Gaussian 09 GINC-KIMIK2021 CBGUSER 000201321 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,19,10,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52OONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s12;s2s13;s12;s13;s3s16;s15s17;s2;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20275.inp" -scrdir="/scratch/" chk=000201321.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 000201321 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 10 12 14 19 17 51 52 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 38 13 15 14 16 39 40 18 41 17 42 18 43 20 44 45 21 46 47 48 49 50 1.4566 1.3921 1.4514 1.4502 1.4222 1.0112 1.0106 1.5341 1.5348 1.1066 1.1071 1.5334 1.106 1.118 1.533 1.1059 1.114 1.5353 1.1068 1.1069 1.5279 1.109 1.1083 1.5272 1.1077 1.1076 1.1068 1.1008 1.0956 1.0958 1.0959 1.4099 1.4002 1.5027 1.3948 1.1085 1.1051 1.3935 1.0879 1.4112 1.0896 1.4106 1.087 1.5295 1.1032 1.1025 1.5226 1.1077 1.1201 1.0964 1.0969 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 14 17 17 51 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 1 8 8 34 9 9 9 36 36 37 1 1 13 12 12 14 2 2 2 13 13 39 12 12 18 13 13 17 3 3 16 15 15 17 2 2 2 20 20 44 19 19 19 21 21 46 20 20 20 48 48 49 1 2 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 19 51 52 52 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 13 15 15 14 16 16 13 39 40 39 40 40 18 41 41 17 42 42 16 18 18 17 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 116.0347 113.3429 115.2607 115.3602 111.175 111.2598 110.0188 109.6004 109.9625 109.9306 105.9301 111.6512 110.1252 109.2801 110.1244 109.781 105.7032 111.3499 109.9015 109.8279 110.4634 109.6041 105.5311 111.4705 109.9582 109.9771 109.8096 109.7447 105.7207 113.2719 109.5259 110.1046 109.0514 108.7179 105.8981 111.7532 109.8207 109.8371 109.7269 109.7132 105.8171 110.0458 101.1389 110.8374 111.6325 112.7764 109.8258 111.1921 111.6163 111.5795 107.457 107.4119 107.3564 117.302 121.0087 121.4692 120.45 118.8304 120.7196 104.3896 109.8623 108.7728 111.8448 111.8975 109.8976 119.4886 120.024 120.4846 120.1757 119.1192 120.7013 119.6885 119.9479 120.2175 119.8138 119.8342 120.344 103.1607 109.2937 109.0646 112.4148 112.6719 109.9581 111.4927 109.516 108.7958 110.9261 110.5791 105.3283 111.7536 110.9226 111.8392 107.1478 107.6352 107.3001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 19 19 19 14 14 14 51 51 52 52 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 15 15 1 1 13 13 12 12 12 16 16 16 12 12 14 14 12 12 41 41 13 13 42 42 3 3 16 16 2 2 2 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 12 12 14 14 14 19 19 19 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 34 35 13 15 13 39 40 20 44 45 16 18 16 18 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 14 16 14 16 18 41 18 41 2 39 40 2 39 40 17 42 17 42 17 43 17 43 3 18 3 18 15 43 15 43 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 95.9084 -145.9401 -29.5292 -122.0274 63.2866 -171.7592 -51.6847 68.6458 177.4309 57.6456 -62.5936 25.8497 -158.5328 157.5826 -26.7999 -177.203 -54.5389 61.1551 -55.0861 67.578 -176.728 61.0063 -176.3296 -60.6356 -172.5807 64.6866 -50.9873 65.2698 -57.4629 -173.1368 -50.9821 -173.7148 70.6113 -177.9205 60.0561 -55.9664 59.415 -62.6084 -178.6309 -56.5686 -178.592 65.3855 -167.8059 70.2206 -45.8391 -45.3965 -167.37 76.5702 70.4707 -51.5028 -167.5626 -179.5797 58.4067 -57.5719 -57.4705 -179.4842 64.5372 58.332 -63.6817 -179.6603 -78.9434 169.5917 45.3814 43.2948 -68.1702 167.6195 158.3185 46.8536 -77.3568 -179.9152 -59.9335 60.1852 -57.8476 62.1341 -177.7472 58.006 177.9877 -61.8936 4.7894 -175.2741 179.4494 -0.6142 175.2968 -4.0905 0.8338 -178.5536 122.8588 4.1243 -119.6768 -57.0765 -175.8109 60.388 0.0411 -179.2541 179.9774 0.6822 -0.4734 -179.449 178.9111 -0.0645 175.909 0.3034 -4.8071 179.5873 -175.6796 3.2907 -0.0855 178.8848 -179.1567 57.6946 -56.9439 -61.5434 175.3079 60.6694 63.378 -59.7708 -174.4092 60.2673 179.7663 -60.4846 -177.3916 -57.8926 61.8565 -60.9121 58.5869 178.336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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 