Gaussian 09 GINC-KIMIK2024 CBGUSER 000129186 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18876.inp" -scrdir="/scratch/" chk=000129186.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129186 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 16 16 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 11 21 4 5 7 22 6 11 14 8 9 23 10 24 25 12 26 27 10 15 13 28 29 30 31 12 33 34 16 17 32 35 36 37 16 19 20 18 38 39 21 40 41 43 44 45 21 42 1.2239 1.229 1.5435 1.5302 1.5253 1.1049 1.5257 1.5178 1.5393 1.5459 1.5431 1.0976 1.5429 1.0983 1.097 1.5358 1.0954 1.0944 1.5282 1.3582 1.5285 1.0971 1.0986 1.0937 1.0966 1.5195 1.092 1.0938 1.5156 1.5335 1.1003 1.0931 1.0952 1.0968 1.4719 1.5092 1.3441 1.5172 1.0989 1.0961 1.5089 1.0954 1.0951 1.0933 1.0964 1.0948 1.4845 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 8 8 9 4 4 4 10 10 24 3 3 3 12 12 26 5 5 10 5 5 5 13 13 28 6 6 6 8 8 30 1 1 4 7 7 7 11 11 33 9 9 9 16 16 17 4 4 4 35 35 36 8 8 16 13 13 15 13 13 13 18 18 38 17 17 17 21 21 40 15 15 15 43 43 44 16 16 21 2 2 18 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 7 22 7 22 22 6 11 14 11 14 14 8 9 23 9 23 23 10 24 25 24 25 25 12 26 27 26 27 27 10 15 15 13 28 29 28 29 29 8 30 31 30 31 31 4 12 12 11 33 34 33 34 34 16 17 32 17 32 32 35 36 37 36 37 37 16 19 19 15 20 20 18 38 39 38 39 39 21 40 41 40 41 41 43 44 45 44 45 45 21 42 42 18 20 20 112.0269 104.1025 108.383 119.7547 106.5584 105.4514 107.4684 98.3103 116.0491 116.6598 111.384 106.6435 108.4121 111.113 109.8225 114.2257 106.7316 106.3844 111.2097 110.1135 110.6629 109.2856 109.5824 105.8384 102.738 111.6477 112.6761 111.0762 111.0342 107.6901 114.7233 121.9326 123.3414 109.7009 109.1817 110.5838 110.3981 110.2599 106.6717 114.2801 106.4571 109.5357 111.9609 108.0352 106.2731 124.7262 123.8972 111.3607 103.0264 111.6196 111.0913 111.0687 108.8331 110.92 106.6766 113.2486 108.1868 113.8995 108.7234 105.9276 112.891 112.4236 110.16 107.4466 107.2618 106.3092 119.7787 123.9182 116.2868 114.1944 123.0114 122.7125 112.8955 108.1951 110.7483 108.25 110.1577 106.3272 110.0177 109.4247 111.6401 108.7272 108.6827 108.2848 112.7768 111.1051 110.5411 105.1404 108.5189 108.5338 120.5351 123.0763 116.146 121.9712 119.9434 117.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 5 5 5 7 7 7 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 11 11 11 14 14 14 3 3 6 6 14 14 3 3 3 6 6 6 11 11 11 3 3 9 9 23 23 3 3 3 8 8 8 23 23 23 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 15 15 15 5 5 10 10 5 5 5 28 28 28 29 29 29 1 1 1 4 4 4 9 9 17 17 32 32 9 9 9 16 16 16 32 32 32 8 8 19 19 8 8 8 16 16 16 13 13 15 15 13 13 13 38 38 38 39 39 39 17 17 40 40 41 41 16 16 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 6 11 14 6 11 14 6 11 14 8 9 23 8 9 23 8 9 23 12 26 27 12 26 27 12 26 27 10 24 25 10 24 25 10 24 25 1 12 1 12 1 12 35 36 37 35 36 37 35 36 37 10 15 10 15 10 15 13 28 29 13 28 29 13 28 29 8 30 31 8 30 31 8 30 31 11 33 34 11 33 34 11 33 34 6 30 31 6 30 31 16 19 16 19 16 17 32 16 17 32 16 17 32 7 33 34 7 33 34 15 20 15 20 15 20 18 38 39 18 38 39 18 38 39 13 20 13 20 43 44 45 43 44 45 21 42 21 42 21 40 41 21 40 41 21 40 41 2 20 2 20 2 20 2 18 2 18 -65.3431 173.2345 60.0571 163.8401 42.4177 -70.7597 51.9417 -69.4806 177.342 59.3638 -174.328 -56.9014 -178.3577 -52.0495 65.3771 -59.009 67.2992 -175.2742 -44.2971 74.8058 -163.8522 -170.3859 -51.283 70.059 69.707 -171.19 -49.8481 57.8901 -63.4019 179.9349 167.0099 45.7178 -70.9453 -70.2534 168.4545 51.7914 155.2727 -26.1317 40.8925 -140.5119 -84.2716 94.324 -62.1419 59.614 177.9809 61.2403 -177.0037 -58.6368 -170.4442 -48.6882 69.6787 -48.2879 131.1332 -172.7659 6.6551 69.9592 -110.6197 -160.8494 78.0504 -39.0218 -37.8237 -158.9239 84.0039 79.6504 -41.4498 -158.5219 -49.4966 -173.6245 71.8658 72.2786 -51.8494 -166.3591 -172.1663 63.7058 -50.804 26.3736 145.6219 -90.0089 -93.1276 26.1207 150.4898 147.0638 -93.6879 30.6813 44.8185 165.9498 -77.3679 -134.5933 -13.462 103.2203 -1.4354 177.0429 177.935 -3.5866 62.7096 -171.2048 -54.1067 -176.9264 -50.8408 66.2574 -59.3116 66.7741 -176.1278 178.9267 59.297 -63.0933 0.3174 -119.3124 118.2974 -59.3413 117.4511 174.9656 -8.2421 57.1179 -126.0897 -83.3498 156.8715 40.7066 38.7903 -80.9883 162.8467 158.2348 38.4562 -77.7088 28.7851 -148.018 -149.8065 33.3903 -25.3444 -143.1004 96.3372 153.1825 35.4266 -85.1358 -5.9744 179.9054 170.5478 -3.5724 -53.9692 -173.3627 66.7822 65.7778 -53.6157 -173.4708 -178.3495 62.257 -57.5981 -143.8778 40.8483 -24.0599 160.6663 93.6078 -81.6661 173.3472 -11.2795 -12.1402 163.