736 -3.13910 0.01542 0.01869 -3.10998 -3.14027 -0.00621 -0.00403 3.13002 -3.13912 -0.01045 -0.00711 3.12155 -0.00001 -0.00001 0.00003 0.00002 0.00010 0.00011 0.00001 0.00003 0.00003 0.00002 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00006 0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00008 0.00005 0.00008 0.00003 0.00001 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 0.00007 -0.00001 0.00001 -0.00004 0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00045 0.00007 0.00026 -0.00008 -0.00051 -0.00026 -0.00011 0.00017 -0.00006 -0.00015 0.00001 0.00019 -0.00052 0.00026 -0.00003 0.00002 0.00007 0.00012 -0.00008 -0.00003 -0.00004 -0.00002 0.00006 -0.00001 -0.00007 0.00008 -0.00007 0.00004 0.00003 0.00003 -0.00008 0.00005 0.00000 -0.00007 0.00007 0.00003 0.00001 -0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00001 -0.00011 -0.00006 0.00017 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00007 -0.00014 0.00007 0.00038 0.00067 0.00069 0.00013 0.00042 0.00044 0.00064 0.00093 0.00095 0.00085 0.00073 0.00137 0.00124 0.00067 0.00055 0.00035 0.00040 -0.00001 0.00004 0.00042 0.00047 0.00035 0.00014 -0.00100 -0.00156 -0.00148 -0.00074 -0.00130 -0.00123 0.00000 -0.00003 -0.00024 -0.00027 -0.00024 0.00035 -0.00014 -0.00010 0.00025 -0.00036 0.00017 0.00002 0.00029 0.00014 -0.00020 -0.00011 -0.00032 -0.00023 0.00001 -0.00004 -0.00004 -0.00009 0.00011 -0.00007 0.00016 -0.00002 -0.00013 -0.00012 0.00002 0.00003 -0.00007 -0.00002 -0.00002 0.00003 0.00017 0.00015 0.00009 0.00007 -0.00015 0.00001 0.00002 0.00019 -0.00006 -0.00001 -0.00006 -0.00002 -0.00007 0.00007 -0.00013 0.00002 0.00003 -0.00001 0.00006 0.00001 0.00019 0.00004 0.00002 -0.00012 3.97459 3.63268 3.54118 3.52486 2.65570 2.65560 2.66276 2.73828 2.61523 2.57247 2.55832 2.63237 2.07924 2.08363 2.67736 2.67183 2.67769 2.67626 2.66714 2.07048 2.66821 2.06805 2.66768 2.07253 2.66467 2.07108 2.65872 2.06642 2.65582 2.06617 2.65663 2.06650 2.65802 2.06622 2.05355 2.05336 1.94069 1.97106 2.00398 1.77870 1.87384 1.87961 2.08868 1.91774 2.27659 1.77507 1.80499 1.98984 1.91268 1.81273 1.89448 1.94145 1.91086 2.11377 2.06561 2.10378 2.13198 2.04787 2.10333 2.09446 2.11099 2.07741 2.09160 2.12015 2.07025 2.09573 2.07599 2.11131 2.09665 2.08549 2.10081 2.06171 2.12502 2.09643 2.06505 2.12020 2.09782 2.06181 2.12390 2.09746 2.06137 2.12375 2.09802 1.91802 2.15250 2.21228 2.06528 2.06904 2.14884 2.06731 2.06774 2.14807 2.00892 2.12161 2.15264 -1.21140 2.94464 0.90431 2.96706 0.83991 -1.20042 0.99411 -1.13304 3.10982 2.93672 -0.21261 -1.26308 1.87077 0.70557 -2.44376 2.59638 -0.54585 0.42887 -2.71336 -1.47479 1.66616 3.13020 0.00695 -1.89406 0.24309 2.34654 1.22486 -2.92117 -0.81772 -0.00808 3.10565 -3.12873 -0.01500 -0.00379 3.13342 0.00532 -3.10722 -0.00081 -3.13794 3.12623 -0.04294 -0.00745 3.10656 -3.12575 0.03450 0.00815 -3.11479 3.12112 -0.07369 -0.01982 3.06857 -3.11592 0.04853 0.02505 -3.09370 0.00007 3.13421 -3.11447 0.01967 -0.00011 3.12512 -3.09001 0.03522 -0.00142 -3.13759 3.12113 -0.01503 -0.01002 3.14147 3.10852 -0.02318 3.14092 0.00689 0.00665 -3.12737 -3.13917 0.01549 0.01857 -3.10996 -3.14023 -0.00622 -0.00398 3.13003 -3.13894 -0.01041 -0.00709 3.12143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.003462 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.994323e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 2 8 9 10 20 21 6 8 19 22 19 22 23 24 11 13 12 14 15 25 16 26 17 27 18 28 20 29 21 30 20 31 21 32 33 34 2.1032 1.9224 1.8738 1.8652 1.4052 1.4052 1.4091 1.449 1.3839 1.3613 1.3538 1.393 1.1003 1.1026 1.4168 1.4139 1.417 1.4162 1.4114 1.0957 1.412 1.0943 1.4117 1.0967 1.4101 1.0959 1.407 1.0935 1.4054 1.0934 1.4059 1.0936 1.4066 1.0934 1.0867 1.0866 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 8 8 9 6 6 8 5 19 2 2 2 5 5 23 2 2 11 2 2 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 20 12 12 21 13 13 20 14 14 21 5 5 7 3 3 15 4 4 16 6 6 7 2 2 2 2 2 2 5 5 5 6 7 8 8 8 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 8 9 10 9 10 10 8 19 19 22 22 5 23 24 23 24 24 11 13 13 12 14 14 15 25 25 16 26 26 17 27 27 18 28 28 20 29 29 21 30 30 20 31 31 21 32 32 7 33 33 15 17 17 16 18 18 7 34 34 111.1675 112.9294 114.8051 101.9168 107.3928 107.7081 119.6785 109.8686 130.4423 101.7125 103.4178 113.9987 109.6182 103.8465 108.5475 111.2356 109.4803 121.1035 118.3555 120.5396 122.156 117.3353 120.5087 120.0044 120.955 119.0223 119.844 121.4733 118.6145 120.0749 118.9499 120.9664 120.1292 119.4937 120.3639 118.1252 121.7541 120.1193 118.3164 121.4808 120.1961 118.1345 121.6885 120.1763 118.1097 121.6807 120.2072 109.9008 123.333 126.7445 118.3346 118.5454 123.1187 118.4494 118.4719 123.0747 115.0985 121.5675 123.3334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 9 9 9 10 10 10 1 1 8 8 10 10 1 1 8 8 9 9 8 19 6 6 6 19 19 19 6 6 8 8 5 5 22 22 19 19 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 23 24 5 23 24 5 23 24 11 13 11 13 11 13 