Gaussian 09 GINC-KIMIK2033 CBGUSER 000281249 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.09856099999985 0 1 AuxInfo=1/0/N:18,19,15,16,13,14,17,11,12,9,8,10,7,5,4,6,2,3,1/E:(3,4)(8,9)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,19.4/rA:42P4OOOO1OO1C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;s4s8;s6s7s8;s2;s3;s9;s4;s11;s12;s6;s14;s17;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24564.inp" -scrdir="/scratch/" chk=000281249.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 000281249 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 31 16 16 16 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 4 6 6 7 8 8 9 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 2 3 5 8 11 12 9 14 10 17 10 9 10 13 15 20 21 16 22 23 24 25 26 18 27 28 29 30 31 32 33 34 19 35 36 37 38 39 40 41 42 1.6547 1.6461 1.4836 1.8349 1.4542 1.4503 1.3548 1.4706 1.3867 1.4601 1.2145 1.3542 1.4461 1.4899 1.5168 1.1063 1.1098 1.5179 1.1096 1.1087 1.1016 1.1031 1.1161 1.5133 1.1088 1.1035 1.0981 1.1052 1.0949 1.1023 1.0964 1.0962 1.5159 1.1051 1.1054 1.0991 1.0994 1.0968 1.1011 1.0953 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 2 2 2 3 3 5 1 1 9 10 1 1 9 4 4 8 6 6 7 2 2 2 15 15 20 3 3 3 16 16 22 9 9 9 24 24 25 4 4 4 18 18 27 11 11 11 29 29 30 12 12 12 32 32 33 6 6 6 19 19 35 14 14 14 37 37 38 17 17 17 40 40 41 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 5 8 5 8 8 11 12 14 17 9 10 10 8 13 13 7 8 8 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.0059 116.6582 101.5339 108.6581 108.0006 116.1212 116.085 120.1506 121.8826 118.0087 116.9549 112.8755 130.1192 127.3342 105.4417 127.182 120.3174 110.5149 129.1663 111.4273 110.189 100.4895 112.7083 111.9894 109.3785 111.311 100.5444 110.7546 111.9068 112.1664 109.589 112.2596 112.0689 112.263 107.0506 107.0604 105.7224 103.026 107.523 108.1794 113.4123 113.1671 110.9467 111.4139 112.0445 111.4334 106.46 107.9253 107.3001 111.7276 111.5082 110.9927 107.5861 106.8725 107.9347 110.6461 108.3531 100.8474 112.3742 113.2537 110.6904 111.5796 111.4321 111.1531 106.639 107.9218 107.9031 110.7984 112.0404 111.1842 107.7967 107.1641 107.6461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 8 2 5 8 2 2 3 3 5 5 1 1 1 1 1 1 14 14 9 9 9 17 17 10 10 10 1 1 10 10 1 1 9 9 4 4 4 8 8 8 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 27 27 27 28 28 28 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 11 11 11 12 12 12 9 9 14 14 14 10 10 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 12 12 12 9 10 9 10 9 10 15 20 21 16 22 23 8 13 18 27 28 7 8 19 35 36 4 13 4 13 6 7 6 7 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -85.2681 35.0756 162.3219 -57.7154 176.7786 50.0284 -156.6249 21.0572 93.2444 -89.0735 -29.0304 148.6517 -75.2733 50.6115 165.9279 77.5443 -163.7718 -47.9716 -3.3678 178.8736 178.9065 -61.0451 58.8409 -7.2884 173.1062 78.0064 -45.6066 -161.8761 178.7228 -3.9892 1.5159 178.8038 -107.5861 72.8534 69.7118 -109.8487 -13.4022 107.1164 -134.0725 168.8347 -70.6467 48.1643 -45.841 73.3136 -166.446 -170.3216 -51.1671 69.0734 65.837 -175.0084 -54.7679 -75.7327 44.707 165.0865 172.6385 -66.9218 53.4577 48.9941 169.4339 -70.1867 -59.7192 59.3624 179.7595 -175.6279 -56.5463 63.8508 56.8527 175.9342 -63.6686 -64.7689 55.6617 176.1685 56.495 176.9257 -62.5676 -177.1524 -56.7217 63.785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 252 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 42 42 42 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= 66897 LenC2= 12272 LenP2D= 37870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.23D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00070 0.00226 0.00318 0.00481 0.00555 0.00585 0.00644 0.00800 0.00954 0.01103 0.01314 0.01448 0.01727 0.02115 0.02388 0.02866 0.03132 0.05064 0.05072 0.05282 0.05482 0.05528 0.05622 0.05645 0.05673 0.05689 0.05696 0.05728 0.05752 0.05783 0.05828 0.05846 0.05864 0.06247 0.07134 0.07617 0.08854 0.11081 0.11648 0.11685 0.11750 0.11858 0.13553 0.13610 0.13818 0.13846 0.13943 0.15562 0.15801 0.15906 0.15953 0.15992 0.16000 0.16001 0.16004 0.16018 0.16025 0.16037 0.16098 0.16136 0.16280 0.16480 0.17984 0.21280 0.21425 0.22255 0.22569 0.22977 0.23445 0.23625 0.24708 0.24847 0.25075 0.25415 0.25524 0.26349 0.28766 0.30541 0.30677 0.30916 0.31071 0.32312 0.32625 0.32671 0.32723 0.32771 0.32975 0.33071 0.33089 0.33128 0.33178 0.33338 0.33401 0.33569 0.33579 0.33667 0.33754 0.33799 0.33875 0.33992 0.34038 0.34066 0.34120 0.34206 0.34289 0.34745 0.35565 0.36286 0.37281 0.38426 0.39201 0.40354 0.42700 0.47655 0.52626 0.56188 0.61173 0.95283 0.99580 RFO step: Lambda=-1.05340651D-07. 