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13725 LenP2D= 44365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.91D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00236 0.00394 0.00457 0.00496 0.00560 0.00676 0.00766 0.00910 0.01098 0.01183 0.01397 0.01548 0.01693 0.01988 0.02163 0.02334 0.02782 0.03101 0.03132 0.03425 0.03463 0.03633 0.03828 0.04157 0.04306 0.04381 0.04534 0.04643 0.04775 0.04946 0.05114 0.05237 0.05264 0.05289 0.05348 0.05557 0.05602 0.05826 0.06003 0.06015 0.06180 0.06649 0.06762 0.06796 0.07244 0.07311 0.07612 0.07813 0.07899 0.08124 0.08489 0.08527 0.08573 0.08876 0.09316 0.09727 0.10591 0.11555 0.11714 0.12681 0.14463 0.14741 0.15346 0.15795 0.15900 0.16004 0.16045 0.16076 0.16204 0.16316 0.17729 0.17953 0.19501 0.20098 0.20738 0.22404 0.23000 0.23699 0.24839 0.25001 0.25512 0.26790 0.27263 0.27320 0.27807 0.28078 0.28238 0.28543 0.28760 0.28903 0.29216 0.29479 0.29767 0.30069 0.30579 0.31088 0.31122 0.32097 0.33185 0.33477 0.33718 0.33808 0.33840 0.33862 0.33941 0.33986 0.34025 0.34032 0.34090 0.34114 0.34143 0.34189 0.34196 0.34227 0.34248 0.34302 0.34321 0.34376 0.34435 0.34486 0.34567 0.35152 0.35952 0.36368 0.52381 0.54800 0.87762 0.93644 RFO step: Lambda=-2.07233049D-07. 1 2 0.00085482 0.00000087 0.00000085 0.00000024 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 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 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 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2.18986 1.88916 1.84607 2.00119 1.94815 1.92795 1.88080 1.85741 1.86344 2.02038 1.85181 1.98722 1.85944 1.87074 1.95073 1.96179 1.90602 1.87560 1.88641 1.88051 2.08659 2.16514 2.03115 2.02093 2.12134 2.14091 1.98156 1.89672 1.91097 1.88493 1.92429 1.86113 1.93639 1.94921 1.92948 1.89923 1.87815 1.86867 1.97367 1.93303 1.93475 1.87949 1.87241 1.86589 2.15013 2.12050 2.00782 2.12824 2.12542 2.02660 -1.09787 3.02746 1.07548 2.87901 0.72116 -1.23082 0.92344 -1.23440 3.09680 1.01263 -3.07701 -1.01784 -3.10850 -0.91496 1.14421 -1.00900 1.18454 -3.03948 -0.70847 1.36328 -2.81609 -2.94284 -0.87109 1.23273 1.24356 -2.96787 -0.86406 0.97040 -1.12915 3.09367 2.95194 0.85238 -1.20799 -1.23143 2.95220 0.89184 2.68563 -0.46092 0.63003 -2.51652 -1.52707 1.60956 -1.13498 0.97583 3.06182 1.01551 3.12631 -1.07088 -3.04671 -0.93590 1.15009 -0.86363 2.26931 -3.03157 0.10137 1.17115 -1.97909 -2.84300 1.32313 -0.73091 -0.70746 -2.82451 1.40463 1.37496 -0.74209 -2.79614 -0.87662 -3.06796 1.22481 1.22194 -0.96940 -2.95981 -3.01503 1.07681 -0.91360 0.40816 2.53686 -1.63268 -1.66430 0.46441 2.57805 2.52173 -1.63275 0.48089 0.83734 3.00133 -1.26808 -2.29547 -0.13148 1.88230 0.09001 -3.02439 -3.06103 0.10776 1.10810 -2.94260 -0.87029 -3.06747 -0.83498 1.23732 -1.00512 1.22737 -2.98351 -3.11098 0.99716 -1.02521 0.03552 -2.13952 2.12129 -0.95280 2.18653 3.07860 -0.06526 1.02037 -2.12348 -1.53894 2.64643 0.61985 0.63068 -1.46714 2.78947 2.68239 0.58458 -1.44200 0.35922 -2.78008 -2.80752 0.33636 -0.19707 -2.30850 1.90646 2.97092 0.85950 -1.20873 -0.19907 3.05216 2.94010 -0.09186 -0.93005 -3.05225 1.15223 1.17443 -0.94777 -3.02647 -3.08156 1.07943 -0.99927 -2.54296 0.67941 -0.39174 2.83063 1.62741 -1.43341 3.09532 -0.12690 -0.14943 2.91153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000019 0.004965 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.442368e-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 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 11 21 4 5 7 22 6 11 14 8 9 23 10 24 25 12 26 27 10 15 13 28 29 30 31 12 33 34 16 17 32 35 36 37 16 19 20 18 38 39 21 40 41 43 44 45 21 42 1.2535 1.2717 1.556 1.5479 1.5521 1.115 1.5397 1.5426 1.5625 1.5464 1.5473 1.1139 1.56 1.1073 1.1056 1.5569 1.1063 1.1032 1.5292 1.3849 1.5472 1.1067 1.1088 1.1013 1.1115 1.5472 1.1048 1.1073 1.5244 1.5495 1.1117 1.1037 1.1046 1.1046 1.4827 1.5235 1.3801 1.5437 1.1075 1.1071 1.5305 1.1037 1.1097 1.0994 1.1053 1.1073 1.4739 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 8 8 9 4 4 4 10 10 24 3 3 3 12 12 26 5 5 10 5 5 5 13 13 28 6 6 6 8 8 30 1 1 4 7 7 7 11 11 33 9 9 9 16 16 17 4 4 4 35 35 36 8 8 16 13 13 15 13 13 13 18 18 38 17 17 17 21 21 40 15 15 15 43 43 44 16 16 21 2 2 18 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 7 22 7 22 22 6 11 14 11 14 14 8 9 23 9 23 23 10 24 25 24 25 25 12 26 27 26 27 27 10 15 15 13 28 29 28 29 29 8 30 31 30 31 31 4 12 12 11 33 34 33 34 34 16 17 32 17 32 32 35 36 37 36 37 37 16 19 19 15 20 20 18 38 39 38 39 39 21 40 41 40 41 41 43 44 45 44 45 45 21 42 42 18 20 20 113.1502 104.2799 106.0549 120.0584 106.0277 106.3374 108.7118 101.0422 