52 52 52 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= 17766 NPrTT= 88105 LenC2= 15540 LenP2D= 47540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00260 0.00282 0.00296 0.00314 0.00346 0.00383 0.00404 0.00431 0.00488 0.00578 0.00776 0.01067 0.01172 0.01355 0.01555 0.01791 0.01968 0.02033 0.02059 0.02079 0.02109 0.02171 0.02491 0.02994 0.03422 0.03429 0.03449 0.03481 0.03618 0.03667 0.04590 0.04738 0.04779 0.04782 0.04803 0.04808 0.04859 0.04895 0.05440 0.05486 0.05525 0.05561 0.05593 0.05785 0.05936 0.06403 0.07391 0.07719 0.08283 0.08370 0.08405 0.08429 0.08473 0.08517 0.08637 0.10905 0.11358 0.11488 0.12142 0.12253 0.12289 0.12292 0.12351 0.12467 0.12846 0.13443 0.13811 0.14176 0.15859 0.15886 0.15982 0.15985 0.16004 0.16007 0.16016 0.16022 0.16040 0.16065 0.16291 0.19655 0.21536 0.21854 0.21917 0.21942 0.22018 0.22177 0.22428 0.22756 0.23374 0.23810 0.24230 0.24904 0.25208 0.25340 0.25657 0.28953 0.29049 0.29058 0.29154 0.29408 0.29489 0.29754 0.30182 0.30803 0.31468 0.31704 0.31779 0.32205 0.32431 0.32721 0.32804 0.32831 0.32858 0.32874 0.32917 0.32938 0.32946 0.32963 0.32989 0.33036 0.33052 0.33317 0.33374 0.33475 0.33528 0.33965 0.34044 0.34107 0.34140 0.34154 0.34169 0.34709 0.34773 0.34914 0.35233 0.35637 0.38915 0.39601 0.41433 0.41561 0.43256 0.44564 0.45043 0.45769 0.45821 0.46596 0.50436 0.55314 0.63756 RFO step: Lambda=-3.28692462D-08. 1 2 0.00161445 0.00000078 0.00000046 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.77983 2.66318 2.80101 2.77351 2.64932 1.91779 1.91784 2.92050 2.91866 2.09897 2.09872 2.92005 2.09804 2.09884 2.91921 2.09831 2.09158 2.92149 2.09831 2.09853 2.89566 2.09382 2.09662 2.91800 2.09715 2.09623 2.09906 2.09930 2.08947 2.09116 2.09106 2.69146 2.67061 2.85299 2.66190 2.09692 2.10145 2.66846 2.06761 2.69109 2.07457 2.68356 2.07316 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2.10867 1.90009 1.90205 1.90486 1.92346 1.93241 1.90065 2.10081 2.10770 2.07466 2.12630 2.07049 2.08625 2.10726 2.11517 2.06075 2.10781 2.08479 2.09058 1.87894 1.91881 1.92764 1.92963 1.92896 1.88030 1.95888 1.89655 1.89177 1.92588 1.92543 1.86236 1.94231 1.93592 1.94373 1.87938 1.87979 1.87988 2.95846 -1.21905 0.86276 -2.95221 0.20442 -2.89869 -0.80022 1.27345 3.12426 1.02117 -1.05147 0.04569 -3.09948 3.11824 -0.02693 3.12837 -1.01926 0.99815 -1.01747 1.11809 3.13550 1.00399 3.13956 -1.12622 -3.11124 1.04040 -0.99002 1.03823 -1.09332 -3.12374 -0.98734 -3.11889 1.13388 -3.11525 1.03689 -0.98604 1.03205 -1.09899 -3.12192 -0.98620 -3.11724 1.14301 3.06787 0.95105 -1.09927 -1.08304 3.08333 1.03301 0.93405 -1.18276 3.05010 -3.13711 1.01349 -1.00448 -1.00488 -3.13747 1.12775 1.01515 -1.11744 -3.13541 -1.11262 3.08215 0.96724 1.01587 -1.07255 3.09573 3.03591 0.94750 -1.16741 -3.14114 -1.04242 1.04386 -1.01364 1.08509 -3.11183 1.01341 3.11214 -1.08478 0.02855 -3.11818 -3.12737 0.00909 3.12600 -0.00920 0.00000 -3.13520 1.43109 -0.65410 -2.75803 -1.70528 2.49271 0.38879 -0.01394 -3.13714 3.12248 -0.00072 -0.00462 3.13911 3.13070 -0.00876 -3.13571 0.00935 -0.01267 3.13239 -3.13805 0.00140 0.00006 3.13951 -3.12878 1.01964 -0.99790 -1.03253 3.11590 1.09835 1.04778 -1.08698 -3.10453 1.04623 3.13817 -1.05149 -3.11893 -1.02699 1.06653 -1.06538 1.02656 3.12009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.009018 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.389220e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 10 12 14 19 17 51 52 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 38 13 15 14 16 39 40 18 41 17 42 18 43 20 44 45 21 46 47 48 49 50 1.471 1.4093 1.4822 1.4677 1.402 1.0149 1.0149 1.5455 1.5445 1.1107 1.1106 1.5452 1.1102 1.1107 1.5448 1.1104 1.1068 1.546 1.1104 1.1105 1.5323 1.108 1.1095 1.5441 1.1098 1.1093 1.1108 1.1109 1.1057 1.1066 1.1065 1.4243 1.4132 1.5097 1.4086 1.1096 1.112 1.4121 1.0941 1.4241 1.0978 1.4201 1.0971 1.5326 1.1152 1.1156 1.5444 1.1062 1.1066 1.107 1.1049 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 14 17 17 51 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 1 8 8 34 9 9 9 36 36 37 1 1 13 12 12 14 2 