1 2 3 0.00147275 0.00000112 0.00000000 0.00000116 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.28264 3.29984 3.01009 3.50190 2.82343 2.82219 2.62166 2.81838 2.62617 2.83269 2.37691 2.60666 2.83501 2.85940 2.89284 2.09222 2.08502 2.89395 2.08527 2.09365 2.08336 2.08881 2.08134 2.88149 2.08863 2.08851 2.08608 2.08388 2.09157 2.08434 2.08646 2.09113 2.89394 2.08596 2.08145 2.08491 2.08468 2.08861 2.08424 2.08648 2.08970 1.84648 2.01670 1.71571 1.88519 1.87438 2.10445 2.05942 2.10689 2.14147 2.03046 2.06319 1.99606 2.22230 2.21490 1.89199 2.17617 2.15131 1.94764 2.18367 1.94153 1.90991 1.80544 1.94439 1.95596 1.90129 1.95089 1.80071 1.92076 1.94558 1.93734 1.90380 1.90184 1.91768 1.96153 1.88190 1.90154 1.89764 1.85329 1.89409 1.90043 1.95149 1.95111 1.91122 1.92959 1.92779 1.91630 1.90069 1.89204 1.89672 1.93405 1.93067 1.91321 1.90471 1.88936 1.89086 1.94308 1.88763 1.80022 1.94473 1.95653 1.92560 1.93436 1.93627 1.91478 1.89312 1.89094 1.89325 1.93417 1.93854 1.91063 1.90903 1.88565 1.88437 -1.45816 0.62637 2.89106 -1.07123 3.04281 0.74800 -3.05518 0.14330 1.31668 -1.76802 -0.85029 2.34819 -1.49493 0.66102 2.68533 1.54994 -2.64074 -0.61122 -0.01884 3.13891 -3.08585 -0.98534 1.09387 -0.11245 2.99485 1.50290 -0.63918 -2.67899 3.13102 -0.02921 -0.07576 3.04719 -1.52791 1.57863 1.67674 -1.49991 -0.66304 1.39527 -2.77246 2.49427 -1.73061 0.38485 -0.95764 1.14733 -3.04441 -3.09379 -0.98883 1.10262 1.05405 -3.12417 -1.03272 -1.16832 0.94656 3.03059 3.10966 -1.05864 1.02539 0.98348 3.09836 -1.10080 -1.05066 1.05357 -3.13810 -3.11356 -1.00933 1.08219 1.01969 3.12392 -1.06775 -1.14903 0.97677 3.05602 0.95988 3.08568 -1.11825 3.12764 -1.02975 1.04950 -0.00005 0.00000 0.00006 0.00000 -0.00002 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00009 -0.00011 -0.00011 -0.00016 -0.00011 -0.00017 -0.00022 -0.00017 -0.00015 -0.00019 -0.00015 3.28251 3.29980 3.01019 3.50191 2.82339 2.82206 2.62162 2.81833 2.62616 2.83265 2.37692 2.60667 2.83495 2.85943 2.89287 2.09222 2.08502 2.89394 2.08529 2.09366 2.08333 2.08882 2.08135 2.88150 2.08865 2.08850 2.08608 2.08387 2.09156 2.08434 2.08646 2.09113 2.89393 2.08595 2.08146 2.08490 2.08468 2.08861 2.08425 2.08647 2.08969 1.84644 2.01666 1.71590 1.88518 1.87436 2.10436 2.05957 2.10710 2.14151 2.03049 2.06309 1.99619 2.22228 2.21489 1.89203 2.17613 2.15127 1.94767 2.18369 1.94161 1.90995 1.80541 1.94437 1.95592 1.90126 1.95086 1.80080 1.92087 1.94552 1.93730 1.90374 1.90183 1.91775 1.96145 1.88196 1.90165 1.89750 1.85328 1.89401 1.90048 1.95152 1.95117 1.91118 1.92954 1.92777 1.91633 1.90069 1.89202 1.89678 1.93405 1.93067 1.91321 1.90467 1.88937 1.89088 1.94295 1.88766 1.80030 1.94470 1.95655 1.92562 1.93440 1.93627 1.91477 1.89312 1.89094 1.89324 1.93417 1.93852 1.91067 1.90901 1.88564 1.88440 -1.45994 0.62451 2.88923 -1.07164 3.04246 0.74778 -3.05548 0.14300 1.31635 -1.76836 -0.85052 2.34796 -1.49423 0.66178 2.68606 1.55017 -2.64053 -0.61099 -0.01834 3.13973 -3.08576 -0.98526 1.09388 -0.11285 2.99453 1.50318 -0.63881 -2.67870 3.13127 -0.02933 -0.07550 3.04709 -1.52721 1.57940 1.67744 -1.49914 -0.66119 1.39722 -2.77070 2.49642 -1.72835 0.38691 -0.95720 1.14771 -3.04394 -3.09345 -0.98853 1.10300 1.05447 -3.12380 -1.03227 -1.16816 0.94668 3.03073 3.10976 -1.05858 1.02547 0.98373 3.09857 -1.10057 -1.05085 1.05339 -3.13830 -3.11366 -1.00941 1.08208 1.01958 3.12383 -1.06787 -1.14914 0.97661 3.05591 0.95972 3.08547 -1.11842 3.12750 -1.02994 1.04936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.005332 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.136227e-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 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 4 6 6 7 8 8 9 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 2 3 5 8 11 12 9 14 10 17 10 9 10 13 15 20 21 16 22 23 24 25 26 18 27 28 29 30 31 32 33 34 19 35 36 37 38 39 40 41 42 1.7371 1.7462 1.5929 1.8531 1.4941 1.4934 1.3873 1.4914 1.3897 1.499 1.2578 1.3794 1.5002 1.5131 1.5308 1.1072 1.1033 1.5314 1.1035 1.1079 1.1025 1.1053 1.1014 1.5248 1.1053 1.1052 1.1039 1.1027 1.1068 1.103 1.1041 1.1066 1.5314 1.1038 1.1015 1.1033 1.1032 1.1052 1.1029 1.1041 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A72 A73 2 2 2 3 3 5 1 1 9 10 1 1 9 4 4 8 6 6 7 2 2 2 15 15 20 3 3 3 16 16 22 9 9 9 24 24 25 