Gaussian 09 GINC-KIMIK2023 CBGUSER 000197204 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:16,17,11,13,12,15,8,6,9,5,10,14,18,7,4,2,3,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:38OO1O1CCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s4;s6;s5;s9s11;s2s10s12;s1s10;s7;s7;s1s3s9;s5;s6;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23742.inp" -scrdir="/scratch/" chk=000197204.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 000197204 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 17 15 18 14 18 5 8 9 10 6 12 19 7 11 20 8 16 17 21 22 13 18 23 14 15 24 13 25 26 14 27 28 29 30 31 32 33 34 35 36 37 38 1.4468 1.3888 1.203 1.205 1.5697 1.5487 1.543 1.5415 1.5416 1.5289 1.1152 1.5685 1.5477 1.1056 1.5625 1.5395 1.5338 1.1005 1.1019 1.5474 1.517 1.1192 1.543 1.5268 1.1175 1.5428 1.1092 1.1056 1.5169 1.1141 1.1042 1.1106 1.1106 1.1109 1.1049 1.0949 1.1006 1.0953 1.0956 1.0953 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 11 6 6 6 8 8 16 4 4 4 7 7 21 4 4 4 13 13 18 4 4 4 14 14 15 6 6 6 13 13 25 5 5 5 14 14 27 9 9 9 11 11 29 2 2 10 1 1 1 10 10 31 7 7 7 33 33 34 7 7 7 36 36 37 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 8 9 10 9 10 10 6 12 19 12 19 19 7 11 20 11 20 20 8 16 17 16 17 17 7 21 22 21 22 22 13 18 23 18 23 23 14 15 24 15 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 10 12 12 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 9 9 120.0924 104.9379 107.6002 105.3489 111.0737 112.66 114.457 100.0425 105.092 112.1008 121.9337 110.02 107.3389 105.2188 104.4536 112.8842 113.0425 111.1038 109.9325 103.9372 109.7102 113.3558 110.7315 111.2693 107.8368 106.5593 111.5998 111.2677 111.5492 110.6727 105.2812 110.6853 109.8138 109.672 110.8633 108.4791 107.2492 104.4168 113.2732 111.1482 112.3302 107.5571 107.9907 113.786 108.803 110.1106 109.2779 109.2294 105.2826 104.468 112.3215 112.9145 110.1558 111.5053 105.5955 115.5809 108.0827 108.9886 108.5921 108.8876 106.3163 123.6265 125.8945 110.469 114.2396 101.4816 106.7319 112.4605 111.5554 109.7895 111.5408 111.8824 111.4057 107.3676 107.1174 107.2659 111.292 111.3725 112.1256 107.2555 107.0715 107.4649 114.9121 117.0577 128.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 18 18 18 15 15 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 12 12 12 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 16 16 16 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 8 8 8 16 16 16 4 4 4 18 18 18 23 23 23 4 4 13 13 23 23 4 4 15 15 24 24 4 4 4 14 14 14 24 24 24 6 6 6 25 25 25 26 26 26 5 5 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 10 31 32 3 9 6 12 19 6 12 19 6 12 19 7 21 22 7 21 22 7 21 22 13 18 23 13 18 23 13 18 23 14 15 24 14 15 24 14 15 24 7 11 20 7 11 20 7 11 20 14 27 28 14 27 28 14 27 28 8 16 17 8 16 17 8 16 17 13 25 26 13 25 26 13 25 26 4 21 22 4 21 22 4 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 29 30 11 29 30 11 29 30 1 3 1 3 1 3 2 12 2 12 2 12 1 31 32 1 31 32 1 31 32 9 29 30 9 29 30 9 29 30 2 10 2 10 2 10 -46.2372 -167.5021 77.5488 -171.0656 9.5451 -40.2255 86.9396 -156.7871 78.1373 -154.6976 -38.4243 -159.3504 -32.1853 84.088 22.7086 144.7044 -98.019 -93.2796 28.7163 145.9928 136.8036 -101.2005 16.076 -56.8551 65.8744 -176.5105 57.4788 -179.7916 -62.1766 -173.557 -50.8274 66.7876 21.5486 -100.9728 137.2321 -92.2963 145.1823 23.3872 139.538 17.0166 -104.7785 43.0308 -76.2453 164.3531 -71.9269 168.797 49.3954 161.1424 41.8663 -77.5352 29.3787 -90.0027 150.7176 141.7676 22.3862 -96.8934 -90.1212 150.4974 31.2178 -29.7499 88.6962 -150.699 83.629 -157.9249 -37.3202 -152.2276 -33.7815 86.8232 58.4219 -63.6654 -178.5752 -55.4206 -177.508 67.5822 179.7972 57.7098 -57.1999 3.8883 -118.1396 124.9966 -113.8531 124.119 7.2552 126.2269 4.1991 -112.6647 -174.895 -54.6053 65.4606 -60.7429 59.5467 179.6127 61.2114 -178.499 -58.433 -174.9182 -55.2887 65.1764 68.3621 -172.0084 -51.5432 -53.2591 66.3704 -173.1644 36.0199 -85.8608 158.9949 -86.0972 152.0222 36.8778 156.3894 34.5088 -80.6356 38.5193 -140.7775 161.1435 -18.1533 -80.594 100.1092 175.3979 -3.5129 -61.4662 119.623 57.2306 -121.6802 30.1084 145.0917 -91.0451 -87.9044 27.079 150.9422 153.6541 -91.3625 32.5006 -37.6704 83.9373 -160.6988 84.1542 -154.2381 -38.8742 -161.1539 -39.5462 75.8177 164.747 -16.3726 -74.42 104.4604 42.4801 -138.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10451 LenP2D= 35477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.08D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00232 0.00316 0.00419 0.00556 0.00809 0.00931 0.01214 0.01448 0.01798 0.02378 0.02726 0.02906 0.03310 0.03555 0.03699 0.03977 0.04068 0.04177 0.04479 0.04555 0.04626 0.04699 0.04809 0.04893 0.04972 0.05087 0.05117 0.05208 0.05250 0.05414 0.05550 0.05570 0.05659 0.05741 0.05912 0.06047 0.06313 0.06645 0.07371 0.07518 0.08037 0.08449 0.08552 0.08569 0.08886 0.09490 0.09672 0.09829 0.10326 0.11527 0.11741 0.11923 0.13374 0.14142 0.15758 0.15878 0.15988 0.16000 0.16007 0.16044 0.16856 0.17464 0.18906 0.20363 0.21643 0.23092 0.23875 0.23981 0.24913 0.24981 0.25556 0.26238 0.26825 0.27527 0.27600 0.27827 0.28455 0.28612 0.29100 0.29390 0.29413 0.29820 0.31023 0.31743 0.31837 0.32147 0.32505 0.32600 0.32664 0.32689 0.32947 0.33065 0.33097 0.33180 0.33214 0.33495 0.33709 0.34169 0.34211 0.34237 0.34405 0.34682 0.35443 0.36363 0.45819 0.80297 1.02721 RFO step: Lambda=-4.84375896D-07. 