12 14 12 14 12 14 22 22 2 23 24 2 23 24 7 33 7 33 7 34 5 33 6 34 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 3 17 3 17 4 18 4 18 3 15 3 15 4 16 4 -69.4299 168.677 51.7736 169.9924 48.0993 -68.8041 56.9216 -64.9715 178.1251 168.213 -12.2235 -72.4474 107.1161 40.3879 -140.0486 148.7418 -31.2978 24.5733 -155.4663 -84.5234 95.437 179.3273 0.3904 -108.4641 14.0175 134.532 70.2221 -167.2963 -46.7819 -0.4632 177.9426 -179.2495 -0.8437 -0.2035 179.5116 0.3126 -178.0251 -0.0607 -179.7701 179.11 -2.4614 -0.444 177.9846 -179.0811 1.983 0.4849 -178.451 178.8261 -4.2198 -1.1331 175.821 -178.5349 2.7843 1.4262 -177.2546 0.0116 179.5842 -178.4473 1.1253 -0.0022 179.0574 -177.043 2.0166 -0.0912 -179.7791 178.8229 -0.8651 -0.5655 179.9922 178.1036 -1.3386 179.9645 0.3955 0.3846 -179.1844 -179.857 0.8835 1.0709 -178.1886 -179.924 -0.3559 -0.2312 179.3369 -179.8584 -0.599 -0.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.2161673999998 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.947571 0.000000 6.921922 5.922153 0.000000 6.920004 5.912719 9.518014 0.000000 3.461466 2.656667 8.000444 6.532664 0.000000 4.641421 3.587613 8.700417 6.043249 1.368882 0.000000 4.565484 4.484317 10.169478 7.095591 2.238542 2.296119 0.000000 3.152953 1.900326 6.601169 6.805242 1.452450 2.447141 3.659652 0.000000 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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 0.74106 1.22733 0.97759 1.00928 1.06011 0.93266 1.80465 1.79965 1.79277 0.21045 0.21139 0.21245 0.77105 0.70796 0.62420 0.86229 0.73803 0.50462 0.74222 1.22731 0.95434 1.02534 0.95294 0.72745 1.83179 1.83183 1.83224 0.16465 0.16412 0.16321 0.59446 0.60078 0.61596 0.47992 0.44503 0.43751 1.13092 0.86136 1.02459 0.90463 1.14120 1.40695 1.40009 0.31877 0.48645 0.48675 1.13092 0.86136 1.02466 0.90463 1.33482 1.17739 1.43578 0.45577 0.34687 0.48965 1.15932 0.83095 0.84596 0.66001 0.96978 1.04774 1.03228 0.05715 0.25013 0.22496 1.16000 0.83011 0.90600 0.81200 0.91776 0.96559 0.96096 0.00400 0.25686 0.24697 1.15989 0.83029 0.89740 0.76026 1.05904 0.91634 0.91628 0.19970 0.20407 0.17334 1.17427 0.81423 0.71742 0.77232 0.76901 0.95166 0.93594 0.04690 0.25488 0.16008 1.17431 0.81397 0.73197 0.57128 0.89309 0.87845 0.86254 -0.05699 0.02011 0.04242 1.17429 0.81399 0.73339 0.56361 0.84362 0.86566 0.93225 0.16330 -0.00227 -0.12575 1.17436 0.81399 0.75481 0.52904 0.93440 0.85992 0.83173 0.03696 0.12917 0.16348 1.17437 0.81399 0.75768 0.52052 0.78583 0.89208 0.94560 0.17954 -0.01168 0.15358 1.17439 0.81401 0.75594 0.53923 0.91167 0.86383 0.83804 -0.02781 0.21805 0.20335 1.17439 0.81400 0.75718 0.53073 0.77593 0.88602 0.95140 0.17713 0.04205 0.14415 1.17432 0.81411 0.75014 0.54053 0.91805 0.87419 0.85299 0.06594 0.20396 0.21122 1.17431 0.81411 0.74922 0.54994 0.82020 0.90034 0.92786 0.22604 0.14038 0.13605 1.17432 0.81412 0.75140 0.53684 0.94148 0.85955 0.84241 0.11938 0.16368 0.18207 1.17432 0.81411 0.75114 0.54131 0.81427 0.89992 0.93041 0.21522 0.11155 0.13182 1.17446 0.81429 0.78746 0.41259 0.83306 0.85181 0.87264 0.07961 0.16119 0.13918 1.17446 0.81396 0.78811 0.27203 0.72113 0.91052 0.88968 0.00945 0.02072 0.05202 1.17446 0.81395 0.78836 0.27301 0.80199 0.73171 0.98706 0.14601 0.04881 -0.11671 1.17444 0.81428 0.78844 0.45481 0.90330 0.83099 0.83794 0.10136 0.18734 0.18054 0.49850 0.21786 0.49741 0.20101 0.51663 0.22098 0.51407 0.20642 0.50596 0.20518 0.50694 0.20612 0.51110 0.22244 0.51109 0.21900 0.51047 0.22259 0.51033 0.22230 0.50426 0.19136 0.51168 0.22232 3.1911 1.2655 2.4493 4.2171 -159.1431 -144.4507 -139.0096 -10.5113 -2.9167 -2.0701 -11.6086 3.0838 8.5249 -10.5113 -2.9167 -2.0701 10.7503 49.1201 58.5039 57.2280 50.7342 20.9617 0.9823 57.3466 28.2556 12.4996 -6534.1001 -3296.7261 -1234.2782 -245.3914 -135.4678 53.1065 78.9245 126.9145 14.1073 -1662.4817 -1128.0848 -679.7876 81.1454 32.7613 -20.1088 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 0 323.2161673999998 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.103219 0.000000 7.125203 6.061750 0.000000 7.162459 6.052685 9.811724 0.000000 3.804618 2.839167 8.154967 6.815657 0.000000 5.050500 3.810628 8.832682 6.430325 1.409052 0.000000 4.963762 4.690723 10.360299 7.443392 2.241293 2.324221 0.000000 3.322509 1.922387 6.720534 6.928361 1.448966 2.471178 3.660316 0.000000 3.317477 1.873835 4.188391 6.843058 4.277369 5.122673 6.369218 2.948641 0.000000 3.345732 1.865170 6.891773 4.188929 3.430548 3.813723 4.906462 3.052546 3.019315 0.000000 4.642818 2.874266 3.696196 6.617929 4.851687 5.367607 7.020621 3.556599 1.416782 3.378368 0.000000 4.611027 2.880965 7.348238 3.698036 3.476774 3.317999 4.886455 3.317095 3.793191 1.416984 3.686768 0.000000 3.451198 2.833167 3.697414 8.029163 5.231709 6.259646 7.238064 3.888539 1.413864 4.217014 2.458049 5.153825 0.000000 3.559283 2.812567 7.468420 3.695602 4.593701 5.007391 5.717150 4.323922 3.835992 1.416235 4.284716 2.459905 4.786574 0.000000 5.749864 