2 2 13 13 39 12 12 18 13 13 17 3 3 16 15 15 17 2 2 2 20 20 44 19 19 19 21 21 46 20 20 20 48 48 49 1 2 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 19 51 52 52 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 13 15 15 14 16 16 13 39 40 39 40 40 18 41 41 17 42 42 16 18 18 17 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 118.1652 111.9313 120.7636 120.7804 118.341 112.9508 109.3391 109.1721 109.7108 109.2207 106.2232 113.5955 109.324 109.0738 109.2886 109.1953 106.0908 113.1768 109.3797 109.8625 109.3054 108.5714 106.3117 113.2616 109.3658 109.3504 109.2477 109.1741 106.1974 112.9047 109.7624 110.1923 108.5797 108.3041 106.9008 113.0384 109.0765 109.1493 109.5939 109.5568 106.1945 106.6924 109.7202 109.4942 111.2666 110.8971 108.7434 111.5794 110.9766 110.9299 107.8013 107.8043 107.5786 115.8868 124.2712 119.8364 120.0614 119.1227 120.8152 108.8675 108.9748 109.1337 110.2104 110.7195 108.9052 120.3671 120.765 118.867 121.828 118.6309 119.5328 120.7379 121.1907 118.071 120.7704 119.4479 119.7816 107.6539 109.9419 110.4484 110.558 110.5204 107.7324 112.2387 108.6632 108.3888 110.3459 110.3179 106.7046 111.2863 110.919 111.3705 107.6797 107.7038 107.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 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 12 12 12 10 10 19 19 19 14 14 14 51 51 52 52 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 15 15 1 1 13 13 12 12 12 16 16 16 12 12 14 14 12 12 41 41 13 13 42 42 3 3 16 16 2 2 2 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 12 12 14 14 14 19 19 19 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 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53.5142 -67.7741 174.7565 -179.7246 58.0902 -57.5345 -57.5563 -179.7415 64.6338 58.1803 -64.0048 -179.6296 -63.7566 176.5917 55.4141 58.1995 -61.4522 177.3703 173.9366 54.2848 -66.8927 -179.963 -59.7158 59.8178 -58.0678 62.1794 -178.2871 58.0753 178.3225 -62.1439 1.6364 -178.6524 -179.1884 0.5229 179.1035 -0.5371 0.0014 -179.6392 81.9733 -37.4965 -158.0529 -97.733 142.7971 22.2408 -0.7999 -179.7494 178.9091 -0.0404 -0.2705 179.8556 179.3769 -0.497 -179.6706 0.5324 -0.7303 179.4727 -179.7859 0.0876 0.0102 179.8837 -179.2509 58.4336 -57.1612 -59.1434 178.5411 62.9463 60.046 -62.2695 -177.8643 59.9561 179.8143 -60.2367 -178.6883 -58.8301 61.1189 -61.0294 58.8288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,19,10,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52OONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s12;s2s13;s12;s13;s3s16;s15s17;s2;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3732653 0.1523444 0.1410017 -9.93349 -9.93118 -9.92912 -9.89638 -9.89227 -9.89139 -9.88631 -9.88499 -9.88401 -9.88081 -9.87854 -9.87746 -9.87722 -9.87426 -9.87158 -9.87083 -0.95209 -0.93189 -0.83275 -0.76124 -0.72740 -0.71266 -0.70690 -0.68524 -0.67485 -0.64934 -0.62817 -0.61438 -0.57939 -0.57649 -0.54095 -0.52795 -0.52666 -0.51464 -0.50776 -0.50499 -0.46945 -0.45949 -0.44430 -0.43369 -0.42890 -0.41664 -0.40880 -0.40145 -0.39354 -0.38996 -0.38290 -0.37661 -0.37177 -0.36910 -0.36423 -0.35415 -0.35110 -0.34503 -0.33436 -0.32597 -0.31982 -0.31752 -0.31723 -0.31358 -0.30482 -0.29584 -0.29203 -0.28971 -0.28342 -0.27905 -0.27566 -0.26881 -0.26064 -0.25433 -0.24981 -0.24667 -0.21485 -0.21017 -0.19373 -0.15644 -0.03009 -0.00455 0.05604 0.05838 0.06551 0.08128 0.09124 0.09322 0.10205 0.10576 0.11029 0.11287 0.11873 0.12219 0.12521 0.13004 0.13204 0.13676 0.13748 0.14633 0.15160 0.15297 0.15969 0.15993 0.17150 0.17216 0.17481 0.17817 0.18337 0.18535 0.18795 0.18892 0.19043 0.19612 0.19801 0.20077 0.20633 0.21187 0.21526 0.22021 0.22394 0.23054 0.23349 0.23846 0.24324 0.24457 0.25499 0.25928 0.26700 0.27086 0.27637 0.27839 0.28072 0.28650 0.29275 0.29628 0.30104 0.30419 0.30601 0.31213 0.31800 0.32613 0.33045 0.33418 0.34111 0.34814 0.35058 0.35699 0.36514 0.36702 0.37472 0.38410 0.38811 0.39130 0.40001 0.40105 0.40606 0.40796 0.42201 0.42978 0.43751 0.43911 0.44323 0.45443 0.45499 0.46127 0.47234 0.47752 0.48108 0.48667 0.50376 0.50896 0.51725 0.51944 0.52389 0.53723 0.53928 0.54111 