113.9279 116.9659 111.1369 104.8344 107.9781 111.3704 108.1388 113.8453 107.749 107.563 109.9987 109.3952 111.14 109.4853 109.6724 107.093 102.4788 111.1285 112.6692 111.0718 112.1738 107.365 114.3974 122.0799 123.5206 109.6725 109.51 110.0213 110.4096 109.9134 107.2824 115.1348 108.4076 108.0963 111.4244 107.6798 105.6234 126.2915 125.4705 108.2374 105.7685 114.6519 111.6302 110.4522 107.7723 106.4246 106.7706 115.7569 106.1046 113.8608 106.5334 107.184 111.764 112.4025 109.2052 107.4662 108.0835 107.7495 119.5542 124.0754 116.3528 115.7947 121.5515 122.6537 113.5445 108.6735 109.484 107.9978 110.2515 106.6349 110.9663 111.6734 110.5612 108.8106 107.6038 107.058 113.096 110.7354 110.857 107.6944 107.2746 106.9085 123.1915 121.4959 115.0403 121.9316 121.7756 116.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D150 D151 D152 D153 D154 D155 D156 5 5 5 7 7 7 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 11 11 11 14 14 14 3 3 6 6 14 14 3 3 3 6 6 6 11 11 11 3 3 9 9 23 23 3 3 3 8 8 8 23 23 23 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 15 15 15 5 5 10 10 5 5 5 28 28 28 29 29 29 1 1 1 4 4 4 9 9 17 17 32 32 9 9 9 16 16 16 32 32 32 8 8 19 19 8 8 8 16 16 16 13 13 15 15 13 13 13 38 38 38 39 39 39 17 17 40 40 41 41 16 16 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 6 11 14 6 11 14 6 11 14 8 9 23 8 9 23 8 9 23 12 26 27 12 26 27 12 26 27 10 24 25 10 24 25 10 24 25 1 12 1 12 1 12 35 36 37 35 36 37 35 36 37 10 15 10 15 10 15 13 28 29 13 28 29 13 28 29 8 30 31 8 30 31 8 30 31 11 33 34 11 33 34 11 33 34 6 30 31 6 30 31 16 19 16 19 16 17 32 16 17 32 16 17 32 7 33 34 7 33 34 15 20 15 20 15 20 18 38 39 18 38 39 18 38 39 13 20 13 20 43 44 45 43 44 45 21 42 21 42 21 40 41 21 40 41 21 40 41 2 20 2 20 2 20 2 18 2 -62.8819 173.4835 61.6462 164.9783 41.3438 -70.4935 52.9362 -70.6984 177.4643 58.0077 -176.3039 -58.3236 -178.1174 -52.429 65.5513 -57.8266 67.8618 -174.158 -40.5984 78.1064 -161.352 -168.6234 -49.9187 70.6229 71.2401 -170.0551 -49.5135 55.5883 -64.707 177.2443 169.1175 48.8222 -69.2265 -70.5728 169.1319 51.0833 153.8257 -26.4426 36.0497 -144.2186 -87.5431 92.1887 -65.061 55.8787 175.4014 58.1575 179.0973 -61.3801 -174.5902 -53.6504 65.8722 -49.4785 130.0101 -173.6922 5.7964 67.1065 -113.4049 -162.8733 75.8228 -41.8591 -40.5072 -161.811 80.5071 78.7999 -42.504 -160.1859 -50.2313 -175.7789 70.1821 70.0094 -55.5381 -169.5772 -172.758 61.6945 -52.3446 23.3709 145.3152 -93.5764 -95.3738 26.5704 147.6789 144.4658 -93.59 27.5185 47.9791 171.9514 -72.6622 -131.501 -7.5287 107.8576 5.1449 -173.271 -175.4138 6.1703 63.4663 -168.6185 -49.8848 -175.7729 -47.8577 70.876 -57.6131 70.3021 -170.9643 -178.1997 57.1977 -58.6791 2.0658 -122.5369 121.5863 -54.5922 125.2872 176.3893 -3.7313 58.4661 -121.6545 -88.2066 151.5926 35.4818 36.1074 -84.0934 159.7958 153.6556 33.4549 -82.656 20.6007 -159.2772 -160.8635 19.2585 -11.4561 -132.4371 109.071 170.0817 49.1006 -69.3912 -11.4231 174.8707 168.448 -5.2582 -53.2346 -174.8259 66.0829 67.348 -54.2433 -173.3345 -176.5036 61.9051 -57.1862 -145.7696 38.8669 -22.516 162.1205 93.1546 -82.2089 177.4035 -7.2252 -8.5184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.219559 0.000000 3.475590 7.104194 0.000000 2.432755 8.368704 1.543455 0.000000 4.851941 6.175464 1.530198 2.548588 0.000000 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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 1.13247 0.85918 0.97634 0.83775 1.06750 1.30089 1.02634 0.23772 0.39650 0.31881 1.13247 0.85921 0.97357 0.84811 1.06968 1.32093 1.00407 0.24825 0.43547 0.31229 1.17429 0.81392 0.71829 0.60321 0.87503 0.86527 0.89736 0.02761 0.03149 0.16531 1.17425 0.81384 0.72099 0.52310 0.87185 0.88760 0.86457 -0.06976 -0.02875 -0.08767 1.17426 0.81386 0.71853 0.62165 0.88249 0.85771 0.90471 0.06721 0.06295 0.13734 1.17425 0.81412 0.72293 0.65067 0.89052 0.87886 0.90862 0.16939 0.11552 0.20922 1.17422 0.81416 0.72061 0.63403 0.88087 0.89735 0.91235 0.14001 0.15746 0.21686 1.17443 0.81379 0.74826 0.43381 0.92018 0.87743 0.75683 -0.11586 -0.07406 0.15791 1.17425 0.81407 0.72233 0.65034 0.86241 0.89226 0.92495 0.06458 0.17145 0.27015 1.17420 0.81411 0.71923 0.67896 0.87179 0.90648 0.91736 0.14279 0.19542 0.20492 1.17465 0.81362 0.79479 0.37144 0.82105 0.91578 0.72325 0.10080 0.09847 0.16219 1.17420 0.81413 0.72547 0.62040 0.89824 0.88849 0.92019 0.13457 0.12946 0.21290 1.17423 0.81397 0.71885 0.61702 0.88134 0.87349 0.90273 0.03687 0.04207 0.13200 1.17419 0.81422 0.72239 0.72224 0.92863 0.93260 0.87042 0.24486 0.25283 0.15457 1.17433 0.81374 0.74519 0.45760 0.92071 0.88933 0.79635 