4.188260 2.414723 7.647681 6.152478 6.656583 8.358212 4.797111 2.449348 4.734057 1.411417 4.998650 2.841035 5.501468 0.000000 5.732554 4.188911 8.277496 2.414782 4.672353 4.252950 5.699596 4.700979 5.017318 2.448023 4.751492 1.411974 6.354435 2.838725 5.934437 0.000000 4.833142 4.160253 2.416417 8.904826 6.458198 7.399059 8.542813 5.049583 2.447914 5.368916 2.841234 6.167710 1.411677 5.903723 2.473336 7.289449 0.000000 4.923025 4.142021 8.380280 2.416058 5.560167 5.679267 6.433654 5.462409 5.047596 2.449273 5.228274 2.843560 6.056169 1.410102 6.361855 2.472083 7.062749 0.000000 3.772789 3.567852 9.187731 7.398640 1.383905 2.286064 1.353788 2.572199 5.206888 4.190794 5.998798 4.449654 5.967318 5.075142 7.305855 5.512230 7.279870 6.034179 0.000000 5.788994 4.656586 1.405214 8.705445 6.813146 7.532479 9.001295 5.386854 2.783178 5.541943 2.417407 6.066647 2.416797 6.172054 1.406961 7.076344 1.405851 7.163226 7.827915 0.000000 5.824916 4.647725 8.719025 1.405157 5.558833 5.332931 6.400590 5.577911 5.502114 2.783774 5.388373 2.418966 6.701055 2.415743 6.518562 1.405407 7.646436 1.406564 6.192381 7.534751 0.000000 5.552886 4.733977 10.107968 6.841321 2.148775 1.361271 1.392952 3.534235 6.258888 4.650683 6.635034 4.240086 7.321189 5.626649 7.956531 4.950263 8.540607 6.188945 2.155978 8.782205 5.868211 0.000000 4.268171 2.515243 6.376570 6.863241 2.079493 2.518321 4.280526 1.100257 3.012177 3.286335 3.161490 3.166768 4.110513 4.676081 4.324406 4.507460 5.063920 5.675705 3.407764 5.114077 5.569290 3.806582 0.000000 3.327409 2.434286 6.574800 7.969520 2.114820 3.286575 4.087957 1.102569 3.116016 3.956167 3.905296 4.379352 3.684325 5.125214 4.962829 5.776624 4.789594 6.363696 2.867709 5.297979 6.598895 4.199713 1.798701 0.000000 5.022843 3.022840 4.576952 5.851910 4.586592 4.829223 6.686613 3.487927 2.191962 2.999369 1.095674 2.911763 3.454881 4.028096 2.166362 3.879742 3.936605 4.776325 5.827327 3.409805 4.677094 6.116832 2.903444 4.098101 0.000000 4.947610 3.051469 7.271616 4.572217 3.000408 2.631033 4.586369 2.843712 3.841694 2.196493 3.606587 1.094327 5.235022 3.458471 4.888255 2.161300 6.195524 3.936718 4.177307 6.015305 3.406125 3.753402 2.423606 3.917514 2.755177 0.000000 2.811703 2.917625 4.599035 8.399043 5.240347 6.425638 7.049219 4.034536 2.168633 4.476055 3.442609 5.583963 1.096728 4.903764 3.937332 6.803723 2.188351 6.252644 5.732576 3.422919 7.049395 7.340607 4.518384 3.684984 4.350011 5.728643 0.000000 3.004176 2.899450 7.444870 4.590614 4.984458 5.638158 6.053182 4.636177 3.873440 2.176031 4.595973 3.447207 4.528703 1.095944 5.729605 3.934137 5.676108 2.179873 5.283065 6.160791 3.417401 6.192662 5.158930 5.254359 4.589291 4.359227 4.444078 0.000000 6.756660 5.067764 2.638728 7.799198 6.821464 7.141309 9.019468 5.532111 3.452034 5.359541 2.193703 5.382609 3.934170 6.132463 1.093501 6.153103 3.453600 6.817694 8.055526 2.172404 6.794741 8.475181 4.894071 5.779757 2.518692 5.211276 5.030535 6.483493 0.000000 6.711627 5.071614 8.847378 2.640821 5.151640 4.449476 6.058584 5.283878 5.812401 3.449299 5.368647 2.191237 7.193065 3.931607 6.468133 1.093369 8.056195 3.452995 6.044182 7.710433 2.171717 5.106137 4.926800 6.377038 4.379616 2.507413 7.710944 5.026862 6.534687 0.000000 5.349900 5.026315 2.642883 9.866390 7.298907 8.323734 9.316379 5.911691 3.449786 6.322564 3.934466 7.202163 2.193296 6.757134 3.454239 8.324541 1.093553 7.937004 8.012511 2.172057 8.614167 9.418395 6.009663 5.515507 5.029689 7.250502 2.550485 6.400675 4.339792 9.119682 0.000000 5.470623 5.003760 9.008840 2.642567 6.521856 6.687146 7.241341 6.443835 5.855109 3.451068 6.092490 3.936629 6.722844 2.191668 7.139830 3.453025 7.688714 1.093408 6.869196 7.844034 2.172909 7.097537 6.720206 7.293650 5.723169 5.029425 6.840933 2.538473 7.598221 4.339584 8.486699 0.000000 3.212852 3.595084 9.153054 7.954019 2.179159 3.322080 2.184887 2.927474 5.206828 4.518022 6.206486 5.067506 5.732529 5.242157 7.463925 6.179375 7.072245 6.327095 1.086656 7.800695 6.705710 3.219891 3.934936 2.913206 6.214349 4.921944 5.308753 5.222781 8.315057 6.832066 7.689272 7.070850 0.000000 6.579693 5.701289 10.961102 6.966667 3.197908 2.140660 2.187338 4.527246 7.187292 5.389712 7.439415 4.772390 8.311770 6.305912 8.744545 5.232443 9.502265 6.671559 3.202881 9.657200 6.170401 1.086595 4.652399 5.226304 6.813626 4.272212 8.379649 6.960228 9.173947 5.185721 10.410995 7.553559 4.236814 0.000000 0.2763556 0.1658466 0.1291906 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= 246 246 246 246 246 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 13530 NPrTT= 68392 LenC2= 11558 LenP2D= 35722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.40D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 245 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1680.34209543276 -1680.37645379581 -0.034358363048 -1680.57646235410 -0.200008558297 -1680.56333095946 0.013131394640 -1680.65306377269 -0.089732813231 -1680.66041760161 -0.007353828914 -1680.66151146823 -0.001093866626 -1680.66168428675 -0.000172818514 -1680.66169367408 -0.000009387328 -1680.66163876943 0.000054904647 -1680.66163871903 0.000000050398 -1680.66163933409 -0.000000615061 -1680.66163972811 -0.000000394018 -1680.66163975866 -0.000000030546 -1680.66163976175 -0.000000003095 -1680.66163976203 -0.000000000278 -1680.66163976208 -0.000000000047 -1680.66163976209 -0.000000000016 -1680.66163976 18 1.675232510249e+03 -8.022123172934e+03 2.633571762753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25549201e+00 4.97883157e-01 9.63633370e-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 16 15 9 9 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 -0.010448551 -0.038039354 -0.062370890 0.023647463 0.022796397 0.046721800 0.057435444 0.010031136 0.009962304 -0.026855651 0.052175676 -0.000888121 -0.007324131 -0.028356474 -0.002610986 -0.013327212 0.017359269 0.020648022 -0.006528584 -0.000684477 -0.000952923 -0.000271399 -0.000075611 0.006585032 -0.011449122 -0.001831462 -0.004993178 0.002686413 -0.011847307 0.001283543 -0.001729753 0.007526786 0.008748896 0.001516766 0.001161519 0.013296767 0.006020009 -0.010535648 -0.007572491 0.000354313 0.002580155 -0.013864320 0.000605801 0.002790377 0.002265017 -0.000926622 0.000542248 0.003313519 0.000462296 -0.003265026 -0.003093654 0.000559933 -0.001208166 -0.004410241 0.000051163 0.012263026 0.013754906 -0.036372291 -0.005531276 -0.005185532 0.017353659 -0.032682852 0.002162848 0.017214052 -0.013612717 -0.016265945 -0.008240850 -0.000188761 -0.007946792 -0.002789822 0.009401089 -0.007091043 -0.002010605 -0.000274249 -0.001167206 -0.000238024 -0.001429727 -0.001966482 -0.004499272 0.003439753 0.002031200 0.000609346 -0.003124917 0.004402894 0.003239523 0.001430540 0.001222014 -0.001665474 0.002901695 0.000823418 0.003582535 0.000151447 0.000283060 -0.001387768 0.003102162 -0.000669286 0.001050877 0.000342799 0.000439591 -0.000324462 0.002691950 0.003104259 0.062370890 0.014973337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1680.69114903272 -1680.69116125659 -0.000012223869 -1680.69116096923 0.000000287360 -1680.69116139570 -0.000000426475 -1680.69116144087 -0.000000045170 -1680.69116144987 -0.000000009000 -1680.69116145006 -0.000000000187 -1680.69116145017 -0.000000000104 -1680.69116145009 0.000000000080 -1680.69116145 9 1.674160536467e+03 -7.920021207547e+03 2.582981777535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.049683 -76.450125 -24.295687 -24.292487 -14.106954 -14.049190 -14.011622 -10.019117 -10.015736 -9.988225 -9.978648 -9.959744 -9.956763 -9.955562 -9.954002 -9.948834 -9.947503 -9.946666 -9.945209 -9.945121 -9.942802 -9.942002 -7.649986 -6.425968 -5.676763 -5.662575 -5.662221 -4.642185 -4.641399 -4.641085 -1.125243 -1.122021 -1.009148 -0.851729 -0.823620 -0.817242 -0.793573 -0.748178 -0.720934 -0.717523 -0.709998 -0.693163 -0.657791 -0.600885 -0.593341 -0.587975 -0.584307 -0.575150 -0.561284 -0.535328 -0.512103 -0.507358 -0.496372 -0.466728 -0.462667 -0.459722 -0.449856 -0.443349 -0.431568 -0.424835 -0.421198 -0.416211 -0.414560 -0.412836 -0.411065 -0.403312 -0.391790 -0.373820 -0.367948 -0.363119 -0.354494 -0.345491 -0.340494 -0.330267 -0.326115 -0.321878 -0.290873 -0.273804 -0.267942 -0.263912 -0.258673 -0.252321 -0.249496 -0.232788 -0.203373 -0.202544 -0.087431 -0.080799 -0.075991 -0.073271 -0.061585 -0.037230 -0.012029 0.003632 0.015253 0.017855 0.031199 0.035143 0.055180 0.065057 0.070990 0.085037 0.093296 0.097284 0.103287 0.109381 0.116308 0.123322 0.127660 0.129600 0.138161 0.141530 0.153426 0.165441 0.172588 0.176507 0.184921 0.187599 0.192390 0.201700 0.208899 0.222211 0.235619 0.243402 0.255748 0.263055 0.266901 0.272909 0.275201 0.277878 0.281739 0.284736 0.295144 0.301670 0.311261 0.315431 0.319823 0.325459 0.331346 0.332934 0.340155 0.344758 0.349094 0.352184 0.357673 0.361600 0.368582 0.373312 0.384800 0.385468 0.385763 0.390255 0.393967 0.401698 0.412533 0.414885 0.423072 0.430787 0.436096 0.450915 0.459805 0.470343 0.474422 0.486528 0.492289 0.501436 0.512063 0.521987 0.532838 0.548096 0.570942 0.577319 0.585193 0.589196 0.593867 0.601193 0.602617 0.615931 0.623662 0.629139 0.642100 0.658210 0.675021 0.694547 0.696412 0.713265 0.723274 0.737203 0.746709 0.773150 0.795286 0.818097 0.830416 0.856819 0.871071 0.871913 0.877438 0.879561 0.890233 0.897491 0.902579 0.916986 0.942744 0.950979 0.954526 0.963900 0.975223 0.991586 1.006406 1.016791 1.038730 1.060697 1.079953 1.091463 1.123079 1.146300 1.166398 1.178314 1.193757 1.214977 1.236706 1.278891 1.324528 1.340228 1.373526 1.419023 1.435830 1.491988 1.906768 1.914670 4.755796 4.781457 4.836646 5.170001 5.184753 5.235473 6.456807 7.337422 22.250994 22.262929 22.412026 22.454553 22.474308 22.482643 22.514488 22.530683 22.534701 22.595574 22.606600 22.648220 22.653278 22.734777 22.745352 31.381294 31.449891 31.473042 52.968337 52.972323 166.871943 