0.56287 0.58285 0.59071 0.60050 0.61651 0.63059 0.65583 0.65914 0.66708 0.67999 0.69974 0.72223 0.76666 0.77250 0.79880 0.81987 0.83620 0.86054 0.87214 0.88911 0.90352 0.91430 0.92769 0.93526 0.94288 0.95443 0.95772 0.96770 0.97714 0.98813 1.00060 1.00508 1.01648 1.02454 1.03284 1.03642 1.04878 1.06506 1.07106 1.07862 1.08501 1.09195 1.09681 1.10291 1.10847 1.11006 1.12948 1.13584 1.16869 1.17751 1.18411 1.19131 1.20736 1.21219 1.22085 1.22636 1.23521 1.24958 1.27909 1.28848 1.30769 1.32399 1.35992 1.38141 1.40039 1.42779 1.44306 1.48445 1.52630 1.56055 1.79161 1.81416 22.33155 22.50348 22.51576 22.55417 22.56259 22.59313 22.60105 22.60859 22.63283 22.63917 22.66371 22.68161 22.68724 22.70061 22.71068 22.71438 22.73290 22.81745 31.50960 41.55814 41.59658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.3799 0.0732 -1.4150 1.9778 -139.8495 -120.4315 -120.3799 0.3825 11.4339 1.1915 -12.9625 6.4555 6.5071 0.3825 11.4339 1.1915 -70.9789 -9.2687 -31.4486 -47.8849 -12.8425 -32.4149 -66.7125 18.7950 -1.4368 -2.0706 -8260.1623 -2352.1376 -1497.6530 -333.3704 160.6517 -397.0039 7.6300 211.5276 7.9762 -1672.3296 -1432.7690 -643.5764 51.9341 36.0362 -181.6775 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 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,19,10,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52OONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s12;s2s13;s12;s13;s3s16;s15s17;s2;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4896005 0.1152165 0.0970406 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= 264 264 264 264 264 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17766 NPrTT= 88105 LenC2= 14719 LenP2D= 44404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.36D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -907.973290905157 -908.132931224466 -0.159640319308 -908.441248706730 -0.308317482264 -908.442021123375 -0.000772416645 -908.451568894420 -0.009547771045 -908.451965389624 -0.000396495204 -908.452009188452 -0.000043798828 -908.452013118198 -0.000003929746 -908.452357706278 -0.000344588081 -908.452357817820 -0.000000111541 -908.452357920344 -0.000000102524 -908.452358047638 -0.000000127295 -908.452358055036 -0.000000007398 -908.452358055275 -0.000000000238 -908.452358055315 -0.000000000040 -908.452358055308 0.000000000007 -908.452358055 16 9.045351214692e+02 -5.632322036786e+03 2.060698571155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 939524096 MDV= 250017471 LenX= 250017471 LenY= 249943046 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42882956e-01 2.88135026e-02 -5.56713344e-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 43 44 45 46 47 48 49 50 51 52 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005148019 0.001760482 0.007920954 0.002103762 0.002443580 -0.008334994 0.008845121 -0.006170609 0.002756936 -0.004779497 0.002912137 -0.004057372 0.001859961 0.000511393 0.003834616 -0.001924581 0.005606802 0.002802641 -0.002823454 0.003429464 -0.004427979 0.000977560 -0.005475497 -0.000750880 0.001306830 -0.000018152 -0.000235827 -0.000493306 -0.010547785 0.020437048 0.003210969 0.003594282 -0.003774324 -0.002874608 0.007418964 0.003151700 -0.004783624 -0.005699613 0.008520544 -0.001482743 -0.003031239 -0.001425214 0.000888415 -0.003579636 -0.001012514 -0.002932593 0.002253087 -0.003509240 -0.008850933 0.012878581 -0.008771008 -0.001272284 0.000153492 -0.003865791 -0.000454473 0.002172827 -0.016435596 0.002660783 -0.001778775 -0.001606465 0.007078631 0.003424863 -0.001937688 0.000850677 -0.002186687 -0.000738766 0.000125064 0.001577093 0.001938594 -0.000015566 -0.001862898 -0.001796093 0.003986331 -0.011498599 -0.003444965 0.000553393 -0.002760628 -0.001625874 0.004300114 -0.004098566 -0.000600041 0.000506322 -0.001763778 -0.001383780 0.000105329 0.001687199 0.001842970 -0.001677414 -0.001812327 0.000351880 0.001125725 -0.002059537 -0.001540769 -0.000722775 0.000693253 0.001180372 -0.000655796 -0.001205943 -0.000399903 0.005920768 -0.005807286 -0.003370726 0.001448579 -0.002111943 -0.003872776 0.003249826 0.004533817 -0.004622208 