4 4 4 18 18 27 11 11 11 29 29 30 12 12 12 32 32 33 6 6 6 19 19 35 14 14 14 37 37 38 17 17 17 40 40 41 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 5 8 5 8 8 11 12 14 17 9 10 10 8 13 13 7 8 8 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.7954 115.5482 98.303 108.0135 107.3938 120.5759 117.9962 120.7162 122.6969 116.3366 118.212 114.3661 127.3283 126.9045 108.403 124.6856 123.2613 111.5916 125.1152 111.2416 109.4297 103.4442 111.4054 112.068 108.936 111.7777 103.1731 110.0516 111.4733 111.0015 109.0797 108.9674 109.875 112.3875 107.8247 108.9502 108.727 106.1855 108.5234 108.8868 111.8123 111.7905 109.5047 110.5573 110.4541 109.7959 108.9014 108.4058 108.6743 110.8128 110.6191 109.619 109.1316 108.2521 108.3381 111.33 108.153 103.1449 111.4246 112.1008 110.3288 110.8307 110.9404 109.709 108.468 108.3429 108.4753 110.8199 111.07 109.4711 109.3796 108.04 107.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 8 2 5 8 2 2 3 3 5 5 1 1 1 1 1 1 14 14 9 9 9 17 17 10 10 10 1 1 10 10 1 1 9 9 4 4 4 8 8 8 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 27 27 27 28 28 28 6 6 6 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 11 11 11 12 12 12 9 9 14 14 14 10 10 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 12 12 12 9 10 9 10 9 10 15 20 21 16 22 23 8 13 18 27 28 7 8 19 35 36 4 13 4 13 6 7 6 7 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -83.5463 35.8881 165.6455 -61.3769 174.3399 42.8571 -175.0491 8.2106 75.4401 -101.3002 -48.7181 134.5416 -85.6533 37.8734 153.8578 88.8049 -151.3034 -35.0203 -1.0794 179.8463 -176.8064 -56.4558 62.6741 -6.4429 171.5923 86.1098 -36.6222 -153.4949 179.3944 -1.6739 -4.3405 174.5913 -87.5425 90.4489 96.0703 -85.9382 -37.9893 79.943 -158.8501 142.911 -99.1568 22.0501 -54.8687 65.7369 -174.432 -177.2611 -56.6555 63.1755 60.3928 -179.0015 -59.1705 -66.9398 54.2341 173.64 178.1705 -60.6556 58.7503 56.3492 177.5231 -63.071 -60.1985 60.3651 -179.7999 -178.3939 -57.8303 62.0047 58.4238 178.9873 -61.1777 -65.8344 55.9649 175.0971 54.9973 176.7966 -64.0712 179.2006 -59.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 271.09856099999985 AuxInfo=1/0/N:18,19,15,16,13,14,17,11,12,9,8,10,7,5,4,6,2,3,1/E:(3,4)(8,9)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,19.4/rA:42P4OOOO1OO1C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;s4s8;s6s7s8;s2;s3;s9;s4;s11;s12;s6;s14;s17;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.654725 0.000000 1.646104 2.618831 0.000000 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2.742164 3.968498 4.761327 5.240557 3.644791 6.878539 7.378145 6.675144 3.747673 6.918905 7.741115 2.186328 4.434511 1.104116 7.813596 6.987221 8.280325 6.510553 6.880578 7.362247 7.110935 2.820284 3.858028 6.116388 7.089454 7.871589 7.011869 8.671964 8.065088 3.109282 2.551160 5.429735 4.749763 4.067895 1.801028 0.000000 6.786195 5.961497 7.879588 6.189718 7.880936 3.452078 4.111430 5.607196 6.362478 4.210464 6.943149 7.622430 7.852367 5.010757 7.123411 7.643284 2.167261 5.790319 1.105822 7.938409 6.766212 8.582854 6.805909 8.237449 8.437298 8.219835 4.253787 4.759700 6.271436 7.553619 7.956257 6.798952 8.572050 7.828033 2.551630 2.534811 6.657512 6.303076 5.310492 1.787373 1.787499 0.000000 0.3969662 0.2571312 0.2114068 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 66897 LenC2= 12168 LenP2D= 37212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.54D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1261.72608003599 -1261.58395656292 0.142123473075 -1262.05665825199 -0.472701689074 -1262.28732829064 -0.230670038654 -1262.35559209451 -0.068263803869 -1262.36494233354 -0.009350239031 -1262.36599934370 -0.001057010154 -1262.36641744236 -0.000418098660 -1262.36643720251 -0.000019760151 -1262.36644189772 -0.000004695212 -1262.36639480638 0.000047091336 -1262.36639438532 0.000000421065 -1262.36639527586 -0.000000890537 -1262.36639539419 -0.000000118338 -1262.36639542752 -0.000000033323 -1262.36639542822 -0.000000000699 -1262.36639542824 -0.000000000019 -1262.36639542830 -0.000000000059 -1262.36639543 18 1.258562307147e+03 -6.697652348586e+03 2.311513190325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81714535e-01 -1.34674240e+00 8.59066146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 8 8 8 8 8 8 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 1 1 1 1 1 -0.053357223 -0.025733667 0.053033113 -0.001185171 -0.024199228 0.010977571 0.007541195 0.029288098 0.007963498 -0.015034286 -0.006256276 0.001318196 0.030047449 0.033792415 -0.107487113 0.005081107 0.000919749 -0.021863280 0.010642444 0.013463100 0.064761134 0.022625112 0.011834726 -0.001015042 -0.009508298 0.009901221 -0.014638404 -0.018926553 -0.027519108 -0.037333009 0.017739887 -0.013775303 0.010607013 -0.004132239 0.019240146 0.016623115 0.018399474 0.016087504 -0.022961086 -0.004050962 -0.003372358 -0.006525944 0.000250804 0.002670106 -0.014298117 0.001849314 -0.010370670 0.007036266 0.004867521 -0.008628503 -0.002113030 -0.008562388 -0.002671850 0.002069457 -0.005481033 0.000022768 0.009549969 0.000885893 0.000654544 -0.000798918 0.005763963 0.003969805 -0.004504624 -0.001460252 -0.005134585 0.005841568 0.002901198 0.000953949 0.001328256 -0.002829136 -0.004380390 0.005192279 0.001583434 0.000885558 0.002540788 -0.004707804 0.000875158 0.007471843 -0.005062147 0.003006118 0.004046262 -0.001115588 -0.002979505 0.003125524 -0.001511577 -0.004777351 0.002609463 0.000009772 0.000706839 0.003484276 0.007789414 -0.001741968 0.001309510 -0.001434828 0.000552732 -0.000666725 0.003974434 0.004746072 -0.001506498 -0.001891166 0.002619536 0.006201287 -0.000912908 -0.002037698 0.001201560 0.000455483 -0.003320402 0.006436080 0.000027694 0.003160895 0.002417375 0.002203297 -0.001897299 -0.002752240 -0.002353066 -0.004178011 0.003302873 0.001056897 0.000765677 0.000934576 -0.003464534 -0.001799535 -0.005033993 0.001285373 -0.005343008 0.002115171 0.107487113 0.016511232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1262.40780316484 -1262.40795682938 -0.000153664536 -1262.40794959592 0.000007233459 -1262.40795803547 -0.000008439551 -1262.40804338777 -0.000085352303 -1262.40804279355 0.000000594218 -1262.40804396998 -0.000001176432 -1262.40804407602 -0.000000106032 -1262.40804415655 -0.000000080534 -1262.40804415877 -0.000000002216 -1262.40804415889 -0.000000000127 -1262.40804415899 -0.000000000094 -1262.40804415896 0.000000000030 -1262.40804416 13 1.256955706106e+03 -6.591762785479e+03 2.259674399564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.486313 -18.811643 -18.810957 -18.782675 -18.775411 -18.769027 -18.731288 -10.044693 -10.000416 -9.963499 -9.961199 -9.953202 -9.946200 -9.931470 -9.902472 -9.901640 -9.896594 -9.882466 -9.881953 -6.456664 -4.673877 -4.672759 -4.671464 -1.014125 -0.986171 -0.951424 -0.935424 -0.914139 -0.864579 -0.753872 -0.717530 -0.698756 -0.683927 -0.676607 -0.661066 -0.601159 -0.589263 -0.581632 -0.560947 -0.540770 -0.524105 -0.497320 -0.481422 -0.449819 -0.447262 -0.441903 -0.426160 -0.416811 -0.412325 -0.407659 -0.403460 -0.394466 -0.388618 -0.377104 -0.371001 -0.366324 -0.358980 -0.358526 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0.75811 0.88821 0.10570 0.08023 0.14871 1.17421 0.81432 0.72419 0.69882 0.85692 0.93159 0.93366 0.11971 0.21817 0.22318 1.17423 0.81441 0.72738 0.67717 0.87134 0.92087 0.92661 0.13075 0.20824 0.21499 0.51367 0.26135 0.51570 0.26547 0.51520 0.26216 0.51153 0.25159 0.50498 0.24837 0.50437 0.24726 0.50218 0.20314 0.51451 0.24832 0.51379 0.24561 0.50871 0.27062 0.50546 0.22662 0.50702 0.28723 0.50841 0.24405 0.50862 0.26957 0.50704 0.28369 0.51022 0.25222 0.51570 0.25740 0.50835 0.25911 0.50842 0.25915 0.50667 0.28218 0.50882 0.24557 0.50891 0.26914 0.50677 0.27035 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 41 42 P O O O O O O 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 H H H H H 1.263310 -0.535437 -0.478672 -0.244852 -0.609952 -0.236226 -0.244735 -0.438865 0.335762 0.217493 -0.228390 -0.258873 -0.767053 -0.231076 -0.654295 -0.647531 -0.254616 -0.694786 -0.665987 0.224986 0.218830 0.222642 0.236877 0.246652 0.248375 0.294680 0.237171 0.240597 0.220669 0.267924 0.205751 0.247532 0.221803 0.209267 0.237561 0.226903 0.232537 0.232431 0.211154 0.245611 0.221948 0.222880 0.00000 -9.15693826e-01 -1.26539864e+00 1.18244152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3275 -3.2163 3.0055 4.9794 -109.0308 -113.6978 -132.0764 -4.0310 7.4091 4.4725 9.2375 4.5705 -13.8081 -4.0310 7.4091 4.4725 -54.0919 -83.0735 62.2513 -41.7586 -46.0168 29.1018 -36.1878 -14.5994 41.0122 18.6031 -3732.1873 -2319.5459 -1384.7194 -268.9170 -16.7741 -306.5718 125.0853 71.2628 169.4547 -1115.7489 -927.3575 -609.3627 84.6887 33.6632 -116.7662 0 -1262.4080442 6.333E-9 1.978E-5 6.8678646,3.398091,-10.2659556,-2.9969337,5.5084889,3.3252202 C01 [X(C12H23O6P1)] -0.9156938 -1.2653986 1.1824415 @ -0.000008899 -0.000043344 