191.541243 121.096424 106.131487 37.167795 37.167792 22.045449 22.048400 22.047491 15.957704 15.957643 15.956115 15.955189 15.954489 15.954594 15.954653 15.954982 15.954805 15.954465 15.954951 15.954929 15.954557 15.954311 15.954505 18.393444 15.600203 17.448880 17.469779 17.470258 14.663603 14.667621 14.667866 3.667477 3.667697 1.867837 1.980857 1.563445 1.561151 2.044829 1.802902 1.622590 1.625849 1.842185 1.822131 2.034721 1.627298 1.513961 1.939870 1.680629 1.832236 1.735400 1.625561 1.480147 1.783285 1.941434 1.614181 1.520629 1.740712 1.496774 1.365494 1.388963 1.481182 1.547264 1.246302 2.055342 1.255478 2.050679 1.570174 1.433209 1.672455 2.027254 1.973346 1.679035 1.615410 1.688970 2.393934 2.331310 1.965699 2.007930 1.668800 1.151509 1.226841 1.586700 1.578814 1.662042 1.956092 1.722091 1.727779 1.634464 1.505241 1.511926 1.517451 2.059757 2.461775 1.910241 1.806736 1.961522 2.133711 2.516485 2.565944 1.690890 1.811805 1.908872 1.862861 1.581725 1.403575 1.589428 1.594772 1.415064 1.326762 1.356713 1.414823 1.354313 1.500134 1.421247 1.285690 1.339394 1.521013 1.399515 1.156845 1.157892 1.503302 1.456218 1.323238 1.270949 1.757680 1.675030 1.481347 1.509093 1.617661 1.331449 1.360817 1.351801 1.469229 1.402207 1.425401 1.508382 1.864610 1.842952 1.578959 1.881385 1.718148 1.804342 1.879452 1.840209 2.074948 1.728154 2.188708 2.118882 2.295002 2.177598 1.897104 1.752094 1.988882 1.974086 1.963903 1.811585 2.050181 1.847334 1.936850 2.166299 2.214908 2.438008 2.413204 2.572405 2.384929 2.068623 2.323468 2.156163 2.543357 2.068319 2.279962 2.669845 2.441449 3.051021 2.640052 2.366437 2.489270 2.270235 2.305273 2.210326 2.250320 2.473643 2.302340 2.285632 2.673007 2.509084 2.373684 2.429519 2.545445 2.575499 2.514583 2.466567 2.659353 2.513882 2.567859 3.287957 2.982762 3.224314 2.923533 2.822435 2.918849 2.996915 2.895496 2.899321 3.012058 3.033972 3.111905 2.990245 2.927063 3.013370 2.957958 3.021067 2.995555 3.246344 3.148537 2.808034 2.729391 2.761519 2.712385 2.690552 2.942924 3.047684 3.238851 2.812432 3.030306 3.711610 3.497267 3.017874 3.012757 6.424783 6.413196 11.717112 11.503404 11.616254 13.845050 13.840454 13.632005 25.600359 29.588712 57.406593 57.404777 57.398760 57.401708 57.403856 57.404956 57.396996 57.407257 57.407719 57.396413 57.395286 57.396098 57.396758 57.383446 57.383344 80.091454 80.054676 80.069754 135.435041 135.434890 431.684449 495.030856 1.674160536467D+03 PT3927.200S 2017-10-13T22:19:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P F F 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 -0.187532 0.208901 -0.161696 -0.161840 -0.078273 -0.060251 -0.116597 -0.596715 0.068832 0.037904 -0.227862 -0.211491 -0.290694 -0.252983 -0.405440 -0.438458 -0.385249 -0.384072 -0.126287 0.347926 0.351343 -0.273444 0.283639 0.301577 0.262387 0.279512 0.288860 0.286941 0.266456 0.269915 0.266934 0.267368 0.304388 0.266000 0.00000 -14.04919 -14.01162 -10.01912 -10.01574 -9.98822 -9.97865 -9.95974 -9.95676 -9.95556 -9.95400 -9.94883 -9.94750 -9.94667 -9.94521 -9.94512 -9.94280 -9.94200 -7.64999 -6.42597 -5.67676 -5.66257 -5.66222 -4.64219 -4.64140 -4.64109 -1.12524 -1.12202 -1.00915 -0.85173 -0.82362 -0.81724 -0.79357 -0.74818 -0.72093 -0.71752 -0.71000 -0.69316 -0.65779 -0.60088 -0.59334 -0.58797 -0.58431 -0.57515 -0.56128 -0.53533 -0.51210 -0.50736 -0.49637 -0.46673 -0.46267 -0.45972 -0.44986 -0.44335 -0.43157 -0.42483 -0.42120 -0.41621 -0.41456 -0.41284 -0.41106 -0.40331 -0.39179 -0.37382 -0.36795 -0.36312 -0.35449 -0.34549 -0.34049 -0.33027 -0.32611 -0.32188 -0.29087 -0.27380 -0.26794 -0.26391 -0.25867 -0.25232 -0.24950 -0.23279 -0.20337 -0.20254 -0.08743 -0.08080 -0.07599 -0.07327 -0.06158 -0.03723 -0.01203 0.00363 0.01525 0.01786 0.03120 0.03514 0.05518 0.06506 0.07099 0.08504 0.09330 0.09728 0.10329 0.10938 0.11631 0.12332 0.12766 0.12960 0.13816 0.14153 0.15343 0.16544 0.17259 0.17651 0.18492 0.18760 0.19239 0.20170 0.20890 0.22221 0.23562 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32 H 1S 2S 33 H 1S 2S 34 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 1 S 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74111 1.22726 0.97857 1.00929 1.06906 0.91196 1.80507 1.79879 1.78956 0.21106 0.21221 0.21360 0.76686 0.68520 0.56869 0.92791 0.77949 0.52237 0.74225 1.22727 0.95517 1.02540 0.94608 0.77705 1.83068 1.83062 1.83090 0.16515 0.16495 0.16435 0.57665 0.57522 0.58052 0.41324 0.44780 0.51327 1.13099 0.86132 1.02686 0.91635 1.11401 1.40309 1.39829 0.34992 0.49886 0.49494 1.13099 0.86132 1.02683 0.91635 1.33242 1.15393 1.42910 0.47223 0.37401 0.49812 1.15932 0.83096 0.84643 0.65895 0.97767 1.05266 1.01705 0.06568 0.25907 0.19995 1.16012 0.83000 0.91402 0.82598 0.91891 0.96034 0.93134 0.03272 0.27189 0.22396 1.15991 0.83024 0.90071 0.76324 1.05779 0.92027 0.90945 0.20866 0.22381 0.13243 1.17427 0.81425 0.71834 0.77595 0.78106 0.95137 0.93047 0.05487 0.24760 0.15358 1.17437 0.81402 0.73319 