0.001544102 0.002071820 0.006524956 0.002131342 -0.006415295 -0.001304124 -0.004732310 -0.000073311 0.000303611 -0.003591052 0.001199857 0.004456460 -0.001559298 -0.004861477 0.000728271 0.000230522 0.004234623 -0.000805778 -0.004112604 -0.001639023 -0.004872807 0.004858011 -0.002161105 0.005406319 0.001865998 0.005306335 0.006307795 -0.001508069 0.000031685 0.002820730 -0.004453290 0.010922733 0.010299869 0.002471770 -0.004851336 0.003841406 0.004351796 0.002374891 -0.003181068 -0.002095903 0.004881837 0.004169874 0.001934943 0.011603688 0.001872509 -0.007548453 -0.006207741 -0.007765485 0.020437048 0.004702156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.476000071212 -908.476033212650 -0.000033141438 -908.476032970405 0.000000242244 -908.476033294631 -0.000000324225 -908.476033299936 -0.000000005305 -908.476033303045 -0.000000003109 -908.476033303277 -0.000000000233 -908.476033303255 0.000000000023 -908.476033303 8 9.036636281039e+02 -5.452020131967e+03 1.971212074973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 939524096 MDV= 250017471 LenX= 250017471 LenY= 249943046 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769937 -18.740305 -13.995385 -9.942021 -9.940219 -9.936324 -9.927075 -9.924932 -9.897733 -9.893271 -9.891748 -9.889856 -9.889792 -9.883213 -9.882042 -9.880638 -9.880426 -9.879953 -9.879654 -9.877480 -9.875355 -0.946712 -0.907069 -0.827123 -0.754207 -0.723697 -0.705414 -0.700715 -0.679490 -0.672261 -0.645065 -0.622993 -0.610438 -0.576846 -0.573985 -0.543560 -0.522892 -0.517937 -0.514891 -0.506140 -0.503321 -0.468389 -0.465340 -0.446863 -0.420496 -0.417233 -0.415510 -0.408687 -0.402234 -0.392585 -0.386159 -0.374531 -0.370054 -0.368515 -0.360632 -0.357383 -0.354372 -0.343552 -0.342145 -0.331839 -0.324706 -0.319156 -0.314685 -0.310768 -0.307567 -0.301152 -0.290847 -0.288772 -0.286186 -0.279394 -0.277309 -0.271935 -0.271580 -0.266895 -0.263301 -0.252845 -0.246157 -0.221307 -0.210918 -0.184217 -0.147470 -0.029564 0.002045 0.057195 0.062391 0.069196 0.079275 0.087722 0.091947 0.097905 0.104460 0.108384 0.111359 0.115596 0.118950 0.124691 0.130278 0.132720 0.138156 0.143096 0.150318 0.154611 0.158061 0.158907 0.162955 0.166512 0.170141 0.174227 0.175919 0.179168 0.184532 0.185078 0.187313 0.188855 0.191424 0.195698 0.199955 0.203136 0.208602 0.211264 0.213650 0.218334 0.225532 0.229248 0.233691 0.236281 0.241906 0.250568 0.253099 0.254697 0.263867 0.268017 0.273618 0.281959 0.285562 0.288008 0.295083 0.297355 0.303041 0.305546 0.312341 0.313097 0.322602 0.326530 0.330937 0.334146 0.340095 0.347692 0.352358 0.358752 0.365063 0.370937 0.377778 0.379792 0.381459 0.383099 0.392894 0.397805 0.402378 0.412080 0.415517 0.420724 0.422681 0.427125 0.434001 0.443500 0.445278 0.447341 0.465162 0.468336 0.472853 0.481961 0.487602 0.498267 0.508573 0.512913 0.520869 0.522639 0.537303 0.543250 0.551217 0.561781 0.571935 0.586562 0.607788 0.637528 0.663606 0.669748 0.690412 0.697702 0.742189 0.751120 0.774041 0.804797 0.828525 0.836900 0.857967 0.871165 0.882340 0.895553 0.901628 0.916433 0.919590 0.926916 0.946168 0.952538 0.959100 0.971291 0.978545 0.984402 0.991616 1.000566 1.009977 1.020176 1.030404 1.034876 1.050047 1.055113 1.064641 1.078977 1.088034 1.090100 1.104399 1.114877 1.119693 1.132916 1.146026 1.159544 1.162116 1.165985 1.170965 1.177321 1.190090 1.193451 1.205345 1.214974 1.238297 1.270253 1.283364 1.290961 1.302712 1.329285 1.340638 1.362943 1.407337 1.434903 1.452702 1.479693 1.552990 1.813842 1.836828 22.327614 22.491833 22.511186 22.541913 22.554078 22.590924 22.599154 22.603598 22.627338 22.639688 22.654984 22.666961 22.676732 22.684429 22.699109 22.708293 22.727766 22.806167 31.505786 41.562631 41.591527 29.116051 29.118027 22.047385 15.958919 15.955446 15.957488 15.958122 15.959547 15.953872 15.954561 15.955005 15.957061 15.954178 15.958871 15.957868 15.958253 15.958415 15.957602 15.957940 15.957678 15.957734 2.511011 2.467057 1.839251 1.602990 1.351778 1.406894 1.437523 1.538976 1.479777 1.685091 1.511958 1.583683 1.488945 1.590190 1.464403 1.532771 1.514591 1.331406 1.155345 