0.05733 -0.08605 0.23814 1.17443 0.81367 0.76103 0.41625 0.89118 0.86304 0.82454 -0.02770 -0.07436 -0.04592 1.17423 0.81418 0.72057 0.64466 0.89298 0.90692 0.88583 0.13553 0.20845 0.12081 1.17419 0.81413 0.72612 0.62920 0.93341 0.89233 0.88787 0.24522 0.13693 0.11203 1.17415 0.81425 0.72301 0.72195 0.93808 0.88301 0.93004 0.24602 0.17311 0.22113 1.17432 0.81389 0.74473 0.61555 0.88378 0.89928 0.86362 0.14755 0.19071 0.22413 1.17458 0.81382 0.79279 0.33622 0.83346 0.91571 0.73860 0.06750 0.05522 0.11279 0.51871 0.22136 0.52059 0.23153 0.51726 0.25083 0.51713 0.24404 0.51989 0.25613 0.52038 0.23963 0.52023 0.25363 0.51859 0.24378 0.51930 0.24596 0.51666 0.25291 0.51937 0.23534 0.51264 0.23484 0.51137 0.22866 0.51663 0.24687 0.51614 0.25220 0.51191 0.24055 0.51851 0.25088 0.51835 0.26803 0.51327 0.23831 0.51423 0.24147 0.51668 0.21445 0.51564 0.24589 0.51217 0.24294 0.51241 0.24989 2.2846 -0.8719 3.7287 4.4591 -175.5285 -114.9610 -126.5661 -2.7710 -2.1299 -0.7267 -36.5100 24.0576 12.4524 -2.7710 -2.1299 -0.7267 57.3603 5.9998 -5.7923 -1.2797 -13.7338 119.3214 3.6408 -1.1041 -8.1500 10.6805 -8670.2330 -1740.9707 -680.6435 -77.1797 -117.8445 -11.2490 9.6784 -31.2199 10.4227 -1320.1715 -1378.7042 -400.0855 -20.6359 -2.1883 -14.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.610235 0.000000 3.576608 7.388131 0.000000 2.497980 8.633485 1.555964 0.000000 4.969088 6.369842 1.547913 2.590526 0.000000 3.091718 8.409006 2.515739 1.539728 3.054128 0.000000 3.690916 8.188182 1.552141 2.453887 2.685516 3.813793 0.000000 5.303809 6.075193 2.503030 2.988987 1.546431 2.607481 3.971554 0.000000 6.129907 5.316686 2.556497 3.956595 1.547297 4.483315 3.141294 2.592342 0.000000 4.606754 7.447547 2.914866 2.539195 2.585284 1.560049 4.407527 1.529239 3.964942 0.000000 1.253537 9.613897 2.391641 1.542564 3.827686 2.627607 2.475326 4.385504 4.932978 3.960554 0.000000 2.493227 9.403071 2.424366 2.503451 3.898113 3.839303 1.556941 4.882526 4.580448 4.909225 1.547225 0.000000 7.426303 4.260739 3.891404 5.108418 2.529801 5.309820 4.662234 2.871177 1.547225 4.367899 6.275084 6.083493 0.000000 3.221563 9.492099 2.614337 1.562547 3.156752 2.558795 3.079907 3.693637 4.549258 3.131157 2.460746 3.240369 5.577880 0.000000 6.523989 4.909008 3.658188 4.322086 2.565983 3.772345 5.053043 1.384900 2.920422 2.568193 5.637539 6.041879 2.547425 5.074322 0.000000 7.455335 3.660883 4.183056 5.224055 2.939928 4.995404 5.295772 2.478290 2.465558 3.915731 6.438331 6.510142 1.524444 5.936978 1.482682 0.000000 8.742142 3.661693 5.170749 6.509883 3.946229 6.816292 5.650694 4.409492 2.622704 5.915119 7.554333 7.135844 1.549522 6.948340 3.922527 2.576045 0.000000 9.305828 2.453285 5.842922 7.256740 4.823376 7.441835 6.336071 5.102178 3.446492 6.624704 8.172489 7.709591 2.587466 7.953126 4.370426 2.915908 1.543684 0.000000 7.255153 5.159827 4.896699 5.279836 3.994503 4.328865 6.376849 2.569698 4.426241 3.086051 6.560192 7.181327 3.905587 6.069560 1.523515 2.554382 5.101966 5.311925 0.000000 8.556043 2.400798 5.377206 6.456435 4.261422 6.120336 6.433641 3.726986 3.583709 5.066188 7.584139 7.608960 2.535795 7.274546 2.512179 1.380071 2.884709 2.549769 2.941039 0.000000 9.521537 1.271741 6.203951 7.467456 5.133912 7.333752 7.002641 4.943052 4.063797 6.377126 8.483002 8.266439 2.995967 8.270068 3.875383 2.510790 2.533001 1.530483 4.412970 1.473902 0.000000 3.667018 6.993973 1.115022 2.150331 2.142986 2.636823 2.150830 2.660193 2.813423 3.132760 2.651902 2.694307 4.074815 3.533605 3.551358 4.068000 5.294663 5.676209 4.639664 5.075769 5.898736 0.000000 5.242401 7.045612 2.170305 2.803356 1.113853 3.424848 2.981325 2.163866 2.162155 2.872988 4.109112 4.207618 2.903410 2.764886 3.219253 3.580381 4.239770 5.379024 4.593571 4.950290 5.786908 3.062197 0.000000 3.125475 8.180154 2.781946 2.174677 3.481675 1.107296 4.051368 2.944350 4.696504 2.193691 2.808259 3.932450 5.543375 3.508574 3.859231 5.041682 6.989122 7.390968 4.261319 5.999297 7.190032 2.434247 4.120493 0.000000 3.057375 9.405094 3.494716 2.195667 4.045732 1.105589 4.631404 3.539155 5.527855 2.194844 2.984403 4.416058 6.305236 2.749322 4.658377 5.967421 7.831570 8.503842 5.008385 7.082061 8.348743 3.679846 4.231694 1.779911 0.000000 4.218298 8.631605 2.207058 2.854510 2.917523 4.308723 1.106343 4.334121 3.369957 4.748902 3.035171 2.210582 4.793144 2.887607 5.465417 5.653360 5.719277 6.621651 6.854170 6.870571 7.402039 3.084383 2.795034 4.774976 5.021108 0.000000 4.539770 7.724313 2.223982 3.434195 3.082738 4.646362 1.103202 4.413093 2.988667 5.117928 3.386256 2.222081 4.525082 4.157642 