1 2 3 0.00131119 0.00000206 0.00000000 0.00000230 0.00000121 0.00000121 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.81162 2.66423 2.36551 2.35407 2.97066 2.96445 2.95033 2.92810 2.93467 2.92087 2.09349 2.98376 2.95464 2.09237 2.98523 2.94329 2.93344 2.09107 2.09177 2.93646 2.90745 2.10168 2.93718 2.91135 2.09467 2.95017 2.09220 2.08978 2.90335 2.08875 2.08454 2.08715 2.08717 2.08152 2.09148 2.09154 2.08238 2.09087 2.09114 2.09117 2.08225 2.04916 1.80786 1.87326 1.85077 1.94630 1.99638 1.97414 1.75662 1.83809 1.92339 2.18655 1.89804 1.85066 1.84281 1.82711 1.98003 1.97119 1.93777 1.90303 1.78727 1.94560 1.98475 1.94106 1.96974 1.83893 1.88373 1.93635 1.91962 1.94481 1.91917 1.86050 1.93673 1.91462 1.90095 1.94433 1.89973 1.86559 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-0.70208 1.59040 -2.70395 1.35896 -2.63175 -0.64292 -2.80933 -0.51686 1.47198 0.39093 2.52618 -1.70285 -1.61862 0.51664 2.57079 2.39679 -1.75115 0.30300 -1.01919 1.13662 -3.11061 0.94940 3.10521 -1.14202 -3.05458 -0.89877 1.13719 0.26816 -1.88388 2.29348 -1.71228 2.41887 0.31305 2.31685 0.16481 -1.94101 0.77419 -1.31022 2.90014 -1.27697 2.92180 0.84897 2.79527 0.71086 -1.36197 0.55071 -1.48421 2.65141 2.56420 0.52928 -1.61828 -1.48849 2.75977 0.61222 -0.52949 1.54769 -2.65988 1.45705 -2.74895 -0.67333 -2.68237 -0.60520 1.47043 1.00850 -1.11040 -3.13422 -0.98744 -3.10634 1.15302 3.13268 1.01378 -1.01004 0.07689 -2.05316 2.17090 -2.00324 2.14989 0.09076 2.21765 0.08760 -1.97153 -3.11424 -1.01400 1.09521 -1.13131 0.96893 3.07814 1.00825 3.10849 -1.06549 -3.10711 -1.03764 1.07854 1.14993 -3.06378 -0.94759 -0.97146 1.09802 -3.06899 0.65985 -1.47904 2.79015 -1.47884 2.66546 0.65146 2.75203 0.61314 -1.40085 0.76600 -2.34402 2.91753 -0.19249 -1.29247 1.88069 -3.05940 0.07695 -0.90424 2.23212 1.13566 -2.01117 0.71946 2.75523 -1.39501 -1.35800 0.67778 2.81071 2.88116 -1.36625 0.76669 -0.67337 1.44669 -2.80163 1.43535 -2.72777 -0.69290 -2.83105 -0.71099 1.32388 2.74275 -0.39343 -1.43104 1.71596 0.59741 -2.53877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000029 0.009387 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.681227e-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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 17 15 18 14 18 5 8 9 10 6 12 19 7 11 20 8 16 17 21 22 13 18 23 14 15 24 13 25 26 14 27 28 29 30 31 32 33 34 35 36 37 38 1.4878 1.4098 1.2518 1.2457 1.572 1.5687 1.5612 1.5495 1.553 1.5457 1.1078 1.5789 1.5635 1.1072 1.5797 1.5575 1.5523 1.1065 1.1069 1.5539 1.5386 1.1122 1.5543 1.5406 1.1085 1.5612 1.1071 1.1059 1.5364 1.1053 1.1031 1.1045 1.1045 1.1015 1.1068 1.1068 1.102 1.1064 1.1066 1.1066 1.1019 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 11 6 6 6 8 8 16 4 4 4 7 7 21 4 4 4 13 13 18 4 4 4 14 14 15 6 6 6 13 13 25 5 5 5 14 14 27 9 9 9 11 11 29 2 2 10 1 1 1 10 10 31 7 7 7 33 33 34 7 7 7 36 36 37 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 8 9 10 9 10 10 6 12 19 12 19 19 7 11 20 11 20 20 8 16 17 16 17 17 7 21 22 21 22 22 13 18 23 18 23 23 14 15 24 15 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 10 12 12 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 9 9 117.4082 103.5827 107.3297 106.0415 111.515 114.3843 113.1098 100.6469 105.3146 110.2022 125.2803 108.7496 106.0352 105.5855 104.6856 113.4476 112.9408 111.026 109.0356 102.4032 111.4746 113.7178 111.2146 112.858 105.3627 107.9296 110.9445 109.9861 111.4296 109.9604 106.599 110.9665 109.6997 108.9167 111.4017 108.8465 106.8902 105.1773 112.9491 112.3114 112.7265 106.9952 106.6296 114.3109 107.915 110.3498 108.9771 108.5295 106.4627 103.7514 113.8008 114.2837 107.6147 110.4605 106.7613 114.4888 107.8478 108.7256 109.8245 108.9311 106.738 123.8823 126.5035 109.6136 111.8299 104.695 108.4447 111.192 110.8535 109.6148 110.1573 113.6155 110.5715 107.212 107.6178 107.4247 109.9277 110.7916 113.3655 107.4158 107.3869 107.7179 118.4398 115.8609 125.6751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 18 18 18 15 15 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 12 12 12 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 16 16 16 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 8 8 8 16 16 16 4 4 4 18 18 18 23 23 23 4 4 13 13 23 23 4 4 15 15 24 24 4 4 4 14 14 14 24 24 24 6 6 6 25 25 25 26 26 26 5 5 27 27 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 15 15 15 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 10 31 32 3 9 6 12 19 6 12 19 6 12 19 7 21 22 7 21 22 7 21 22 13 18 23 13 18 23 13 18 23 14 15 24 14 15 24 14 15 24 7 11 20 7 11 20 7 11 20 14 27 28 14 27 28 14 27 28 8 16 17 8 16 17 8 16 17 13 25 26 13 25 26 13 25 26 4 21 22 4 21 22 4 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 29 30 11 29 30 11 29 30 1 3 1 3 1 3 2 12 2 12 2 12 1 31 32 1 31 32 1 31 32 9 29 30 9 29 30 9 29 30 2 10 2 10 2 -52.6933 -173.2001 69.8438 -173.7267 7.9611 -40.1923 91.1696 -154.8805 77.8827 -150.7554 -36.8055 -160.9502 -29.5883 84.3616 22.3447 144.6899 -97.62 -92.783 29.5622 147.2524 137.2831 -100.3717 17.3185 -58.4157 65.1073 -178.2181 54.3802 177.9032 -65.4222 -175.0239 -51.5008 65.1737 15.3867 -107.9504 