0.000095066 0.000015760 0.000059540 -0.000020133 -0.000003198 -0.000039389 0.000060029 0.000014414 -0.000038204 0.000001816 0.000008334 0.000017619 -0.000056643 -0.000015093 -0.000013612 0.000033123 -0.000012710 -0.000011414 0.000028611 0.000010475 -0.000010572 0.000011676 0.000000411 -0.000008413 -0.000028328 0.000012650 0.000010819 -0.000066767 -0.000051436 0.000000761 0.000009554 0.000011491 0.000006615 -0.000071266 -0.000009066 -0.000004263 -0.000014293 -0.000020954 0.000043207 -0.000000261 0.000027048 -0.000004552 -0.000004989 -0.000000379 0.000011333 0.000010744 0.000023951 0.000006071 -0.000015044 -0.000001964 0.000007998 -0.000009605 -0.000000499 -0.000001422 -0.000011644 0.000011078 -0.000000105 0.000007765 0.000004610 -0.000000152 0.000003655 -0.000007536 0.000003494 0.000010174 -0.000006425 0.000007392 0.000014631 0.000002957 -0.000000100 0.000003809 0.000018385 0.000003490 0.000008080 -0.000000931 0.000005709 0.000001520 0.000005925 0.000006519 -0.000007642 -0.000001678 -0.000007247 -0.000006201 0.000001441 0.000000828 0.000006473 0.000001812 0.000000971 0.000011119 0.000000312 -0.000005380 0.000007952 -0.000003280 0.000002048 0.000004726 -0.000005557 -0.000001975 0.000006984 -0.000007288 -0.000004871 0.000000987 -0.000009322 0.000000006 0.000000427 0.000004669 -0.000004353 0.000002723 -0.000003945 -0.000002212 -0.000008738 0.000002322 0.000000747 -0.000006337 0.000001263 -0.000000922 -0.000010215 -0.000004958 0.000001027 -0.000001137 0.000000674 0.000004667 -0.000000355 -0.000004864 0.000001642 -0.000002044 271.09856099999985 AuxInfo=1/0/N:18,19,15,16,13,14,17,11,12,9,8,10,7,5,4,6,2,3,1/E:(3,4)(8,9)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,19.4/rA:42P4OOOO1OO1C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;s4s8;s6s7s8;s2;s3;s9;s4;s11;s12;s6;s14;s17;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000281249 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H23O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.09856099999985 0 1 AuxInfo=1/0/N:18,19,15,16,13,14,17,11,12,9,8,10,7,5,4,6,2,3,1/E:(3,4)(8,9)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,19.4/rA:42P4OOOO1OO1C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;s4s8;s6s7s8;s2;s3;s9;s4;s11;s12;s6;s14;s17;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25980.inp" -scrdir="/scratch/" chk=000281249-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 000281249 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 31 16 16 16 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000219 0.000056 0.110512 0.026733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.508429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.7246417221 244 560 244 79 79 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 42 42 42 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 0 0 271.09856099999985 AuxInfo=1/0/N:18,19,15,16,13,14,17,11,12,9,8,10,7,5,4,6,2,3,1/E:(3,4)(8,9)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,19.4/rA:42P4OOOO1OO1C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;s4s8;s6s7s8;s2;s3;s9;s4;s11;s12;s6;s14;s17;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737097 0.000000 1.746202 2.778144 0.000000 4.130249 5.186439 4.795736 0.000000 1.592868 2.818040 2.703099 4.824414 0.000000 3.469770 3.070997 4.823658 3.761514 4.459623 0.000000 3.586806 3.301573 4.095467 3.741928 5.079966 2.330396 0.000000 1.853126 2.716854 2.901375 2.474993 2.995718 2.390894 2.450230 0.000000 2.784522 4.023808 3.521344 1.387322 3.485820 3.359167 3.386217 1.379384 0.000000 2.824660 2.754369 3.808048 3.124488 4.141389 1.389707 1.257805 1.500225 2.581288 0.000000 2.772443 1.494095 3.543364 6.596664 3.240656 4.309363 4.703580 4.136761 5.373003 4.214082 0.000000 2.818453 3.358243 1.493437 4.940877 4.101644 5.018714 3.590524 3.290722 3.921070 3.779225 4.273603 0.000000 3.140934 4.751903 3.542177 2.353647 3.283957 4.721846 4.754301 2.562770 1.513130 3.981226 5.890213 4.236915 0.000000 4.872229 5.498274 5.636394 1.491425 5.787659 3.352541 3.302535 3.025186 2.526743 2.919254 6.959899 5.534406 3.791190 0.000000 3.501419 2.496609 4.672504 7.040639 3.412646 4.531762 5.586485 4.732993 5.867472 4.847831 1.530826 5.605718 6.333821 7.398772 0.000000 3.593105 3.393542 2.504518 6.180092 4.898377 5.429321 3.914948 4.266557 5.177837 4.334682 3.971201 1.531411 5.658719 6.539662 5.471292 0.000000 4.707339 3.851473 5.929831 5.005182 5.763541 1.498997 2.763265 3.775408 4.770365 2.454922 4.871750 