5.272591 5.238421 5.266692 5.785504 6.639025 6.229858 6.587515 2.452617 3.536179 4.714565 5.552610 1.780336 0.000000 6.385627 5.967321 2.929960 4.317341 2.182371 5.137662 2.980931 3.514900 1.106715 4.755561 5.139612 4.528614 2.193857 4.666947 3.973077 3.443441 2.806226 3.798235 5.490803 4.490248 4.731552 3.399344 2.378785 5.447307 6.130925 2.928700 2.708832 0.000000 6.065614 5.035914 2.670438 4.180964 2.190528 4.657409 3.161164 3.018796 1.108824 4.352947 4.919134 4.450823 2.189078 5.074923 3.191705 2.679412 2.967245 3.285731 4.570335 3.514035 3.870472 2.501409 3.068561 4.613319 5.753370 3.688810 2.746367 1.784219 0.000000 5.239434 7.493189 3.890382 3.482449 3.535559 2.175255 5.414217 2.186744 4.765301 1.101321 4.773097 5.822573 4.944466 4.118474 2.703192 4.178925 6.456679 7.027054 2.623288 5.128969 6.541449 3.894073 3.890434 2.476422 2.518435 5.825557 6.070359 5.657167 5.058575 0.000000 4.968178 8.043966 3.404498 2.843822 2.914445 2.178649 4.740621 2.146285 4.346487 1.111537 4.329314 5.290828 4.656842 2.834086 3.182741 4.426108 6.187000 7.101551 3.722323 5.653461 6.936244 3.910273 2.761637 3.090230 2.458288 4.833407 5.551208 4.978215 4.953960 1.762891 0.000000 7.579664 5.019431 4.143307 5.136888 2.627921 5.329600 4.945656 2.906421 2.141054 4.233774 6.439094 6.370658 1.111723 5.310915 2.758608 2.127070 2.157504 3.470988 4.053260 3.225404 3.805796 4.560866 2.579317 5.764424 6.217639 4.870536 5.001215 2.552517 3.068321 4.839322 4.256934 0.000000 2.836912 10.359552 3.368225 3.269055 4.741143 4.679295 2.253818 5.815534 5.393002 5.773281 2.192989 1.104834 6.903331 3.581470 7.023758 7.462984 7.888870 8.543206 8.194977 8.596182 9.204114 3.777017 4.857122 4.881463 5.100480 2.460612 2.847015 5.162262 5.347747 6.718881 6.009966 7.109840 0.000000 2.803716 9.369156 2.973757 3.237928 4.466366 4.327329 2.218407 5.346357 4.953613 5.449857 2.160105 1.107349 6.458769 4.236746 6.363820 6.767345 7.425100 7.786893 7.430109 7.726777 8.311601 2.823671 4.979196 4.133662 4.945112 3.082975 2.430953 4.979094 4.572959 6.257692 6.001209 6.908236 1.771650 0.000000 4.247895 9.074766 2.935788 2.222275 2.898184 2.818785 3.630187 3.288855 4.303044 2.802052 3.452348 4.141430 5.074944 1.103672 4.601241 5.454853 6.462322 7.581443 5.588979 6.819963 7.848194 3.900922 2.239528 3.869340 3.053264 3.318966 4.613296 4.460439 5.018440 3.784773 2.196457 4.625006 4.540946 5.118384 0.000000 3.513553 9.849834 2.876162 2.230972 3.500956 3.533192 2.763311 4.397356 4.656185 4.104887 2.668016 2.957742 5.807177 1.104587 5.752773 6.408409 7.032195 8.090795 6.895636 7.753084 8.601004 3.886862 2.997246 4.372030 3.790711 2.253710 3.814177 4.513894 5.193055 5.141713 3.813054 5.551352 3.018621 4.052712 1.780453 0.000000 3.051891 10.428543 3.550623 2.190290 4.171815 2.805629 3.993923 4.471705 5.614331 3.577220 2.725142 3.796010 6.596593 1.104644 5.834680 6.838348 8.003825 8.992276 6.647458 8.156017 9.228244 4.330326 3.802109 3.753943 2.544366 3.840742 5.093525 5.769821 6.099990 4.393127 3.195269 6.293654 3.994398 4.744021 1.787510 1.784463 0.000000 9.555859 3.769686 5.993782 7.221666 4.631783 7.440472 6.544796 4.926815 3.500452 6.372328 8.375999 8.046647 2.174081 7.513903 4.325600 3.016272 1.107547 2.160127 5.344199 3.184973 2.813279 6.196477 4.751085 7.695333 8.397073 6.510010 6.249163 3.654574 3.995076 6.840661 6.514643 2.313838 8.774259 8.410061 6.892643 7.628848 8.539087 0.000000 8.754876 4.554141 5.211551 6.603870 4.134875 7.147719 5.387181 4.936151 2.715983 6.401355 7.525182 6.914762 2.184287 6.936746 4.711284 3.491798 1.107114 2.189018 6.017011 3.933172 3.493992 5.447260 4.302457 7.372897 8.163189 5.328790 4.909442 2.448886 3.088933 7.078663 6.609744 2.642743 7.552367 7.229382 6.517325 6.845136 8.026826 1.776065 0.000000 10.329136 2.592611 6.857340 8.296655 5.845269 8.532186 7.229289 6.179953 4.415982 7.704828 9.178947 8.624809 3.546634 8.940360 5.431347 3.958208 2.204480 1.103748 6.308150 3.450011 2.156390 6.713152 6.324874 8.488186 9.593865 7.454237 6.603087 4.594886 4.270545 8.105194 8.140677 4.301269 9.408238 8.682586 8.551525 9.012885 9.996655 2.481776 2.564671 0.000000 8.769732 2.975620 5.433104 6.916163 4.675921 7.189747 5.794357 5.094429 3.255334 6.588045 7.657664 7.082701 2.900914 7.751913 4.519557 3.211745 2.194885 1.109659 5.530721 2.969182 2.144988 5.139486 5.371348 7.031540 8.283827 6.202093 5.121531 3.586619 2.767750 7.041721 7.174789 3.938574 7.922568 7.036995 7.532398 7.844997 8.791563 3.088924 2.521001 1.779932 0.000000 8.869391 2.613419 5.953721 6.882007 4.938417 6.314550 7.134454 4.111761 4.487108 5.243824 8.004042 8.179937 