0.58933 0.87266 0.86218 0.86609 -0.03267 0.06324 0.00379 1.17436 0.81404 0.73442 0.58819 0.83264 0.85126 0.92253 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0.20777 0.50369 0.18780 0.51492 0.22764 0.51270 0.20816 0.50483 0.20107 0.50760 0.20511 0.50829 0.22514 0.50840 0.22267 0.50784 0.22496 0.50789 0.22515 0.50466 0.19336 0.51057 0.22511 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 S P F F 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 -0.218049 0.233427 -0.194633 -0.195295 -0.067752 -0.069288 -0.106514 -0.601754 0.053802 0.021084 -0.232194 -0.233746 -0.289838 -0.249324 -0.369430 -0.398194 -0.357521 -0.352692 -0.131802 0.338518 0.340564 -0.269276 0.287469 0.308509 0.257448 0.279144 0.294106 0.287286 0.266570 0.268932 0.267193 0.266958 0.301976 0.264316 0.00000 1.15015915e+00 4.82378011e-01 9.46941739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9234 1.2261 2.4069 3.9803 -161.8465 -148.4398 -140.3230 -9.0335 -3.9130 -1.7728 -11.6434 1.7633 9.8801 -9.0335 -3.9130 -1.7728 -3.0359 46.9393 67.0630 59.8576 48.3663 19.4197 -0.1800 62.6322 28.8505 9.6027 -6884.3363 -3561.8296 -1471.4804 -226.2786 -145.9559 85.7511 144.6209 142.1103 63.1000 -1755.0248 -1169.0997 -747.7878 122.2508 42.3628 -9.2213 0 -1680.6911615 4.996E-9 3.352E-5 -8.6565939,1.3110034,7.3455905,-6.7161658,-2.9092224,-1.3180024 C01 [X(C15H12F2N3P1S1)] 1.1501592 0.482378 0.9469417 @ 0.000010285 0.000013660 -0.000003546 -0.000014668 -0.000085222 -0.000071079 0.000099438 0.000014363 0.000026517 -0.000047993 0.000097937 0.000002823 -0.000070734 0.000003202 0.000019919 0.000030036 0.000054374 0.000020760 -0.000006764 0.000025482 -0.000034930 -0.000006464 0.000012553 -0.000022958 0.000002147 0.000046555 0.000030819 -0.000024842 0.000074051 0.000030097 0.000026176 -0.000003613 0.000022263 0.000014350 -0.000006008 -0.000017044 0.000000333 -0.000005150 0.000013024 -0.000017294 -0.000008300 0.000026940 0.000010534 -0.000015055 -0.000016660 -0.000004708 0.000009985 -0.000017080 0.000017732 0.000005096 0.000003926 0.000011363 0.000016010 -0.000005856 -0.000006156 -0.000037156 -0.000035937 -0.000139791 -0.000029184 -0.000024759 0.000069205 -0.000117191 0.000006608 -0.000013081 -0.000043849 0.000035729 0.000022713 0.000046621 -0.000007724 0.000004729 -0.000026949 0.000025150 0.000003949 -0.000015436 -0.000010204 0.000000452 -0.000012406 0.000018917 -0.000005805 -0.000004350 -0.000000602 0.000011305 -0.000007836 -0.000006628 0.000002682 -0.000006497 -0.000002255 0.000005959 -0.000002033 -0.000001304 -0.000004538 0.000001501 0.000004779 0.000002296 -0.000004953 0.000008116 0.000009864 -0.000004674 -0.000014135 0.000007293 0.000014472 -0.000003686 323.2161673999998 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000184519 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12F2N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.2161673999998 0 1 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7472.inp" -scrdir="/scratch/" chk=000184519-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 000184519 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 32 31 19 19 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 31.9720718 30.9737634 18.9984033 18.9984033 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 0 1 1 1 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 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| 0.000247 0.000064 0.094623 0.029701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.933888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.1877367647 260 600 260 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2161673999998 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.103218 0.000000 7.125202 6.061749 0.000000 7.162459 6.052685 9.811724 0.000000 3.804618 2.839167 8.154966 6.815657 0.000000 5.050500 3.810628 8.832682 6.430325 1.409051 0.000000 4.963763 4.690724 10.360299 7.443392 2.241293 2.324221 0.000000 3.322510 1.922388 6.720534 6.928361 1.448966 2.471178 3.660316 0.000000 3.317476 1.873834 4.188392 6.843058 4.277369 5.122673 6.369218 2.948641 0.000000 3.345732 1.865170 6.891773 4.188929 3.430548 3.813723 4.906462 3.052546 3.019314 0.000000 4.642817 2.874265 3.696196 6.617929 4.851686 5.367607 7.020622 3.556599 1.416782 3.378368 0.000000 4.611026 2.880965 7.348238 3.698036 3.476774 3.317999 4.886455 3.317095 3.793190 1.416984 3.686768 0.000000 3.451197 2.833167 3.697414 8.029163 5.231709 6.259646 7.238065 3.888540 1.413864 4.217014 2.458049 5.153825 0.000000 3.559282 2.812567 7.468420 3.695602 4.593701 5.007391 5.717150 4.323922 3.835991 1.416235 4.284715 2.459904 4.786573 0.000000 5.749864 4.188260 2.414722 7.647681 6.152478 6.656583 8.358212 4.797112 2.449349 4.734057 1.411418 4.998650 2.841035 5.501468 0.000000 5.732554 4.188911 8.277496 2.414782 4.672353 4.252950 5.699597 4.700979 5.017318 2.448023 4.751491 1.411974 6.354435 2.838725 5.934436 0.000000 4.833141 4.160253 2.416416 8.904826 6.458198 7.399059 