131.4065 -98.1059 138.5571 17.9139 132.7531 9.4161 -111.2271 44.3596 -75.0748 166.1622 -73.1708 167.3948 48.6319 160.1379 40.7035 -78.0595 31.4938 -85.1501 151.8399 146.8603 30.2165 -92.7935 -85.33 158.0261 35.0161 -30.3767 88.6139 -152.4528 83.4428 -157.5666 -38.6333 -153.7289 -34.7383 84.195 57.7789 -63.6242 -179.5727 -56.5849 -177.988 66.0635 179.4853 58.0821 -57.8663 4.4614 -117.5852 124.4422 -114.7119 123.2415 5.2689 127.1214 5.0748 -112.8978 -178.648 -58.3486 62.5266 -65.0513 55.2481 176.1233 57.5489 177.8484 -61.2765 -178.1393 -59.5714 61.6702 65.7693 -175.6628 -54.4212 -55.7692 62.7986 -175.9597 37.8185 -84.7404 159.8799 -84.7231 152.718 37.3383 157.6628 35.1038 -80.2758 43.8536 -134.3194 167.1208 -11.0523 -74.0889 107.738 -175.3786 4.3468 -51.8994 127.826 65.0022 -115.2724 41.3007 157.9418 -79.8516 -77.7507 38.8903 161.097 165.131 -78.228 43.9787 -38.584 82.8966 -160.5333 82.2321 -156.2873 -39.7173 -162.2164 -40.7359 75.8342 157.2498 -22.4666 -81.8459 98.4377 34.3476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:16,17,11,13,12,15,8,6,9,5,10,14,18,7,4,2,3,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:38OO1O1CCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s4;s6;s5;s9s11;s2s10s12;s1s10;s7;s7;s1s3s9;s5;s6;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.988819 0.000000 2.188774 5.845424 0.000000 2.822352 3.596819 3.589447 0.000000 3.309276 3.564716 3.776548 1.569676 0.000000 4.550765 4.931766 4.429737 2.384195 1.541611 0.000000 5.222242 5.111324 5.383901 2.493886 2.471077 1.568495 0.000000 4.320031 4.355751 4.904472 1.548734 2.473006 2.466223 1.562526 0.000000 2.479261 4.838761 2.450555 1.542978 2.511842 2.977046 3.325600 2.549089 0.000000 2.497638 2.425676 4.131594 1.541483 2.474063 3.712669 3.751053 2.571819 2.593526 0.000000 4.449912 5.973375 3.610115 2.894956 2.441931 1.547711 2.599223 3.217868 2.614655 4.359620 0.000000 3.903595 2.426528 4.941482 2.459918 1.528918 2.684691 3.222532 3.128107 3.767459 2.513736 3.903078 0.000000 3.780803 6.018157 2.877769 2.542071 2.922498 2.588770 3.084378 2.989732 1.547431 3.942386 1.542795 4.417610 0.000000 3.311792 1.203000 4.941510 2.437492 2.407800 3.782125 4.013521 3.287710 3.738487 1.542993 4.787793 1.516915 4.840902 0.000000 1.446788 3.070287 3.512572 2.562660 3.409043 4.736555 5.031411 3.849231 2.814378 1.526823 5.004716 3.611081 4.326573 2.549945 0.000000 6.241132 5.089463 6.682000 3.535845 3.229094 2.541434 1.539468 2.552345 4.688102 4.401744 3.899909 3.299962 4.593539 4.205071 5.852436 0.000000 6.256273 6.601193 6.026218 3.648239 3.809387 2.592302 1.533762 2.555897 3.994709 5.016241 2.926232 4.738325 3.274081 5.492806 6.173842 2.483723 0.000000 1.388839 4.848977 1.204983 2.503738 2.989954 3.838207 4.583193 3.883726 1.516952 2.956481 3.355715 4.079313 2.523426 3.910359 2.457038 5.831130 5.377723 0.000000 2.875293 3.924795 3.061850 2.241572 1.115165 2.190263 3.441317 3.442880 2.623087 2.950888 2.517897 2.144164 2.990575 2.883725 3.408712 4.270283 4.618657 2.534401 0.000000 5.381432 5.363570 5.198277 3.391140 2.219138 1.105622 2.220671 3.408989 4.035803 4.567562 2.187358 2.954758 3.534774 4.316299 5.610461 2.618873 3.084538 4.733135 2.685671 0.000000 4.665701 5.226084 5.058127 2.205555 3.382697 3.214291 2.217145 1.100487 2.613285 3.182259 3.556313 4.189594 2.936546 4.197083 4.220863 3.329041 2.557058 4.086350 4.218772 4.206259 0.000000 4.804923 3.964053 5.750480 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3.860134 2.992887 3.644882 3.065466 3.039535 2.888549 2.164833 4.398406 2.196955 5.084243 1.104470 5.439754 4.861057 4.586582 2.838598 3.443177 3.914315 4.008262 2.461587 3.961488 2.339361 4.823968 3.072164 2.399816 5.434040 5.882108 0.000000 4.019039 6.774222 2.481855 3.488567 3.799078 3.535351 4.205589 4.085362 2.176344 4.731773 2.185388 5.312363 1.104482 5.644832 4.777520 5.729913 4.292745 2.619913 3.542314 4.345039 3.928180 5.161113 2.640600 5.451714 2.387701 2.609950 5.957046 5.871270 1.772673 0.000000 2.063600 2.697128 4.344965 3.503358 4.209213 5.639238 5.966531 4.755506 3.845137 2.194013 5.988682 4.054423 5.364784 2.695539 1.101495 6.670098 7.213052 3.344892 4.149726 6.446459 5.160273 4.759283 3.909719 2.612918 6.057116 7.058154 4.803002 4.533462 5.952017 5.798329 0.000000 2.116742 4.005553 3.933931 3.005140 4.243752 5.352543 5.432767 4.037481 2.891215 2.193715 5.429288 4.613569 4.418350 3.515262 1.106761 6.408815 6.393280 2.819288 4.323557 6.349256 4.068053 4.222278 2.497474 2.384851 5.715359 6.390525 5.259989 5.362966 4.777732 4.820984 1.804632 0.000000 7.029682 5.998698 7.482446 4.187866 4.192589 3.553300 2.199763 2.874087 5.336510 4.968333 4.780786 4.296508 5.277513 5.046167 6.446165 1.106794 2.678505 6.610453 5.265616 3.748113 3.405328 2.578190 5.702058 4.799005 5.666163 4.911387 3.506526 5.117301 4.994567 6.360234 7.139431 6.743601 0.000000 6.124659 4.615477 6.743429 3.550207 3.077590 2.874418 2.239482 2.846229 4.927714 4.121970 4.397123 2.752173 5.102961 3.730476 5.633244 1.101951 3.477009 5.891136 4.112780 2.907853 3.810878 2.554807 5.536362 4.196575 5.020068 4.819145 1.839209 3.438793 5.197902 6.160416 6.177859 6.196713 1.777945 0.000000 7.124930 6.236596 7.212143 4.453196 3.841574 2.863542 2.204802 3.553289 5.485478 5.447538 4.143927 