3.541513 7.781281 2.772167 2.164592 3.973079 3.514439 2.601601 1.095783 2.177224 5.538515 5.670441 6.087005 7.203736 7.650476 6.990529 5.466088 4.343374 5.076226 5.902628 4.129897 9.212621 8.243006 7.339623 8.372256 8.574207 4.186527 5.027753 4.317654 3.862002 0.000000 6.906022 6.255428 5.018373 5.067566 4.284751 3.889892 6.560008 2.742525 5.039296 2.663652 6.353815 7.193079 4.704020 5.783862 2.200856 3.501735 6.020090 6.345383 1.099373 4.032026 5.505436 4.822016 4.777022 3.885366 4.364935 7.019834 6.981051 6.070149 5.243696 1.881214 3.240811 4.704463 8.174890 7.496362 5.315834 6.721078 6.197109 6.253887 6.872303 7.360124 6.524928 3.679506 0.000000 8.281469 4.901138 5.777034 6.204180 4.684833 5.302114 7.215364 3.350375 4.948652 3.930835 7.550631 8.129555 4.098257 6.841671 2.176048 2.766891 5.101714 5.318320 1.105298 2.882105 4.280734 5.607806 5.144091 5.327977 5.931491 7.597924 7.441683 5.959460 5.196113 3.462706 4.354931 4.115343 9.118259 8.421655 6.230175 7.639372 7.432938 5.119990 6.100367 6.210578 5.740881 2.443405 1.780157 0.000000 7.456507 4.877555 5.243920 5.709856 4.544257 4.730576 6.681692 3.227718 4.816265 3.755662 6.822675 7.393903 4.386151 6.708641 2.179095 2.916056 5.440386 5.342640 1.107295 2.920744 4.301599 4.754708 5.315879 4.399347 5.442422 7.300500 6.832629 5.918664 4.704500 3.242752 4.569296 4.767343 8.458568 7.479718 6.367456 7.519962 7.280345 5.786443 6.374945 6.319004 5.433100 2.309786 1.776991 1.777557 0.000000 0.6645479 0.1711945 0.1515982 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13657 LenP2D= 43994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.97D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.195040152390 -887.257421472966 -0.062381320577 -887.516944824929 -0.259523351963 -884.595225980135 2.921718844794 -887.295241498018 -2.700015517883 -887.614543047876 -0.319301549858 -887.649765656646 -0.035222608770 -887.654701069991 -0.004935413345 -887.655085711314 -0.000384641323 -887.655094316594 -0.000008605280 -887.655097990705 -0.000003674111 -887.654903829049 0.000194161656 -887.654905060307 -0.000001231258 -887.654904719545 0.000000340761 -887.654905179782 -0.000000460237 -887.654905194546 -0.000000014764 -887.654905195731 -0.000000001185 -887.654905196071 -0.000000000340 -887.654905196124 -0.000000000053 -887.654905196077 0.000000000047 -887.654905196 20 8.843132587476e+02 -5.531424851030e+03 2.026328926366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98839790e-01 -3.43031518e-01 1.46699923e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 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 0.040120878 0.019496129 -0.022363348 -0.052487250 0.003518838 -0.030403390 -0.006505319 0.001607528 0.013772290 -0.010306430 -0.001854354 -0.008429109 -0.007608485 0.000945854 -0.008884538 0.006553075 0.003794549 -0.000829997 -0.007446056 -0.012113630 -0.000454626 0.016584102 -0.007000574 0.002921653 0.006326864 0.005092583 0.001763922 -0.005216371 -0.003680690 -0.002098984 -0.005250710 -0.004762355 0.008539089 -0.008722194 0.000138566 0.011379363 -0.006608108 -0.007728348 0.000035511 0.002062346 -0.002414612 0.003599799 -0.011390814 0.006991716 0.003433785 0.024514162 -0.000476571 0.016670521 0.001064456 0.002753947 0.005541188 -0.004675192 -0.001966906 0.004981462 0.001323152 0.003411998 0.000029292 -0.020767835 -0.013942901 -0.005059826 0.036290057 0.009238490 0.012017280 -0.000133370 0.004581702 -0.005386869 0.005469964 -0.000179242 0.008422608 -0.001769537 -0.001915373 -0.005576322 0.004582556 0.004379353 0.001314360 0.000706850 -0.001767881 0.006529388 -0.005278486 -0.004570252 0.000215485 0.001167567 -0.004935016 0.003808041 -0.000828043 -0.000662156 -0.006238331 -0.004730473 0.005099811 -0.001043476 0.003746263 0.002353260 0.008285308 0.004393882 0.005185049 0.003802868 0.008341723 -0.004444886 -0.004042429 0.002828805 -0.003898785 -0.006711125 -0.005567571 0.002286325 0.003767415 0.000560052 -0.006436261 0.002805710 0.004055663 0.003691549 -0.002322464 -0.004836129 0.001584567 0.003567814 0.003993435 -0.005239589 0.003531812 -0.004786851 -0.003986192 -0.003742170 0.004648642 -0.004160388 -0.005320241 -0.002508802 0.005971913 -0.003420954 0.006294752 0.002843257 -0.000216240 -0.006193860 -0.001586505 -0.000798728 -0.002011360 0.004756481 -0.007392796 0.052487250 0.009668772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.671664961077 -887.671775825819 -0.000110864742 -887.671875342938 -0.000099517119 -887.671875527352 -0.000000184413 -887.671876322661 -0.000000795309 -887.671876440455 -0.000000117794 -887.671876560102 -0.000000119647 -887.671876564907 -0.000000004806 -887.671876565351 -0.000000000444 -887.671876565399 -0.000000000048 -887.671876565455 -0.000000000055 -887.671876565 11 8.830834321330e+02 -5.482613157030e+03 2.002588988535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763562 -18.735755 -9.992052 -9.972167 -9.931705 -9.927926 -9.926454 -9.923902 -9.923596 -9.919289 -9.918591 -9.914574 -9.912285 -9.912135 -9.908890 -9.907046 -9.905408 -9.904690 -9.901293 -9.899098 -9.898430 -0.958821 -0.926762 -0.808356 -0.785843 -0.745635 -0.722970 -0.719029 -0.685011 -0.668646 -0.661409 -0.633811 -0.615232 -0.607584 -0.583176 -0.560094 -0.543104 -0.531405 -0.510738 -0.475438 -0.466851 -0.454336 -0.443270 -0.433736 -0.424010 -0.422326 -0.419431 -0.404534 -0.399456 -0.386278 -0.379879 -0.376662 -0.371991 -0.367901 -0.364921 -0.362525 -0.356736 -0.351452 -0.346795 -0.344454 -0.340320 -0.335127 -0.325406 -0.319109 -0.318286 -0.311826 -0.307992 -0.299538 -0.296060 -0.292587 -0.286037 -0.281785 -0.264423 -0.249146 -0.205756 -0.199447 -0.184012 -0.095332 -0.071747 -0.018685 0.029743 0.058867 0.066657 0.071917 0.081543 0.083034 0.090446 0.096686 0.099698 0.106418 0.107952 0.113496 0.116677 0.119173 0.120503 0.129573 0.136476 0.137762 0.140262 0.147411 0.149167 0.152493 0.157658 0.162212 0.162520 0.165476 0.173192 0.177952 0.181196 0.187033 0.189423 0.196229 0.197985 0.200924 0.207432 0.212081 0.217077 0.221465 0.229039 0.235159 0.240413 0.243318 0.249162 0.252316 0.267748 0.269650 0.279300 0.289676 0.292398 0.300038 0.309495 0.311899 0.315048 0.324080 0.329031 0.332573 0.334744 0.338380 0.342864 0.351591 0.356217 0.365904 0.368400 0.376103 0.376653 0.389969 0.393935 0.401419 0.407731 0.412607 0.416561 0.427394 0.440305 0.447881 0.453432 0.456971 0.472128 0.476943 0.480535 0.486102 0.488627 0.502006 0.506788 0.508659 0.519517 0.529679 0.538774 0.540151 0.557436 0.559435 0.563136 0.574807 0.594500 0.597570 0.602710 0.617726 0.632695 0.644760 0.654858 0.679449 0.703310 0.717924 0.742839 0.767030 0.787191 0.804780 0.809168 0.843228 0.851872 0.872168 0.876084 0.879622 0.888207 0.903421 0.905961 0.908565 0.934687 0.945550 0.949908 0.953204 0.977482 0.989804 0.996778 1.021826 1.030408 1.038407 1.050004 1.056551 1.070798 1.083810 1.092262 1.106207 1.115226 1.134446 1.139678 1.147773 1.175946 1.183257 1.194921 1.209222 1.220565 1.233229 1.243477 1.266847 1.286523 1.308370 1.325637 1.343471 1.376438 1.390487 1.430182 1.458593 1.469197 1.485721 1.612879 1.702241 1.704077 22.356674 22.450157 22.503610 22.564681 22.585295 22.589976 22.608618 22.617497 22.629335 22.638508 22.648309 22.665880 22.674178 22.690222 22.696845 22.718776 22.733984 22.744830 22.804479 41.545254 41.570002 29.116683 29.117353 15.955277 15.956483 15.953920 15.955718 15.956691 15.956593 15.954617 15.956697 15.956588 15.955953 15.957232 15.956401 15.956287 15.957145 15.957561 15.955988 15.952582 15.955722 15.955495 2.655449 2.617153 1.341636 1.405121 1.417352 1.438529 1.399282 1.465142 1.567323 1.482547 1.425167 1.459712 1.510488 1.406884 1.422602 1.447507 1.437268 1.312105 1.317394 1.286653 1.128046 1.007458 1.118754 1.232388 1.023399 1.472066 1.315611 1.327942 1.051489 1.234239 1.158017 1.225230 1.324945 1.223406 1.442782 1.152202 1.249284 1.546086 1.289800 1.255270 1.701677 1.300727 1.466521 1.399466 1.444469 1.410853 1.476417 1.389163 1.317747 1.412654 1.396696 1.507968 1.391679 1.601533 2.001649 2.331791 1.701798 2.011043 1.701651 1.505710 1.062733 1.135475 1.210099 1.166844 1.133692 1.073973 1.143603 1.136937 1.180306 1.141355 1.186913 1.303776 1.087624 1.224584 1.211690 1.191862 1.210437 1.267671 1.230638 1.190355 1.068778 1.281307 1.090604 1.423331 1.275887 1.535370 1.417961 1.373161 1.312693 1.335600 1.429903 1.293056 1.609379 1.390708 1.357968 1.442318 1.481237 1.634223 1.439211 1.550477 1.374373 1.378186 1.514941 1.644092 1.496506 1.646521 1.723940 1.436056 1.447731 1.732497 1.796812 1.700932 1.734324 1.785983 1.736645 1.731367 1.688260 1.811635 2.210631 1.953735 1.974131 1.825850 1.888752 2.123257 2.057121 1.760810 2.125802 2.061925 2.109155 1.937825 2.253034 1.983557 2.169008 2.150888 1.855719 2.423062 1.986612 2.070503 2.207496 2.138777 2.041243 2.460993 2.492923 2.347251 2.589534 2.025271 2.397995 2.214364 2.206129 2.223468 2.028896 1.946457 2.037864 2.611533 2.142286 1.905829 2.009636 2.506477 1.994559 2.178360 1.995744 2.348852 2.317122 2.175280 2.385286 2.379741 2.285479 2.408642 2.618005 2.715032 2.672060 2.577770 2.859826 2.754103 3.013519 2.735008 2.948639 2.979083 2.953027 2.992423 2.987171 2.966894 3.032090 2.947809 2.952254 3.022268 