1.308668 1.299652 1.367144 1.540494 0.941461 1.441186 0.997645 1.110063 1.206725 1.012641 1.249737 1.199989 1.074063 1.224952 1.228064 1.105615 1.166615 1.214187 1.297715 1.103223 1.264027 1.131083 1.369765 1.267036 1.349197 1.371223 1.370414 1.334850 1.224462 1.189072 1.162911 1.174175 1.261252 1.171221 1.504534 1.635992 2.092532 1.697955 1.271300 2.176341 1.718971 1.472594 1.718861 1.538300 1.012915 1.386797 1.727606 1.094574 1.172115 1.063426 1.095871 1.252901 1.278280 1.396662 1.252609 1.270660 1.120929 1.197477 1.418823 1.179422 0.945690 1.326775 1.200162 1.260096 1.068094 1.280273 1.344164 1.313722 1.325733 1.123085 1.198283 1.063061 1.230731 1.274899 1.324682 1.210230 1.346040 1.095125 1.428967 1.450279 1.427580 1.610823 1.372636 1.536711 1.518891 1.403373 1.502960 1.373240 1.268705 1.440640 1.561639 1.332576 1.350435 1.301606 1.461161 1.505643 1.398994 1.361908 1.174308 1.324519 1.405304 1.339567 1.500545 1.500184 1.592093 1.518584 1.550265 1.409782 1.511936 1.517417 1.750418 1.710144 1.806738 1.615167 1.560886 2.007962 1.717243 2.056393 2.102065 1.765037 1.812475 1.831596 2.043171 1.996461 2.326817 2.230658 2.234370 2.071914 2.027071 2.203461 1.985947 2.060777 2.298175 2.201309 2.532682 2.150641 1.984184 2.358271 1.880627 2.237957 1.658760 1.620660 1.787891 2.101167 2.055653 3.226713 2.236336 2.231734 2.000309 2.363227 1.751155 2.318355 2.333961 2.488419 2.751161 2.771818 2.982804 2.625026 3.027075 2.936737 3.002115 3.033506 2.711710 2.991900 2.973154 2.989649 2.987744 2.956761 2.847704 2.955525 2.951388 2.830100 2.857582 2.982709 2.817681 2.896899 2.823033 2.948392 2.628150 2.681601 2.580234 2.607742 2.669863 2.607790 2.766712 2.715868 2.601363 2.682954 2.654117 2.633192 2.723782 2.665987 2.609440 2.672185 2.668671 2.660673 2.676481 2.813794 2.760031 2.853230 2.791006 2.796959 2.989812 2.862481 3.158130 2.955620 3.114013 3.185318 2.863595 5.112786 5.404464 57.408353 57.413340 57.407029 57.408993 57.412835 57.410494 57.400802 57.402334 57.405065 57.392217 57.393564 57.381779 57.381360 57.395910 57.380574 57.371796 57.395787 57.384227 80.071072 105.845688 105.841490 9.036636281039D+02 PT18177.100S Sat Nov 4 04:03:28 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13226 0.85946 0.93639 0.90179 1.21091 1.11807 1.12889 0.38279 0.26294 0.35328 1.13238 0.85936 0.94213 0.92257 1.03618 1.26680 1.12002 0.22097 0.40058 0.37646 1.15921 0.83115 0.82832 0.79144 1.14963 0.97759 0.98647 0.47797 0.19710 0.24695 1.17429 0.81418 0.72337 0.61895 0.87449 0.89652 0.89085 0.08166 0.17655 0.15250 1.17428 0.81412 0.72225 0.62933 0.87056 0.89950 0.89222 0.06739 0.13616 0.15038 1.17425 0.81417 0.72002 0.64101 0.87285 0.92425 0.87632 0.06865 0.17470 0.11643 1.17429 0.81421 0.72500 0.60513 0.87428 0.89483 0.89161 0.08084 0.15726 0.14840 1.17428 0.81417 0.72621 0.61007 0.86877 0.90387 0.89595 0.06180 0.18252 0.14765 1.17429 0.81426 0.72473 0.60223 0.86776 0.89677 0.89539 0.05980 0.16359 0.16054 1.17443 0.81404 0.74648 0.63222 0.83611 0.78537 0.96354 0.08173 0.10832 0.20643 1.17423 0.81433 0.72652 0.67214 0.87590 0.92138 0.92138 0.13799 0.23338 0.23314 1.17435 0.81384 0.76441 0.34494 0.86510 0.89556 0.80648 0.14989 -0.01742 0.07150 1.17432 0.81384 0.75516 0.39581 0.82928 0.91290 0.87448 0.08857 -0.17236 -0.05579 1.17434 0.81407 0.74027 0.68414 0.80751 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251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76994 -18.74031 -13.99539 -9.94202 -9.94022 -9.93632 -9.92708 -9.92493 -9.89773 -9.89327 -9.89175 -9.88986 -9.88979 -9.88321 -9.88204 -9.88064 -9.88043 -9.87995 -9.87965 -9.87748 -9.87536 -0.94671 -0.90707 -0.82712 -0.75421 -0.72370 -0.70541 -0.70072 -0.67949 -0.67226 -0.64507 -0.62299 -0.61044 -0.57685 -0.57398 -0.54356 -0.52289 -0.51794 -0.51489 -0.50614 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 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AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,19,10,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52OONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s12;s2s13;s12;s13;s3s16;s15s17;s2;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201321 