5.908041 6.182889 4.252568 5.071948 5.998797 0.000000 6.313578 7.017473 7.003760 2.411898 7.106644 4.734733 4.702772 4.491202 3.745450 4.429706 8.472149 6.858213 4.708554 1.524819 8.852554 7.921421 5.472337 0.000000 5.875566 5.247617 6.998834 5.096354 6.960051 2.502435 3.293744 4.579153 5.272638 3.238460 6.366449 6.808006 6.761497 3.964196 6.583082 7.000145 1.531407 4.854050 0.000000 2.843432 2.135100 3.164999 6.929563 3.091933 5.155956 5.298365 4.508575 5.616146 4.853530 1.107157 4.036294 5.880860 7.475989 2.192340 3.749446 5.852108 8.976829 7.310928 0.000000 3.611631 2.053348 4.164418 7.217278 4.302974 4.608343 4.768685 4.755833 6.074270 4.524762 1.103346 4.569239 6.735971 7.406175 2.197717 3.909915 4.852670 8.926911 6.335475 1.798889 0.000000 3.631913 4.399008 2.049182 5.336546 4.694856 5.995621 4.489330 4.069701 4.403322 4.709625 5.224449 1.103478 4.431087 6.062487 6.539151 2.190913 6.933346 7.255239 7.746093 4.834195 5.551441 0.000000 2.902469 3.432405 2.142996 4.109183 4.346495 4.357222 2.699612 2.701936 3.280678 3.013091 4.631066 1.107911 3.899579 4.544654 5.866895 2.188339 5.232307 5.849981 5.959764 4.635370 4.903405 1.801220 0.000000 4.085737 5.649941 4.627358 2.447457 3.992021 5.233753 5.525706 3.364057 2.142291 4.683122 6.765851 5.330804 1.102466 3.905101 7.035738 6.753936 6.695207 4.525400 7.133418 6.801626 7.647129 5.488821 4.939469 0.000000 3.633069 5.251376 3.496095 2.783869 3.941259 5.439008 5.011655 3.145160 2.156057 4.482247 6.390668 3.952481 1.105349 4.188413 7.028861 5.465789 6.835964 4.999037 7.359358 6.261121 7.172198 3.885515 3.658894 1.784174 0.000000 2.647194 4.349534 3.129737 3.300034 2.366096 4.886361 5.112794 2.750945 2.184520 4.248932 5.279768 4.169717 1.101400 4.651154 5.640378 5.501516 6.365672 5.683739 7.157114 5.158114 6.218683 4.407563 4.091269 1.793646 1.793492 0.000000 4.753264 5.154978 5.812341 2.119744 5.595759 2.590393 3.242905 2.965854 2.797767 2.619371 6.553321 5.857432 4.155944 1.105258 6.816548 6.727568 3.445362 2.190681 3.181300 7.193670 6.987643 6.535914 4.926975 4.260127 4.771419 4.836583 0.000000 4.837589 5.294268 5.372935 2.124359 5.997215 3.365110 2.592184 3.038431 2.844003 2.634619 6.784296 4.996838 4.182342 1.105189 7.420177 5.880878 4.073227 2.190357 3.777303 7.290733 7.099995 5.531117 3.928813 4.529321 4.387655 5.010851 1.805195 0.000000 3.899345 2.720571 5.260945 6.931457 3.992661 3.983497 5.342366 4.733628 5.902502 4.580930 2.179179 6.055964 6.576746 7.091536 1.103903 5.921125 4.317228 8.510036 5.809720 3.106997 2.551945 7.063641 6.132080 7.208784 7.349459 6.015950 6.383124 7.138683 0.000000 3.236092 2.804213 4.526702 6.680942 2.687487 4.650857 5.849131 4.529308 5.477727 4.944698 2.176993 5.675689 5.743776 7.212762 1.102740 5.814725 5.451514 8.612437 6.897669 2.518497 3.107725 6.524572 5.938987 6.355222 6.502597 4.956425 6.658999 7.370497 1.795359 0.000000 4.476314 3.449402 5.456823 8.137425 4.258709 5.579760 6.574773 5.814311 6.943084 5.909733 2.171661 6.383389 7.333652 8.502301 1.106814 6.083098 5.986688 9.957686 7.507069 2.552086 2.534162 7.274430 6.755762 8.036434 7.996948 6.573876 7.911089 8.502834 1.793098 1.795179 0.000000 3.369287 2.673843 2.829077 6.127889 4.747348 4.716165 3.397484 4.003919 5.129652 3.795779 3.247343 2.182233 5.822698 6.324466 4.737254 1.102985 5.129702 7.772296 6.223957 3.291125 3.024565 3.106448 2.516970 6.887944 5.826628 5.645301 6.343124 5.684057 5.063097 5.225197 5.361727 0.000000 3.976565 3.790844 2.727293 7.010028 5.021437 6.242175 4.942370 5.012914 5.901814 5.233973 3.987319 2.180631 6.179096 7.494032 5.487369 1.104110 6.840315 8.887410 7.945203 3.495410 3.932659 2.546388 3.105353 7.280197 5.968290 5.855739 7.656814 6.900257 6.104340 5.822010 5.937270 1.798301 0.000000 4.568263 4.334701 3.452564 6.611181 5.938451 5.999965 4.155850 4.950664 5.777482 4.842120 4.963118 2.169731 6.330282 6.833529 6.469377 1.106580 6.418895 8.127747 7.254336 4.804614 4.760705 2.520367 2.543597 7.406999 6.019619 6.315747 7.115506 6.037322 6.840134 6.868429 7.068168 1.790430 1.792312 0.000000 4.677107 3.569834 5.666814 5.486665 5.900463 2.120493 2.470760 3.973906 5.120432 2.569682 4.518068 5.467154 6.509543 4.794644 4.974341 5.313672 1.103843 6.085152 2.190577 5.477972 4.289566 6.515976 4.859480 7.164370 7.040722 6.647233 4.169610 4.383171 4.316078 5.523914 5.817295 4.379703 6.152680 5.650985 0.000000 5.066101 4.079510 6.454274 5.712987 5.893369 2.052111 3.764790 4.386252 5.396517 3.269651 4.837384 