8.542814 5.049583 2.447915 5.368916 2.841234 6.167710 1.411678 5.903722 2.473336 7.289449 0.000000 4.923025 4.142022 8.380279 2.416058 5.560167 5.679268 6.433655 5.462409 5.047595 2.449273 5.228273 2.843560 6.056169 1.410103 6.361854 2.472083 7.062749 0.000000 3.772789 3.567852 9.187731 7.398640 1.383905 2.286063 1.353789 2.572199 5.206887 4.190794 5.998798 4.449654 5.967318 5.075142 7.305855 5.512231 7.279871 6.034179 0.000000 5.788993 4.656586 1.405214 8.705446 6.813146 7.532478 9.001295 5.386854 2.783179 5.541944 2.417407 6.066646 2.416797 6.172053 1.406961 7.076343 1.405851 7.163225 7.827915 0.000000 5.824916 4.647726 8.719024 1.405157 5.558833 5.332932 6.400591 5.577912 5.502113 2.783774 5.388373 2.418966 6.701054 2.415744 6.518561 1.405407 7.646436 1.406564 6.192381 7.534750 0.000000 5.552886 4.733977 10.107968 6.841321 2.148775 1.361271 1.392952 3.534235 6.258888 4.650683 6.635034 4.240086 7.321189 5.626649 7.956531 4.950263 8.540607 6.188945 2.155978 8.782205 5.868211 0.000000 4.268171 2.515243 6.376569 6.863242 2.079493 2.518321 4.280526 1.100257 3.012177 3.286335 3.161490 3.166769 4.110513 4.676082 4.324406 4.507460 5.063920 5.675705 3.407764 5.114077 5.569291 3.806583 0.000000 3.327409 2.434286 6.574799 7.969520 2.114820 3.286575 4.087958 1.102569 3.116016 3.956167 3.905296 4.379352 3.684325 5.125214 4.962829 5.776624 4.789594 6.363696 2.867709 5.297978 6.598895 4.199713 1.798701 0.000000 5.022843 3.022840 4.576952 5.851910 4.586592 4.829223 6.686613 3.487927 2.191963 2.999369 1.095674 2.911763 3.454881 4.028096 2.166362 3.879741 3.936605 4.776325 5.827327 3.409805 4.677094 6.116832 2.903444 4.098101 0.000000 4.947609 3.051469 7.271615 4.572218 3.000407 2.631033 4.586369 2.843712 3.841694 2.196493 3.606586 1.094327 5.235022 3.458471 4.888255 2.161300 6.195524 3.936718 4.177306 6.015305 3.406125 3.753402 2.423606 3.917514 2.755177 0.000000 2.811702 2.917624 4.599035 8.399043 5.240346 6.425638 7.049219 4.034536 2.168633 4.476056 3.442609 5.583962 1.096729 4.903764 3.937333 6.803723 2.188352 6.252644 5.732576 3.422919 7.049395 7.340607 4.518384 3.684984 4.350012 5.728642 0.000000 3.004175 2.899451 7.444869 4.590614 4.984458 5.638158 6.053182 4.636177 3.873440 2.176031 4.595972 3.447206 4.528703 1.095944 5.729605 3.934137 5.676107 2.179873 5.283065 6.160791 3.417402 6.192662 5.158930 5.254359 4.589291 4.359227 4.444077 0.000000 6.756659 5.067763 2.638728 7.799198 6.821463 7.141309 9.019468 5.532111 3.452034 5.359540 2.193703 5.382608 3.934169 6.132463 1.093500 6.153102 3.453600 6.817693 8.055525 2.172405 6.794740 8.475180 4.894071 5.779756 2.518692 5.211276 5.030535 6.483493 0.000000 6.711626 5.071615 8.847378 2.640821 5.151640 4.449476 6.058584 5.283878 5.812400 3.449298 5.368647 2.191236 7.193064 3.931607 6.468133 1.093368 8.056194 3.452994 6.044182 7.710432 2.171717 5.106136 4.926801 6.377038 4.379616 2.507413 7.710944 5.026862 6.534687 0.000000 5.349900 5.026315 2.642883 9.866390 7.298907 8.323734 9.316380 5.911691 3.449787 6.322564 3.934466 7.202163 2.193296 6.757133 3.454239 8.324540 1.093552 7.937004 8.012511 2.172057 8.614166 9.418396 6.009662 5.515507 5.029689 7.250502 2.550485 6.400674 4.339792 9.119682 0.000000 5.470624 5.003761 9.008840 2.642567 6.521856 6.687147 7.241342 6.443836 5.855109 3.451069 6.092490 3.936629 6.722844 2.191669 7.139830 3.453025 7.688714 1.093409 6.869197 7.844034 2.172910 7.097538 6.720207 7.293650 5.723169 5.029425 6.840934 2.538474 7.598221 4.339584 8.486699 0.000000 3.212853 3.595084 9.153054 7.954020 2.179160 3.322081 2.184888 2.927474 5.206828 4.518022 6.206486 5.067507 5.732529 5.242157 7.463925 6.179376 7.072245 6.327095 1.086657 7.800695 6.705711 3.219892 3.934936 2.913207 6.214349 4.921944 5.308752 5.222782 8.315057 6.832066 7.689272 7.070851 0.000000 6.579693 5.701290 10.961102 6.966668 3.197908 2.140660 2.187338 4.527246 7.187292 5.389712 7.439416 4.772391 8.311770 6.305913 8.744545 5.232444 9.502266 6.671560 3.202881 9.657201 6.170402 1.086594 4.652400 5.226305 6.813627 4.272213 8.379649 6.960229 9.173947 5.185721 10.410995 7.553560 4.236815 0.000000 C15H12F2N3PS 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 0 323.2161673999998 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,22,19,8,20,21,9,10,3,4,7,6,5,2,1/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.2,19.2,21.4,22.1/rA:34S1P4FFNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;s5;;s2s5;s2;s2;s9;s10;s9;s10;s11;s12;s13;s14;s5s7;s3s15s17;s4s16s18;s6s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2763556 0.1658466 0.1291906 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= 13530 NPrTT= 68392 LenC2= 11558 LenP2D= 35722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.40D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1680.37980482094 -1680.39384678173 -0.014041960796 -1680.60447752647 -0.210630744735 -1680.60172739869 0.002750127781 -1680.68511824048 -0.083390841795 -1680.69032802294 -0.005209782456 -1680.69099941158 -0.000671388645 -1680.69111213000 -0.000112718416 -1680.69112217231 -0.000010042317 -1680.69106010680 0.000062065516 -1680.69105986653 0.000000240262 -1680.69106044683 -0.000000580290 -1680.69106073749 -0.000000290665 -1680.69106076255 -0.000000025062 -1680.69106076494 -0.000000002385 -1680.69106076514 -0.000000000201 -1680.69106076524 -0.000000000099 -1680.69106076513 0.000000000111 -1680.69106077 18 1.674161141070e+03 -7.920022383961e+03 2.582982445361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539393. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.35D+02 9.39D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.19D+02 2.20D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.30D-01 7.73D-02. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.68D-04 2.57D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.91D-07 3.54D-05. 18 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.82D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.24D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.316 10.408 195.468 -8.941 -27.922 197.432 441.217 32.310 354.378 -21.778 -102.762 467.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3380.900S 2017-10-13T22:33:36.000+02:00 -88.04963 -76.45011 -24.29569 -24.29248 -14.10695 -14.04919 -14.01162 -10.01912 -10.01573 -9.98823 -9.97865 -9.95974 -9.95677 -9.95555 -9.95401 -9.94883 -9.94751 -9.94667 -9.94520 -9.94513 -9.94279 -9.94200 -7.64994 -6.42596 -5.67672 -5.66253 -5.66218 -4.64218 -4.64139 -4.64108 -1.12525 -1.12202 -1.00915 -0.85173 -0.82362 -0.81724 -0.79357 -0.74818 -0.72094 -0.71752 -0.71000 -0.69317 -0.65778 -0.60088 -0.59334 -0.58797 -0.58431 -0.57515 -0.56129 -0.53532 -0.51210 -0.50736 -0.49637 -0.46673 -0.46267 -0.45972 -0.44985 -0.44335 -0.43157 -0.42484 -0.42120 -0.41621 -0.41456 -0.41284 -0.41106 -0.40331 -0.39179 -0.37382 -0.36795 -0.36312 -0.35449 -0.34549 -0.34049 -0.33027 -0.32611 -0.32187 -0.29087 -0.27380 -0.26795 -0.26392 -0.25867 -0.25232 -0.24950 -0.23279 -0.20334 -0.20251 -0.08744 -0.08080 -0.07600 -0.07327 -0.06159 -0.03722 -0.01202 0.00365 0.01527 0.01786 0.03120 0.03515 0.05518 0.06505 0.07099 0.08504 0.09330 0.09730 0.10329 0.10939 0.11631 0.12332 0.12767 0.12960 0.13816 0.14153 0.15343 0.16545 0.17259 0.17651 0.18493 0.18760 0.19239 0.20173 0.20890 0.22225 0.23568 0.24343 0.25577 0.26305 0.26694 0.27294 0.27520 0.27790 0.28177 0.28474 0.29517 0.30169 0.31126 0.31544 0.31983 0.32546 0.33138 0.33296 0.34017 0.34478 0.34910 0.35217 0.35768 0.36159 0.36858 0.37332 0.38482 0.38549 0.38586 0.39025 0.39399 0.40171 0.41253 0.41487 0.42307 0.43079 0.43609 0.45092 0.45980 0.47031 0.47442 0.48654 0.49231 0.50146 0.51208 0.52201 0.53286 0.54812 0.57093 0.57732 0.58519 0.58918 0.59389 0.60120 0.60263 0.61590 0.62371 0.62918 0.64213 0.65822 0.67501 0.69455 0.69644 0.71329 0.72325 0.73721 0.74671 0.77315 0.79525 0.81810 0.83043 0.85685 0.87107 0.87192 0.87745 0.87956 0.89024 0.89751 0.90257 0.91700 0.94275 0.95099 0.95453 0.96392 0.97525 0.99162 1.00643 1.01675 1.03875 1.06070 1.07998 1.09150 1.12308 1.14632 1.16641 1.17831 1.19376 1.21495 1.23673 1.27889 1.32452 1.34024 1.37359 1.41902 1.43583 1.49196 1.90677 1.91465 4.75582 4.78147 4.83666 5.17005 5.18479 5.23553 6.45682 7.33748 22.25099 22.26293 22.41203 22.45456 22.47431 22.48265 22.51449 22.53068 22.53471 22.59558 22.60660 22.64821 22.65328 22.73478 22.74535 31.38130 31.44989 31.47304 52.96834 52.97232 166.87195 191.54129 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 S P F F 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 -0.218242 0.233844 -0.194625 -0.195285 -0.067744 -0.069315 -0.106552 -0.601735 0.053505 0.021342 -0.232046 -0.234101 -0.289830 -0.249468 -0.369480 -0.398064 -0.357516 -0.352690 -0.131836 0.338495 0.340515 -0.269258 0.287470 0.308492 0.257417 0.279258 0.294093 0.287307 0.266609 0.268906 0.267212 0.266968 0.302014 0.264341 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 P F F N N N C C C C C C C C C C C C C C C -0.218242 0.233844 -0.194625 -0.195285 -0.067744 -0.069315 -0.106552 -0.005773 0.053505 0.021342 0.025372 0.045156 0.004264 0.037839 -0.102871 -0.129157 -0.090304 -0.085722 0.170178 0.338495 0.340515 -0.004917 0.00000 -1.08165294e+00 4.25505416e-01 -1.04957248e+00 2.59315730e+02 1.04075535e+01 1.95467763e+02 -8.94077028e+00 -2.79215688e+01 1.97432101e+02 -11.1364 -6.2234 -0.0010 0.0012 0.0014 6.3838 15.9989 29.7550 34.1293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6512 29.7339 33.9779 37.0780 45.9396 69.6556 89.0401 106.9923 116.7719 143.2568 155.1280 167.0163 219.2331 225.9085 277.1738 318.5346 329.9900 345.5741 374.3605 393.7469 402.9737 407.6288 409.6883 434.9267 509.8726 517.7711 530.4343 602.2640 603.7335 616.9154 624.4339 628.9798 662.5696 682.9122 715.2359 724.9675 732.4967 794.1855 795.5184 818.7371 820.2161 825.1555 841.2447 847.4021 847.9470 860.8245 913.0454 939.6975 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