4.040356 5.134436 5.240884 6.873586 1.106441 2.716855 6.565146 4.745669 2.537115 4.268893 3.651594 6.139210 5.623620 4.833811 4.148818 3.355935 4.568375 5.083048 6.122680 7.567249 7.362411 1.786195 1.780089 0.000000 7.056072 7.281158 6.953056 4.303019 4.642153 3.571437 2.192063 2.902691 4.782756 5.522151 4.032159 5.452047 4.218988 6.129465 6.711610 2.658104 1.106584 6.253744 5.528731 4.032034 2.720190 3.296831 4.960417 5.465454 5.109157 3.794466 5.061970 6.339512 3.533344 5.161086 7.648056 6.748100 2.383786 3.689178 3.002557 0.000000 7.125875 7.518272 6.606088 4.549188 4.336076 2.881435 2.203124 3.569272 4.897454 5.962010 3.188170 5.294353 3.956612 6.322281 7.111160 2.732103 1.106600 6.161427 5.031699 2.961902 3.708239 4.210096 5.398225 6.212796 4.115840 2.642672 5.020640 5.952936 3.556112 4.772682 8.047829 7.342078 3.050430 3.770086 2.506359 1.783848 0.000000 6.146462 7.233660 5.583989 3.764220 4.093188 2.934725 2.231708 2.864276 3.699912 5.225001 2.699855 5.317114 2.724484 5.995374 6.135077 3.475470 1.101877 5.094755 4.704533 3.576243 2.551783 3.747471 3.959022 5.451935 3.782804 2.349759 5.283536 6.136467 1.982745 3.521459 7.171094 6.153609 3.697347 4.395290 3.763801 1.779715 1.783497 0.000000 0.6224953 0.4433811 0.3149445 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10422 LenP2D= 35285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.19D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.788727495673 -807.924984564130 -0.136257068457 -808.043679914860 -0.118695350730 -807.195452491717 0.848227423143 -808.116412736573 -0.920960244855 -808.192787469488 -0.076374732915 -808.200444345092 -0.007656875604 -808.200762305534 -0.000317960442 -808.200795864041 -0.000033558507 -808.200810543802 -0.000014679761 -808.201092400757 -0.000281856955 -808.201093450183 -0.000001049426 -808.201093089984 0.000000360199 -808.201093595779 -0.000000505795 -808.201093623076 -0.000000027298 -808.201093624117 -0.000000001041 -808.201093624360 -0.000000000243 -808.201093624342 0.000000000019 -808.201093624 18 8.051025434658e+02 -4.869060666525e+03 1.763108661803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85935750e+00 2.47332351e-01 -9.79156375e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005333249 0.002323069 0.009242779 -0.046992996 0.063439335 0.001089481 -0.002776197 -0.060439514 0.035101022 -0.009160903 0.002264835 -0.001704912 0.002549950 -0.002414691 0.000208783 -0.002131196 -0.002131380 0.003760025 0.003127525 0.000263380 -0.000409217 0.001529780 0.001351007 0.001955898 0.002321942 -0.002457225 -0.006044856 0.007553168 0.001137958 -0.008223324 0.003567853 -0.003353243 0.009272211 0.008703815 0.001056066 0.010863827 0.003301706 -0.012592167 -0.008012423 0.037525918 -0.046447819 -0.003209564 -0.017225118 0.009775466 -0.007332412 0.000523360 0.004424318 0.001179603 0.002939848 -0.003730473 0.000419502 0.001813203 0.034803174 -0.023910209 0.002521113 0.001160020 -0.005005214 0.001250274 -0.000687079 0.000534221 -0.000300169 -0.003791104 -0.001940377 -0.000668009 0.003703982 0.000957514 -0.000182025 0.001271821 0.004136511 -0.003526416 -0.001861474 0.005873897 -0.000151581 0.001799918 -0.000394670 0.000174044 -0.001240667 -0.001595101 -0.010835899 -0.001171334 0.000102126 -0.001940950 0.001693995 -0.000944562 -0.004735758 -0.000782849 0.001545958 0.000585510 0.003247863 -0.001567169 0.004833488 0.002463912 -0.008650115 0.000008041 0.003584421 -0.003056858 0.002573771 0.002068592 -0.007089147 0.004943211 0.001458240 -0.001601874 0.004907319 -0.001400966 0.005420810 0.002555860 0.004193481 -0.005244636 0.005253630 -0.000917522 0.005236975 0.000896139 -0.002065348 -0.000964507 0.063439335 0.012791195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.217464743001 -808.217507954156 -0.000043211155 -808.217507554695 0.000000399461 -808.217508288213 -0.000000733518 -808.217508506924 -0.000000218710 -808.217508535922 -0.000000028998 -808.217508536448 -0.000000000526 -808.217508536486 -0.000000000038 -808.217508536500 -0.000000000014 -808.217508536 9 8.042148069318e+02 -4.834931308850e+03 1.746631544565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806040 -18.771973 -18.759291 -10.028752 -10.001682 -9.971838 -9.934820 -9.933822 -9.931249 -9.924964 -9.914795 -9.913992 -9.911321 -9.907294 -9.904725 -9.900138 -9.893261 -9.890949 -1.004840 -0.968285 -0.936423 -0.817362 -0.751471 -0.732078 -0.710597 -0.687821 -0.660396 -0.628677 -0.621153 -0.614543 -0.570614 -0.545293 -0.522407 -0.507845 -0.490214 -0.469189 -0.463022 -0.449608 -0.438766 -0.430706 -0.421641 -0.407428 -0.395921 -0.390551 -0.385225 -0.378263 -0.373100 -0.368773 -0.367267 -0.357141 -0.349341 -0.341577 -0.338149 -0.333878 -0.325938 -0.320748 -0.319070 -0.302101 -0.289645 -0.288537 -0.280245 -0.278043 -0.270540 -0.266588 -0.254755 -0.223949 -0.211486 -0.082312 -0.051178 0.032702 0.055691 0.066274 0.069907 0.074383 0.079454 0.088675 0.093037 0.098014 0.100069 0.105732 0.113436 0.120549 0.124048 0.135829 0.139153 0.142259 0.145713 0.150636 0.152287 0.159781 0.162141 0.164029 0.172519 0.180181 0.185209 0.190061 0.198503 0.203405 0.206822 0.218880 0.222139 0.226110 0.231296 0.232903 0.241241 0.249618 0.258697 0.272292 0.280283 0.285007 0.300258 0.303104 0.304149 0.313006 