6.619828 6.713208 5.058863 4.722786 6.652654 1.101457 6.233217 2.197196 5.892242 4.825836 7.676041 6.056431 7.168754 7.472668 6.768060 4.130132 5.034436 3.806639 5.126703 5.552957 5.717962 7.388083 7.170612 1.810099 0.000000 6.661250 7.503973 7.098334 2.662537 7.480646 5.523698 5.110624 4.898902 4.006785 4.983949 8.978327 6.839732 4.759785 2.176876 9.484048 7.981053 6.308527 1.103284 5.734710 9.381190 9.438875 7.076678 5.838798 4.578425 4.811882 5.819380 3.106516 2.534774 9.237274 9.225970 10.588532 7.977284 8.938479 8.100715 6.802405 7.141251 0.000000 6.605439 7.409730 7.438839 2.665524 7.171454 5.092482 5.466352 4.858548 3.980563 4.976915 8.809227 7.490304 4.745125 2.178170 9.026249 8.621540 5.923333 1.103166 5.359360 9.310179 9.357076 7.885249 6.549888 4.324124 5.169703 5.679282 2.533076 3.107222 8.673196 8.676592 10.126114 8.457546 9.533149 8.928697 6.665560 6.538141 1.790337 0.000000 7.023488 7.511093 7.751226 3.386158 7.911674 4.969734 4.924038 5.171798 4.635677 4.806515 8.961554 7.494003 5.728510 2.164106 9.332942 8.416832 5.413969 1.105247 4.510951 9.555951 9.312252 7.951633 6.437214 5.596380 6.025688 6.668862 2.541884 2.536186 8.886216 9.189967 10.425838 8.184367 9.433375 8.542121 6.031736 6.183247 1.790616 1.792013 0.000000 5.875077 5.403359 6.776886 4.700336 7.101611 2.815712 2.807660 4.424026 5.007260 3.069139 6.653629 6.392108 6.519423 3.456188 7.084851 6.640401 2.182280 4.297783 1.102932 7.506200 6.616236 7.250021 5.449566 6.928149 6.975046 7.037260 2.945582 3.035136 6.432847 7.381021 8.046926 5.978213 7.657905 6.764969 2.513285 3.110251 5.049415 4.991558 3.907582 0.000000 6.167043 5.747125 7.424071 4.902690 7.073891 2.742164 3.968497 4.761327 5.240557 3.644791 6.878539 7.378144 6.675144 3.747673 6.918905 7.741115 2.186328 4.434511 1.104117 7.813596 6.987221 8.280324 6.510552 6.880578 7.362247 7.110935 2.820284 3.858027 6.116389 7.089454 7.871589 7.011869 8.671964 8.065088 3.109282 2.551161 5.429735 4.749763 4.067894 1.801028 0.000000 6.786194 5.961497 7.879588 6.189718 7.880935 3.452077 4.111430 5.607196 6.362478 4.210464 6.943148 7.622430 7.852366 5.010757 7.123411 7.643284 2.167261 5.790319 1.105821 7.938409 6.766212 8.582854 6.805908 8.237449 8.437297 8.219835 4.253787 4.759700 6.271436 7.553618 7.956257 6.798952 8.572050 7.828033 2.551629 2.534810 6.657512 6.303077 5.310492 1.787373 1.787500 0.000000 C12H23O6P 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 0 0 271.09856099999985 AuxInfo=1/0/N:18,19,15,16,13,14,17,11,12,9,8,10,7,5,4,6,2,3,1/E:(3,4)(8,9)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,19.4/rA:42P4OOOO1OO1C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1;s4s8;s6s7s8;s2;s3;s9;s4;s11;s12;s6;s14;s17;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969662 0.2571312 0.2114068 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= 66897 LenC2= 12168 LenP2D= 37212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.54D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1261.75593379588 -1261.30057595366 0.455357842229 -1261.92424087942 -0.623664925768 -1262.18842054016 -0.264179660737 -1262.36371803781 -0.175297497647 -1262.40223693258 -0.038518894773 -1262.40532343091 -0.003086498334 -1262.40767641661 -0.002352985691 -1262.40775497056 -0.000078553955 -1262.40776841149 -0.000013440935 -1262.40798572053 -0.000217309032 -1262.40798477539 0.000000945137 -1262.40798635132 -0.000001575935 -1262.40798648875 -0.000000137427 -1262.40798657736 -0.000000088613 -1262.40798658222 -0.000000004860 -1262.40798658284 -0.000000000612 -1262.40798658292 -0.000000000082 -1262.40798658290 0.000000000022 -1262.40798658 19 1.256956061712e+03 -6.591763233623e+03 2.259674543606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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=454086227. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.36D+02 7.05D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.71D+02 4.53D+00. 126 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.60D-01 6.10D-02. 126 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.70D-05 5.36D-04. 70 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.74D-09 4.77D-06. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.15D-13 6.23D-08. 1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.57D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.485 -6.457 183.626 1.082 2.425 156.478 302.407 -11.520 306.325 12.663 16.706 305.