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,19,10,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52OONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s12;s2s13;s12;s13;s3s16;s15s17;s2;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11183.inp" -scrdir="/scratch/" chk=000201321-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 000201321 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000147 0.000037 0.097865 0.023962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.506495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.6683635266 272 628 272 81 81 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 52 52 52 1.00e+00 60 F C18H31NO2 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 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,21,9,20,7,5,4,6,8,18,15,19,10,16,14,13,17,12,3,2,1/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:52OONCCCCCCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1;s12;s2s13;s12;s13;s3s16;s15s17;s2;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s16;s18;s19;s19;s20;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4896005 0.1152165 0.0970405 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= 17766 NPrTT= 88105 LenC2= 14719 LenP2D= 44404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.36D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -908.009751502276 -908.162593986952 -0.152842484676 -908.463930755167 -0.301336768216 -908.465602019537 -0.001671264370 -908.475531751253 -0.009929731716 -908.475866685803 -0.000334934550 -908.475907043059 -0.000040357256 -908.475912000415 -0.000004957356 -908.476005588277 -0.000093587862 -908.476005561183 0.000000027094 -908.476005808452 -0.000000247269 -908.476005920138 -0.000000111686 -908.476005926541 -0.000000006403 -908.476005926776 -0.000000000235 -908.476005926854 -0.000000000078 -908.476005926831 0.000000000022 -908.476005927 16 9.036635808062e+02 -5.452019971734e+03 1.971212021474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680158. IVT= 244330 IEndB= 244330 NGot= 939524096 MDV= 250017011 LenX= 250017011 LenY= 249942586 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= 37128 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699450946. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.61D+02 1.17D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.24D+02 3.02D+00. 156 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.92D-01 4.33D-02. 155 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.02D-04 1.13D-03. 65 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.71D-09 5.09D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.60D-13 7.84D-08. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.51D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 693 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.217 -2.827 214.936 20.023 5.708 150.838 410.847 -23.084 374.420 52.361 23.000 267.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5082S Sat Nov 4 04:24:56 2017 -18.76995 -18.74030 -13.99539 -9.94202 -9.94023 -9.93633 -9.92708 -9.92493 -9.89774 -9.89328 -9.89175 -9.88985 -9.88980 -9.88321 -9.88204 -9.88064 -9.88043 -9.87995 -9.87965 -9.87748 -9.87535 -0.94671 -0.90707 -0.82712 -0.75421 -0.72369 -0.70541 -0.70071 -0.67949 -0.67226 -0.64507 -0.62299 -0.61044 -0.57685 -0.57398 -0.54356 -0.52289 -0.51794 -0.51489 -0.50614 -0.50332 -0.46839 -0.46534 -0.44686 -0.42049 -0.41723 -0.41551 -0.40869 -0.40223 -0.39258 -0.38616 -0.37453 -0.37005 -0.36852 -0.36063 -0.35738 -0.35437 -0.34355 -0.34215 -0.33184 -0.32471 -0.31916 -0.31468 -0.31077 -0.30757 -0.30115 -0.29085 -0.28877 -0.28619 -0.27939 -0.27731 -0.27193 -0.27158 -0.26690 -0.26330 -0.25284 -0.24616 -0.22131 -0.21092 -0.18422 -0.14747 -0.02956 0.00204 0.05719 0.06239 0.06919 0.07927 0.08772 0.09194 0.09790 0.10446 0.10838 0.11136 0.11559 0.11895 0.12469 0.13027 0.13272 0.13816 0.14310 0.15031 0.15461 0.15805 0.15891 0.16295 0.16652 0.17014 0.17423 0.17592 0.17916 0.18453 0.18508 0.18731 0.18885 0.19142 0.19570 0.19996 0.20314 0.20861 0.21126 