0.320068 0.325210 0.329842 0.342972 0.350454 0.365077 0.370525 0.371049 0.378963 0.386597 0.389543 0.397159 0.403778 0.414363 0.423867 0.429838 0.442915 0.450511 0.454635 0.463695 0.472563 0.476348 0.480444 0.492947 0.501313 0.506255 0.517876 0.528109 0.539755 0.569024 0.572357 0.587063 0.602320 0.623951 0.646496 0.655535 0.678887 0.698272 0.729572 0.738458 0.747800 0.754949 0.791450 0.799210 0.820013 0.849916 0.851340 0.874143 0.893179 0.909379 0.919954 0.925409 0.950747 0.953772 0.967862 0.977411 0.998854 1.018090 1.023958 1.043808 1.060380 1.074560 1.085627 1.102185 1.111138 1.117412 1.124630 1.141019 1.153929 1.156158 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85922 0.95538 0.88908 1.18368 1.06534 1.15902 0.35114 0.24558 0.35726 1.13255 0.85912 0.98093 0.85057 1.08392 1.05226 1.23034 0.29724 0.28289 0.40250 1.13254 0.85913 0.97833 0.85328 1.27093 1.06474 1.03847 0.42649 0.27827 0.30616 1.17438 0.81387 0.71733 0.52213 0.86085 0.84654 0.86058 0.00477 -0.08709 -0.07413 1.17433 0.81396 0.71659 0.61502 0.88625 0.86703 0.86493 0.10848 0.05695 0.04095 1.17438 0.81398 0.72054 0.62365 0.85403 0.85844 0.88673 0.07155 0.02319 0.15988 1.17443 0.81401 0.72671 0.48638 0.85462 0.85465 0.83849 -0.05052 -0.10191 -0.00886 1.17432 0.81403 0.71847 0.72478 0.84424 0.92188 0.88586 0.09863 0.28140 0.19146 1.17431 0.81397 0.72024 0.65494 0.85180 0.87642 0.90287 0.10452 0.04071 0.17096 1.17428 0.81394 0.72080 0.63284 0.86966 0.87479 0.90462 0.04939 0.11362 0.18342 1.17430 0.81415 0.72000 0.66685 0.90793 0.85939 0.88477 0.20863 0.09441 0.16777 1.17423 0.81405 0.72081 0.69060 0.89229 0.88741 0.91286 0.16064 0.14073 0.23583 1.17427 0.81416 0.71899 0.67197 0.87345 0.90390 0.88504 0.13083 0.17642 0.12529 1.17476 0.81375 0.79919 0.36287 0.80544 0.78310 0.82666 0.08731 0.09539 0.11936 1.17442 0.81408 0.74559 0.65492 0.93083 0.81809 0.83255 0.13609 0.12567 0.13860 1.17427 0.81419 0.72433 0.72612 0.90684 0.87628 0.91729 0.22022 0.16930 0.24552 1.17425 0.81422 0.72367 0.73269 0.89179 0.90442 0.91064 0.19457 0.20142 0.24319 1.17465 0.81383 0.80031 0.26897 0.84277 0.79109 0.79355 0.14437 0.06819 0.13027 0.51876 0.21407 0.51742 0.25393 0.51544 0.25731 0.51627 0.25609 0.51104 0.23685 0.50832 0.22732 0.51332 0.25372 0.51635 0.25959 0.50819 0.25073 0.50800 0.22561 0.51834 0.27506 0.50916 0.24435 0.50968 0.22263 0.51441 0.27183 0.51106 0.27291 0.51777 0.26670 0.51099 0.27140 0.51113 0.27369 0.51101 0.27347 0.51639 0.25582 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.198132 -0.172316 -0.208349 0.360767 -0.144484 -0.186369 0.412013 -0.655064 -0.310745 -0.337336 -0.498202 -0.629452 -0.474312 0.132174 -0.370848 -0.774361 -0.790860 0.172013 0.267169 0.228650 0.227257 0.227638 0.252105 0.264353 0.232959 0.224062 0.241089 0.266388 0.206597 0.246491 0.267686 0.213760 0.216034 0.215527 0.217608 0.215178 0.215516 0.227792 0.00000 1.96555861e+00 2.89780474e-01 -1.25475343e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9960 0.7365 -3.1893 5.9727 -117.4949 -123.3252 -102.5474 -0.8975 9.0188 3.0012 -3.0391 -8.8694 11.9084 -0.8975 9.0188 3.0012 2.0319 -16.0943 1.0068 39.5762 3.8103 -19.3709 -14.6407 5.3394 -17.9400 -5.4141 -2729.0367 -1923.8240 -590.3361 0.4650 71.2365 69.5146 9.4931 12.4789 6.9522 -853.1746 -529.6911 -391.0278 1.1483 43.1993 1.5616 0 -808.2175085 7.949E-9 5.4E-5 -2.259469,-6.5941619,8.8536309,-0.6672932,6.7052731,2.231355 C01 [X(C15H20O3)] 1.9655586 0.2897805 -1.2547534 @ 0.000096094 -0.000171637 -0.000059610 -0.000059449 0.000035435 0.000008282 -0.000036915 0.000090910 -0.000000129 -0.000073997 -0.000094278 0.000104834 0.000044275 0.000046653 -0.000126329 -0.000021627 0.000043999 -0.000020194 -0.000092557 0.000039788 0.000052234 0.000045901 0.000000485 -0.000056645 0.000057180 0.000131264 0.000097484 0.000106106 -0.000023787 -0.000069554 0.000009994 0.000030768 -0.000002778 -0.000068320 -0.000054071 0.000065664 0.000011971 -0.000022193 0.000030035 0.000143472 -0.000092490 0.000062802 0.000075976 0.000014427 0.000090198 0.000007429 -0.000004967 -0.000075896 0.000064980 -0.000046366 -0.000018035 -0.000006595 0.000145590 -0.000133433 -0.000024356 -0.000010817 0.000046525 -0.000014369 -0.000015492 -0.000001481 -0.000008863 0.000040184 0.000048199 -0.000006633 -0.000020582 0.000016089 -0.000060979 -0.000025730 -0.000048188 -0.000049649 -0.000020275 -0.000003125 -0.000004879 -0.000006713 -0.000018200 -0.000017252 0.000009036 -0.000014538 0.000021180 0.000002709 -0.000055502 0.000000355 -0.000023344 -0.000034870 0.000016393 0.000036589 -0.000012457 -0.000033077 -0.000014149 0.000015161 -0.000006227 0.000061705 0.000038283 -0.000022897 -0.000031892 0.000026789 -0.000015387 -0.000031482 0.000046868 0.000029891 -0.000033311 0.000039263 -0.000023547 -0.000004071 -0.000025609 -0.000012179 -0.000022596 0.000028672 -0.000036437 0.000006651 -0.000029813 -0.000035004 0.000034047 -0.000010995 228.1586999999999 AuxInfo=1/0/N:16,17,11,13,12,15,8,6,9,5,10,14,18,7,4,2,3,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:38OO1O1CCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s4;s6;s5;s9s11;s2s10s12;s1s10;s7;s7;s1s3s9;s5;s6;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000197204 