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3768.500S 2018-03-23T21:25:33.000+01:00 -76.48630 -18.81165 -18.81095 -18.78268 -18.77539 -18.76903 -18.73130 -10.04469 -10.00042 -9.96349 -9.96120 -9.95320 -9.94620 -9.93146 -9.90247 -9.90164 -9.89659 -9.88247 -9.88195 -6.45666 -4.67387 -4.67275 -4.67146 -1.01413 -0.98617 -0.95142 -0.93543 -0.91413 -0.86458 -0.75387 -0.71753 -0.69876 -0.68393 -0.67661 -0.66107 -0.60116 -0.58926 -0.58163 -0.56095 -0.54077 -0.52410 -0.49732 -0.48142 -0.44982 -0.44726 -0.44190 -0.42616 -0.41681 -0.41232 -0.40766 -0.40346 -0.39447 -0.38862 -0.37710 -0.37100 -0.36632 -0.35898 -0.35853 -0.35078 -0.34620 -0.34350 -0.33988 -0.33842 -0.33442 -0.33015 -0.32232 -0.31397 -0.30181 -0.29698 -0.29366 -0.29021 -0.27934 -0.26291 -0.24835 -0.24570 -0.23672 -0.23299 -0.22189 -0.21090 -0.07267 -0.05135 -0.02086 0.01838 0.04134 0.05129 0.05889 0.07348 0.07801 0.08507 0.09137 0.09482 0.09904 0.10223 0.11183 0.11541 0.12376 0.12545 0.13050 0.13713 0.14343 0.14761 0.15731 0.15994 0.16324 0.16734 0.17060 0.17120 0.17728 0.17880 0.18040 0.18443 0.18941 0.19201 0.19350 0.19803 0.20065 0.20231 0.20885 0.22561 0.23327 0.23657 0.24645 0.25134 0.25896 0.26210 0.26649 0.27363 0.27463 0.27918 0.28394 0.28607 0.29490 0.29689 0.30095 0.31475 0.31951 0.32406 0.32903 0.33248 0.35028 0.35885 0.37252 0.37890 0.39494 0.40838 0.41563 0.42191 0.44055 0.44835 0.46068 0.46360 0.48324 0.48807 0.50190 0.52190 0.52536 0.52706 0.55960 0.58032 0.59771 0.61737 0.64109 0.65976 0.70525 0.72654 0.74606 0.75961 0.77462 0.78453 0.78791 0.80815 0.82088 0.82360 0.84418 0.84509 0.85767 0.86915 0.87766 0.89649 0.91017 0.91767 0.92325 0.94218 0.95472 0.96029 0.97973 0.98953 1.00746 1.02386 1.03108 1.04010 1.05777 1.06773 1.06986 1.07679 1.08226 1.09118 1.09784 1.10291 1.11410 1.12707 1.13759 1.14538 1.16152 1.17923 1.19573 1.22041 1.24386 1.24965 1.27135 1.28841 1.30511 1.32396 1.33867 1.35787 1.56242 1.57423 1.70815 1.73152 1.76278 1.80273 4.69603 4.76225 4.81649 6.32804 22.36323 22.47676 22.48195 22.49260 22.50722 22.56402 22.60870 22.62045 22.62692 22.63158 22.63289 22.71451 41.46395 41.49545 41.51903 41.53851 41.55589 41.56475 166.70363 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 41 42 P O O O O O O 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 H H H H H 1.263500 -0.535549 -0.478738 -0.244763 -0.609914 -0.236233 -0.244769 -0.438706 0.335391 0.217494 -0.228326 -0.258660 -0.766902 -0.230948 -0.654306 -0.647636 -0.254686 -0.694806 -0.666042 0.224986 0.218819 0.222621 0.236790 0.246639 0.248339 0.294634 0.237133 0.240564 0.220666 0.267925 0.205751 0.247533 0.221814 0.209278 0.237564 0.226940 0.232528 0.232429 0.211155 0.245629 0.221972 0.222892 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 P O O O O O O C C C C C C C C C C C C 1.263500 -0.535549 -0.478738 -0.244763 -0.609914 -0.236233 -0.244769 -0.438706 0.335391 0.217494 0.215479 0.200750 0.022710 0.246749 0.040036 0.030989 0.209817 -0.018694 0.024450 0.00000 1.26773452e+00 1.18841070e+00 9.04735382e-01 2.01484511e+02 -6.45679123e+00 1.83626280e+02 1.08210074e+00 2.42476849e+00 1.56478221e+02 -19.5791 -6.4667 -0.0018 -0.0010 -0.0005 3.8688 8.8601 15.0366 25.1694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2402 12.7714 25.0979 30.6644 44.6998 58.4643 62.7625 69.6178 86.6725 94.9608 96.9956 102.2200 121.0236 147.4068 150.9464 162.0357 182.9715 185.7387 193.4207 220.8645 232.6467 243.4223 245.8626 255.6343 276.9191 301.4928 308.8205 327.0721 352.0123 397.3354 422.6418 424.8940 458.2950 478.9720 509.6715 521.9680 600.7570 632.3037 653.5988 681.1059 723.0861 791.0579 802.2147 806.9958 815.4457 822.9197 827.1322 858.8242 864.8512 947.4121 983.3684 1009.2732 1014.3339 1015.1400 1026.5368 1036.5537 1050.2335 1066.9354 1093.2049 1093.6776 1095.5178 1118.8669 1134.3739 1146.9422 1148.6276 1156.5412 1165.7524 1250.3832 1266.3476 1268.0607 1272.0455 1276.5491 1349.2168 1350.7922 1353.5954 1372.7522 1386.6844 1388.0957 1388.7788 1400.0791 1410.5569 1453.0019 1455.6879 1457.5971 1461.1746 1461.8522 1465.4978 1468.3276 1471.3229 1478.0308 1481.5778 1485.5671 1486.2112 1489.2300 1492.4636 1582.5922 1611.4406 2986.9451 2987.4379 2991.4223 2992.3270 2994.7187 2996.6680 3000.0480 3000.5577 3031.8875 3067.9556 3069.0501 3072.2778 3082.4866 3083.5980 3085.0298 3086.9362 3093.4118 3094.4184 3108.4551 3109.4490 3111.7933 3112.4939 3120.2708 2.7652 3.5806 3.6446 3.5135 3.5254 3.0582 2.6580 2.5263 1.7887 2.9190 2.1424 1.9271 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