0.21365 0.21834 0.22553 0.22925 0.23369 0.23628 0.24190 0.25057 0.25310 0.25470 0.26387 0.26801 0.27362 0.28196 0.28557 0.28800 0.29508 0.29735 0.30303 0.30554 0.31233 0.31309 0.32260 0.32652 0.33093 0.33415 0.34009 0.34768 0.35235 0.35875 0.36506 0.37094 0.37776 0.37979 0.38145 0.38309 0.39289 0.39779 0.40235 0.41207 0.41552 0.42070 0.42268 0.42710 0.43398 0.44350 0.44528 0.44730 0.46514 0.46833 0.47285 0.48195 0.48760 0.49827 0.50856 0.51288 0.52086 0.52263 0.53729 0.54324 0.55122 0.56179 0.57193 0.58655 0.60777 0.63752 0.66360 0.66973 0.69039 0.69770 0.74217 0.75112 0.77404 0.80479 0.82852 0.83691 0.85797 0.87117 0.88234 0.89556 0.90163 0.91644 0.91959 0.92692 0.94618 0.95254 0.95911 0.97130 0.97855 0.98441 0.99162 1.00057 1.00998 1.02018 1.03040 1.03488 1.05004 1.05512 1.06464 1.07898 1.08803 1.09010 1.10440 1.11487 1.11970 1.13292 1.14604 1.15955 1.16212 1.16598 1.17097 1.17732 1.19009 1.19345 1.20535 1.21498 1.23830 1.27027 1.28338 1.29097 1.30272 1.32929 1.34065 1.36294 1.40734 1.43491 1.45270 1.47970 1.55299 1.81384 1.83682 22.32761 22.49183 22.51119 22.54191 22.55408 22.59092 22.59915 22.60359 22.62734 22.63969 22.65499 22.66696 22.67673 22.68442 22.69911 22.70829 22.72776 22.80616 31.50579 41.56263 41.59152 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 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279943 -0.275098 -0.713949 -0.372158 -0.367919 -0.365752 -0.354784 -0.421480 -0.354218 -0.298466 -0.696704 0.188204 0.392463 -0.406876 -0.328537 -0.606329 0.530212 -0.449897 -0.203055 -0.390036 -0.686195 0.182799 0.188906 0.191270 0.189717 0.185384 0.238260 0.185103 0.186713 0.211500 0.189613 0.194782 0.195336 0.204223 0.200618 0.214898 0.209400 0.209162 0.202529 0.186426 0.240205 0.224611 0.212836 0.174557 0.173033 0.214747 0.215521 0.205650 0.222086 0.208364 0.302106 0.300163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.279943 -0.275098 -0.111681 -0.000454 0.013068 0.057893 0.017032 -0.020367 0.035901 0.106374 -0.063244 0.188204 0.392463 -0.017922 -0.088331 -0.381719 0.530212 -0.237061 0.144535 0.040231 -0.050094 0.00000 -5.33164404e-01 -1.80541395e-01 1.19789319e-02 2.89216638e+02 -2.82698632e+00 2.14935996e+02 2.00231120e+01 5.70847644e+00 1.50838149e+02 -21.9341 -5.6631 -0.0005 -0.0004 0.0005 4.8251 8.7564 14.2380 18.4774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5020 14.0924 17.5688 35.7309 47.5064 51.1343 57.7211 64.1550 80.4615 91.0109 103.7531 114.8988 128.4622 138.1171 141.2433 153.3949 169.3124 202.9739 225.9542 228.5394 232.3431 244.3129 279.0489 292.1498 304.0320 321.9989 337.3414 346.8469 364.1616 365.2493 417.2550 457.6434 460.2409 478.8059 489.1765 551.6730 585.3843 637.2382 712.9179 719.8015 725.5625 736.1822 757.8149 764.1448 768.3467 798.9959 820.9278 864.5623 879.4724 888.2960 889.4886 898.5867 900.9059 908.3029 912.6258 937.3550 948.1881 984.5365 994.2640 1003.3179 1022.1396 1028.7851 1047.0321 1055.7108 1058.0934 1066.3948 1080.3758 1087.9808 1120.1665 1124.9355 1134.8412 1140.2656 1145.2511 1186.1851 1188.4329 1198.4188 1203.3792 1219.5513 1223.5498 1229.8812 1240.5590 1268.6232 1275.2056 1276.0551 1277.1668 1280.3677 1290.4935 1295.3173 1300.6733 1317.1259 1330.2649 1344.1823 1346.0836 1353.2593 1365.3075 1366.8083 1386.4302 1387.6614 1391.3752 1402.0664 1450.7526 1456.8252 1461.1885 1461.7912 1468.0295 1468.4381 1475.0776 1475.9816 1476.2235 1476.6735 1479.8402 1481.8509 1484.1535 1487.4456 1492.4162 1505.1026 1592.8571 1634.8117 1647.4618 2894.9987 2934.4735 2938.8693 2939.7803 2946.7239 2949.0379 2954.8223 2963.5436 2966.1763 2970.5074 2972.6570 2975.7765 2982.4354 2992.3602 2994.8475 2998.1643 2999.1690 3009.7352 3024.5550 3032.6507 3043.9803 3052.2205 3066.7339 3069.5405 3072.6233 3076.0073 3114.3864 3120.4950 3159.2272 3574.1078 3714.9193 1.7705 3.9290 3.9378 3.4849 3.0945 2.6491 3.4233 2.3088 2.0029 3.2319 2.8342 2.6603 2.3253 2.5731 2.8846 4.0391 4.5213 2.8389 2.1307 1.1799 1.1477 3.6258 2.3882 1.2877 2.9260 1.0560 3.5639 3.4171 3.1048 5.4724 3.4638 2.8443 3.9283 3.3839 2.9897 3.7463 3.7411 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