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:16,17,11,13,12,15,8,6,9,5,10,14,18,7,4,2,3,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:38OO1O1CCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s4;s6;s5;s9s11;s2s10s12;s1s10;s7;s7;s1s3s9;s5;s6;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23496.inp" -scrdir="/scratch/" chk=000197204-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 000197204 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000295 0.000096 0.028752 0.008089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.133675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.8674735961 220 512 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:16,17,11,13,12,15,8,6,9,5,10,14,18,7,4,2,3,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:38OO1O1CCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s4;s6;s5;s9s11;s2s10s12;s1s10;s7;s7;s1s3s9;s5;s6;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802068 0.000000 2.283046 5.665769 0.000000 2.874353 3.671267 3.613096 0.000000 3.392706 3.614834 3.736605 1.572005 0.000000 4.635324 5.061234 4.370621 2.405197 1.552963 0.000000 5.328181 5.364518 5.395038 2.546010 2.494462 1.578938 0.000000 4.389844 4.583470 4.940031 1.568721 2.467869 2.461715 1.579717 0.000000 2.499426 4.826466 2.480821 1.561245 2.524045 2.999413 3.388949 2.587432 0.000000 2.508368 2.480335 4.164953 1.549482 2.493647 3.751582 3.824809 2.620846 2.595642 0.000000 4.520188 6.031302 3.533897 2.913299 2.467273 1.563527 2.619574 3.214867 2.619733 4.385373 0.000000 3.929983 2.493097 4.870638 2.478658 1.545655 2.752003 3.321207 3.186929 3.781572 2.525758 3.960015 0.000000 3.831775 6.054615 2.874721 2.566765 2.959967 2.625193 3.133975 3.003120 1.553907 3.960391 1.561162 4.472585 0.000000 3.222136 1.251775 4.832503 2.465306 2.424563 3.858299 4.169601 3.417189 3.719869 1.554286 4.822723 1.536383 4.863452 0.000000 1.487846 3.063345 3.611944 2.576037 3.506617 4.811505 5.100785 3.862762 2.772938 1.540618 5.045434 3.706679 4.312111 2.576725 0.000000 6.381268 5.458004 6.713489 3.611793 3.289337 2.592204 1.557524 2.588836 4.773287 4.511308 3.954953 3.454406 4.667119 4.439163 5.974552 0.000000 6.394912 6.876649 6.082290 3.735805 3.859353 2.621919 1.552311 2.609652 4.104428 5.119965 2.967763 4.854367 3.360689 5.668492 6.252023 2.473180 0.000000 1.409850 4.701161 1.245721 2.534574 3.002195 3.857627 4.649952 3.937418 1.538556 2.963892 3.365599 4.054646 2.554719 3.817116 2.476401 5.922037 5.490801 0.000000 2.944650 3.866786 2.962654 2.213886 1.107828 2.178296 3.443668 3.416602 2.583684 2.944785 2.509461 2.135958 2.986121 2.831353 3.508895 4.321637 4.643835 2.495438 0.000000 5.468254 5.516945 5.099832 3.418021 2.237422 1.107232 2.230140 3.416110 4.052507 4.619724 2.190856 3.043086 3.562197 4.412562 5.712683 2.681620 3.090942 4.736845 2.685548 0.000000 4.717889 5.437534 5.113523 2.219538 3.380111 3.210470 2.235458 1.106547 2.646128 3.219552 3.542325 4.245981 2.929322 4.310906 4.184641 3.361434 2.619996 4.143345 4.186881 4.211085 0.000000 4.863611 4.253666 5.789858 2.207521 3.033734 3.248121 2.216894 1.106916 3.475900 2.638583 4.242637 3.224684 4.091476 3.249756 4.037535 2.557060 3.292902 4.693424 4.061823 4.043008 1.774690 0.000000 2.852282 5.292811 3.084049 2.190941 3.496759 3.920868 3.957652 2.862715 1.112162 2.877422 3.528134 4.603508 2.183590 4.277403 2.818325 5.330867 4.477752 2.144379 3.656697 5.012671 2.533311 3.628391 0.000000 3.418274 2.812299 5.129311 2.221180 3.341554 4.395759 4.074640 2.675516 3.294259 1.108451 5.127747 3.203023 4.615322 2.156761 2.139999 4.583570 5.284224 3.893204 3.969183 5.271968 3.121006 2.311848 3.274294 0.000000 4.409192 6.109170 3.119142 3.447974 2.690765 2.176087 3.554407 4.095821 3.045735 4.740708 1.107146 4.094397 2.187954 4.990532 5.208608 4.738358 4.029417 3.271477 2.277103 2.484073 4.513873 5.069676 4.056852 5.635653 0.000000 5.582825 7.052298 4.412730 3.860844 3.454100 2.206832 2.921927 3.817355 3.529842 5.382085 1.105864 4.873853 2.181161 5.831217 6.087441 4.169681 2.711892 4.364198 3.569353 2.519647 3.987591 4.839677 4.285175 6.031759 1.772752 0.000000 4.895254 2.943214 5.839088 2.975821 2.233760 2.959488 3.095441 3.138471 4.437342 3.070937 4.405266 1.105316 5.007109 2.147090 4.460458 2.750803 4.622564 4.972916 3.071326 3.106958 4.240229 2.909009 5.164536 3.423160 4.718240 5.166248 0.000000 4.347557 2.733917 5.160321 3.439150 2.237909 3.336280 4.179318 4.244798 4.552909 3.416665 4.452539 1.103091 5.150549 2.182232 4.354117 4.196831 5.665825 4.540104 2.388635 3.330659 5.298987 4.314697 5.460561 4.165675 4.335663 5.345208 1.772503 0.000000 4.630551 6.650904 3.860134 2.992887 3.644882 3.065465 3.039535 2.888548 2.164833 4.398406 2.196954 5.084243 1.104470 5.439753 4.861057 4.586582 2.838598 3.443176 3.914315 4.008261 2.461586 3.961488 2.339361 4.823968 3.072164 2.399816 5.434039 5.882107 0.000000 4.019039 6.774221 2.481855 3.488567 3.799078 3.535350 4.205589 4.085362 2.176344 4.731772 2.185388 5.312363 1.104482 5.644831 4.777519 5.729913 4.292745 2.619913 3.542314 4.345038 3.928179 5.161114 2.640599 5.451714 2.387701 2.609950 5.957046 5.871270 1.772673 0.000000 2.063600 2.697128 4.344964 3.503358 4.209212 5.639238 5.966531 4.755506 3.845136 2.194012 5.988681 4.054423 5.364783 2.695539 1.101494 6.670097 7.213051 3.344892 4.149726 6.446458 5.160273 4.759283 3.909718 2.612917 6.057116 7.058153 4.803002 4.533462 5.952016 5.798328 0.000000 2.116742 4.005553 3.933930 3.005140 4.243752 5.352543 5.432767 4.037481 2.891215 2.193715 5.429288 4.613569 4.418349 3.515263 1.106761 6.408814 6.393280 2.819289 4.323557 6.349255 4.068053 4.222278 2.497474 2.384851 5.715359 6.390525 5.259990 5.362966 4.777732 4.820983 1.804632 0.000000 7.029683 5.998698 7.482447 4.187866 4.192590 3.553300 2.199763 2.874088 5.336510 4.968334 4.780786 4.296509 5.277513 5.046167 6.446166 1.106795 2.678505 6.610454 5.265617 3.748114 3.405328 2.578190 5.702058 4.799005 5.666164 4.911388 3.506526 5.117302 4.994567 6.360234 7.139431 6.743601 0.000000 6.124658 4.615477 6.743429 3.550206 3.077590 2.874418 2.239481 2.846229 4.927714 4.121970 4.397122 2.752173 5.102961 3.730475 5.633244 1.101950 3.477009 5.891136 4.112779 2.907853 3.810878 2.554807 5.536362 4.196575 5.020068 4.819145 1.839209 3.438793 5.197901 6.160416 6.177858 6.196712 1.777945 0.000000 7.124930 6.236596 7.212143 4.453196 3.841575 2.863543 2.204801 3.553289 5.485478 5.447539 4.143928 4.040356 5.134436 5.240884 6.873586 1.106441 2.716856 6.565145 4.745670 2.537116 4.268892 3.651594 6.139210 5.623620 4.833812 4.148819 3.355935 4.568375 5.083048 6.122681 7.567249 7.362411 1.786195 1.780088 0.000000 7.056073 7.281158 6.953056 4.303019 4.642154 3.571437 2.192064 2.902691 4.782757 5.522151 4.032159 5.452048 4.218988 6.129465 6.711611 2.658105 1.106584 6.253744 5.528731 4.032034 2.720190 3.296832 4.960417 5.465455 5.109158 3.794466 5.061971 6.339511 3.533344 5.161086 7.648056 6.748100 2.383787 3.689178 3.002558 0.000000 7.125875 7.518271 6.606087 4.549188 4.336077 2.881434 2.203124 3.569272 4.897454 5.962010 3.188170 5.294353 3.956612 6.322280 7.111160 2.732104 1.106600 6.161426 5.031698 2.961903 3.708239 4.210096 5.398225 6.212796 4.115840 2.642673 5.020640 5.952935 3.556112 4.772681 8.047828 7.342077 3.050430 3.770086 2.506359 1.783847 0.000000 6.146463 7.233660 5.583989 3.764220 4.093188 2.934724 2.231708 2.864276 3.699912 5.225001 2.699855 5.317115 2.724484 5.995374 6.135077 3.475470 1.101877 5.094755 4.704533 3.576243 2.551782 3.747471 3.959022 5.451935 3.782805 2.349759 5.283536 6.136467 1.982745 3.521459 7.171093 6.153609 3.697347 4.395290 3.763801 1.779714 1.783496 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:16,17,11,13,12,15,8,6,9,5,10,14,18,7,4,2,3,1/E:(1,2)/CRV:12.3,13.3,16.1,17.1/rA:38OO1O1CCCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s4;s6;s5;s9s11;s2s10s12;s1s10;s7;s7;s1s3s9;s5;s6;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6224953 0.4433811 0.3149445 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= 11026 NPrTT= 55716 LenC2= 10422 LenP2D= 35285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.19D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.809069927714 -807.933446541310 -0.124376613596 -808.007446072850 -0.073999531539 -807.368332948139 0.639113124711 -808.168950817895 -0.800617869756 -808.212506458286 -0.043555640390 -808.216809583832 -0.004303125546 -808.217054298904 -0.000244715072 -808.217087794321 -0.000033495417 -808.217093501559 -0.000005707238 -808.217424444060 -0.000330942501 -808.217425532904 -0.000001088844 -808.217425339591 0.000000193313 -808.217425587220 -0.000000247629 -808.217425609852 -0.000000022631 -808.217425610706 -0.000000000854 -808.217425610946 -0.000000000240 -808.217425610961 -0.000000000015 -808.217425610956 0.000000000005 -808.217425611 19 8.042152008625e+02 -4.834931652394e+03 1.746631552324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908119. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.75D+02 4.99D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.52D+01 1.75D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.37D-01 5.00D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.78D-05 1.06D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.65D-09 4.01D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.44D-13 6.18D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.10D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.978 6.707 159.260 2.165 3.203 130.988 266.103 21.653 279.789 0.390 18.400 244.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3692.500S 2017-10-30T18:59:38.000+01:00 -18.80604 -18.77197 -18.75930 -10.02875 -10.00168 -9.97184 -9.93482 -9.93382 -9.93126 -9.92496 -9.91479 -9.91398 -9.91131 -9.90730 -9.90472 -9.90013 -9.89326 -9.89094 -1.00484 -0.96828 -0.93642 -0.81736 -0.75147 -0.73208 -0.71060 -0.68782 -0.66040 -0.62868 -0.62115 -0.61454 -0.57061 -0.54529 -0.52241 -0.50784 -0.49022 -0.46919 -0.46302 -0.44961 -0.43877 -0.43071 -0.42164 -0.40742 -0.39592 -0.39055 -0.38523 -0.37826 -0.37310 -0.36877 -0.36727 -0.35714 -0.34934 -0.34158 -0.33815 -0.33388 -0.32594 -0.32075 -0.31907 -0.30210 -0.28965 -0.28854 -0.28025 -0.27804 -0.27054 -0.26659 -0.25476 -0.22395 -0.21148 -0.08231 -0.05118 0.03270 0.05569 0.06629 0.06990 0.07438 0.07946 0.08868 0.09304 0.09802 0.10007 0.10573 0.11344 0.12055 0.12405 0.13583 0.13916 0.14226 0.14571 0.15063 0.15229 0.15978 0.16216 0.16403 0.17252 0.18018 0.18522 0.19006 0.19851 0.20340 0.20682 0.21888 0.22214 0.22611 0.23130 0.23290 0.24124 0.24962 0.25870 0.27230 0.28029 0.28502 0.30025 0.30310 0.30415 0.31302 0.32007 0.32521 0.32984 0.34298 0.35046 0.36509 0.37054 0.37104 0.37897 0.38660 0.38955 0.39715 0.40378 0.41437 0.42387 0.42984 0.44292 0.45051 0.45465 0.46371 0.47258 0.47637 0.48045 0.49296 0.50132 0.50627 0.51788 0.52811 0.53975 0.56905 0.57236 0.58709 0.60232 0.62396 0.64651 0.65555 0.67889 0.69832 0.72959 0.73845 0.74781 0.75496 0.79144 0.79922 0.82003 0.84992 0.85135 0.87417 0.89318 0.90938 0.91996 0.92543 0.95074 0.95377 0.96786 0.97741 0.99886 1.01809 1.02394 1.04381 1.06037 1.07456 1.08564 1.10218 1.11114 1.11742 1.12463 1.14102 1.15393 1.15616 1.18517 1.19575 1.21313 1.23640 1.23945 1.26724 1.29325 1.32356 1.33404 1.36335 1.41880 1.48503 1.49330 1.54733 1.56543 1.67556 1.72187 1.79885 22.37967 22.45319 22.48925 22.54585 22.56036 22.61083 22.62880 22.64696 22.65138 22.66192 22.67971 22.70126 22.70795 22.71393 22.74555 41.51104 41.53974 41.56327 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.198094 -0.172340 -0.208333 0.361077 -0.144341 -0.186390 0.412063 -0.655074 -0.310855 -0.337760 -0.498360 -0.629502 -0.473935 0.132353 -0.370836 -0.774380 -0.790811 0.171938 0.267088 0.228640 0.227231 0.227593 0.252129 0.264436 0.232962 0.224056 0.241074 0.266371 0.206472 0.246445 0.267699 0.213765 0.216040 0.215534 0.217622 0.215177 0.215486 0.227760 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 O O O C C C C C C C C C C C C C C C -0.198094 -0.172340 -0.208333 0.361077 0.122748 0.042249 0.412063 -0.200250 -0.058727 -0.073324 -0.041342 -0.122056 -0.021018 0.132353 0.110628 -0.125184 -0.132387 0.171938 0.00000 -1.95627788e+00 3.92526915e-01 1.24126627e+00 1.68977860e+02 6.70721739e+00 1.59259931e+02 2.16508533e+00 3.20304806e+00 1.30988325e+02 -10.6618 -0.0007 -0.0006 0.0005 8.6246 19.6339 57.6678 89.0831 106.6349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.6501 89.0766 106.5604 139.6656 173.7682 193.5931 199.6484 243.7450 258.9623 274.0513 278.5314 298.9326 335.1135 338.8624 374.9055 383.1822 396.7059 425.3677 442.5313 472.5815 496.8989 520.3910 538.0619 572.8292 607.6193 611.8756 644.1542 664.8064 720.7131 751.0388 769.8105 774.2489 824.2995 831.0091 844.8138 862.4417 895.4692 919.8349 925.0992 935.5616 953.6657 964.8933 981.4092 1000.2946 1012.2485 1030.5305 1045.9497 1054.2664 1069.7744 1075.0293 1084.2981 1096.6297 1120.6852 1130.8843 1143.0970 1159.5191 1171.5155 1189.9603 1207.5372 1210.3668 1213.5045 1232.3321 1241.7473 1246.7526 1261.9729 1272.1407 1277.5989 1280.5002 1291.8239 1306.2210 1324.1150 1342.0530 1348.1478 1360.9176 1371.3493 1381.2599 1402.3549 1432.1815 1456.7151 1465.6378 1468.7804 1473.4620 1475.4302 1479.9269 1488.9290 1496.9507 1659.1898 1664.0024 2949.9977 2975.9363 2978.1583 2981.7908 2986.9803 2988.1650 2989.7048 3008.1683 3009.1522 3012.1518 3014.9792 3035.9040 3044.6627 3057.6885 3064.8533 3067.2048 3078.4562 3093.1460 3097.0003 3100.6277 7.4390 6.6618 2.8225 3.0161 2.5974 1.4637 3.1097 1.2474 3.5782 2.4838 2.4863 3.1308 2.2275 2.4529 2.2732 3.0229 5.4747 3.1358 2.8602 3.6090 3.5998 3.7535 4.5164 4.1487 4.3800 3.5811 3.2148 3.1692 3.1771 4.0547 3.3990 2.9124 3.8039 2.3544 2.7081 2.1643 2.0767 2.5566 2.8285 1.6111 1.9833 1.8336 2.2221 1.4546 2.0507 3.2155 2.0331 1.7994 3.8652 2.7043 1.9381 1.7619 2.3499 1.8227 1.6503 1.5081 1.6125 2.2323 1.9063 1.5997 1.6738 1.5316 1.5554 1.7012 1.7858 1.6516 1.7830 1.3487 1.6660 1.6181 1.6341 1.3809 1.3483 1.2844 1.2932 1.1959 1.1978 1.0872 1.0704 1.0593 1.0658 1.0617 1.0783 1.0771 1.0636 1.0569 11.7636 11.6267 1.0809 1.0379 1.0472 1.0555 1.0778 1.0813 1.0648 1.0678 1.0759 1.0706 1.0619 1.1035 1.0990 1.0990 1.0982 1.1018 1.0993 1.0954 1.0951 1.1019 0.0146 0.0311 0.0189 0.0347 0.0462 0.0323 0.0730 0.0437 0.1414 0.1099 0.1136 0.1648 0.1474 0.1660 0.1882 0.2615 0.5076 0.3343 0.3300 0.4749 0.5237 0.5989 0.7704 0.8021 0.9528 0.7899 0.7859 0.8253 0.9723 1.3475 1.1868 1.0286 1.5228 0.9579 1.1388 0.9485 0.9811 1.2745 1.4262 0.8308 1.0628 1.0058 1.2610 0.8576 1.2380 2.0119 1.3105 1.1784 2.6062 1.8414 1.3425 1.2484 1.7388 1.3734 1.2705 1.1946 1.3039 1.8624 1.6377 1.3808 1.4522 1.3704 1.4130 1.5580 1.6756 1.5748 1.7147 1.3030 1.6381 1.6266 1.6880 1.4654 1.4439 1.4016 1.4329 1.3443 1.3878 1.3139 1.3382 1.3407 1.3547 1.3581 1.3830 1.3900 1.3892 1.3954 19.0801 18.9676 5.5420 5.4159 5.4723 5.5291 5.6658 5.6888 5.6075 5.6932 5.7400 5.7229 5.6871 5.9921 6.0027 6.0541 6.0777 6.1074 6.1383 6.1750 6.1884 6.2413 4.8798 3.7560 0.9813 0.3503 0.8083 0.2818 2.1179 0.1634 2.1628 5.3131 0.9565 1.9525 4.2301 0.8595 0.1147 2.6701 0.9230 2.4209 1.4313 9.0728 0.3829 1.4244 1.9458 2.0335 8.8670 3.9950 1.4871 1.2414 1.1815 0.6727 1.6468 6.4452 6.6231 1.3194 14.3306 5.6500 3.0782 5.2328 20.6238 9.6643 9.5602 2.1127 3.1705 1.0803 5.1949 16.8403 19.1002 2.4905 132.7478 26.3366 2.8311 16.5465 11.2567 21.0780 29.5868 2.7013 6.0619 18.6449 12.4922 11.9634 5.1830 0.4195 10.0893 17.5348 3.6478 12.2089 0.9748 6.9506 4.7244 10.4271 9.3404 0.4728 2.2660 0.8181 0.1828 10.5091 16.9688 16.9401 3.9823 9.5193 12.7372 24.7043 12.3989 20.1886 3.4683 3.7859 285.8370 138.1266 19.1469 21.7778 30.9719 45.5318 15.4318 5.9965 20.4422 41.7311 66.9024 25.0474 12.3512 25.3479 36.2398 3.3817 61.7840 18.5368 10.8408 45.0138 33.5212 5.8482 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