2.890827 2.696249 2.869341 2.663930 2.633285 2.687388 2.705608 2.771813 2.940833 2.844262 2.790312 2.792073 2.728626 2.822221 2.938313 2.731025 2.893570 2.817613 2.974017 2.908661 2.753772 2.823539 2.771326 3.068010 3.036725 2.985163 2.975923 3.204564 5.135993 5.135290 57.416714 57.415220 57.411738 57.406319 57.413440 57.413527 57.410214 57.400065 57.395488 57.403542 57.402505 57.387128 57.374309 57.395509 57.378967 57.395295 57.403559 57.392983 57.397062 105.842983 105.843286 8.830834321330D+02 PT6270.100S Wed Jul 5 23:12:13 2017 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 O O C 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 -0.153492 -0.204053 -0.171789 0.329986 -0.240710 -0.534100 -0.547916 0.307283 -0.546787 -0.625251 0.023959 -0.518044 -0.192564 -0.816944 -0.006668 0.403849 -0.504155 -0.551439 -0.824739 -0.557558 0.159306 0.259929 0.247871 0.231913 0.238828 0.223981 0.239985 0.226138 0.237624 0.234738 0.230435 0.245290 0.252524 0.259977 0.236501 0.231664 0.247534 0.230614 0.213622 0.248421 0.244303 0.268869 0.238473 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43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 C 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 1.13254 0.85913 0.97943 0.85333 1.06084 1.29019 1.01703 0.25503 0.40069 0.32668 1.13255 0.85914 0.97631 0.86918 1.05110 1.32184 0.98726 0.25880 0.44676 0.33322 1.17434 0.81394 0.71761 0.61882 0.86405 0.85474 0.89320 0.02754 0.03632 0.15775 1.17433 0.81385 0.71953 0.54822 0.85934 0.87987 0.85250 -0.06128 -0.02066 -0.05875 1.17430 0.81388 0.71802 0.63300 0.87553 0.85505 0.89799 0.06183 0.05742 0.13589 1.17429 0.81415 0.72219 0.66000 0.88066 0.87267 0.90498 0.15294 0.11287 0.20874 1.17427 0.81419 0.71987 0.65415 0.86629 0.88758 0.90944 0.12814 0.15781 0.21243 1.17447 0.81381 0.74996 0.44906 0.91194 0.87618 0.74614 -0.10548 -0.08445 0.15888 1.17428 0.81409 0.72121 0.66397 0.85473 0.88863 0.91899 0.06911 0.17789 0.26275 1.17424 0.81412 0.71756 0.69202 0.86691 0.90417 0.90756 0.14188 0.19969 0.20258 1.17474 0.81366 0.79400 0.38789 0.81234 0.90528 0.70210 0.09826 0.09478 0.16611 1.17427 0.81415 0.72290 0.64973 0.88742 0.87439 0.91418 0.13490 0.13263 0.20858 1.17427 0.81398 0.71761 0.62947 0.87432 0.86734 0.89592 0.04302 0.04605 0.11402 1.17423 0.81424 0.72102 0.73021 0.92332 0.92762 0.85838 0.24221 0.24950 0.14967 1.17438 0.81377 0.74481 0.48517 0.90765 0.87853 0.79469 0.06679 -0.08677 0.21232 1.17448 0.81370 0.75949 0.45023 0.90097 0.85677 0.79317 -0.07055 -0.09347 0.00746 1.17428 0.81421 0.71923 0.66208 0.87990 0.90142 0.88140 0.12269 0.19767 0.13398 1.17425 0.81415 0.72397 0.65318 0.92089 0.88324 0.87911 0.22226 0.14196 0.12601 1.17417 0.81427 0.72033 0.73969 0.93466 0.87962 0.92006 0.24341 0.17659 0.21383 1.17435 0.81392 0.74376 0.63524 0.88803 0.90440 0.83445 0.12384 0.17990 0.24219 1.17464 0.81386 0.79070 0.35058 0.83190 0.91099 0.71632 0.05871 0.04912 0.13158 0.51427 0.24132 0.51352 0.24968 0.51302 0.25865 0.51292 0.25504 0.51483 0.27000 0.51569 0.24747 0.51585 0.26242 0.51343 0.25597 0.51686 0.25637 0.51044 0.26656 0.51396 0.25390 0.50715 0.24343 0.50548 0.24335 0.51258 0.25798 0.51230 0.25725 0.50911 0.24652 0.51425 0.26002 0.51340 0.28030 0.50947 0.24415 0.50817 0.26105 0.51266 0.22716 0.51438 0.25850 0.50820 0.25169 0.50763 0.25459 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 O O C 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 -0.174890 -0.236158 -0.158306 0.293029 -0.222906 -0.503489 -0.524172 0.309484 -0.545656 -0.620735 0.050848 -0.513134 -0.176023 -0.790394 0.008655 0.407753 -0.486862 -0.539038 -0.816615 -0.540081 0.171601 0.244412 0.236800 0.228324 0.232039 0.215176 0.236840 0.221728 0.230605 0.226774 0.222997 0.232141 0.249423 0.251176 0.229442 0.230459 0.244370 0.225735 0.206300 0.246380 0.230779 0.260184 0.227123 0.240107 0.237776 0.00000 1.13488528e+00 -4.54342450e-01 1.39473196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8846 -1.1548 3.5451 4.7140 -181.1351 -115.0723 -126.6304 -2.5525 -1.3049 -0.4769 -40.1892 25.8736 14.3156 -2.5525 -1.3049 -0.4769 93.1113 2.0093 -11.9169 -0.4038 -27.2295 115.5947 1.9087 -4.4129 -11.0958 11.1883 -9448.1879 -1722.4647 -661.9582 -61.0322 -105.0648 -6.0624 31.5145 -15.5372 39.0484 -1377.5758 -1432.8934 -397.8109 8.5937 3.1307 -10.0154 0 -887.6718766 7.736E-9 2.375E-5 -29.8796866,19.2363975,10.6432891,-1.8977206,-0.9701689,-0.3545829 C01 [X(C19H24O2)] 1.1348853 -0.4543425 1.394732 @ -0.000035177 -0.000020812 0.000036418 0.000049365 0.000008951 0.000031717 0.000032485 0.000018114 -0.000030908 0.000000598 -0.000002237 -0.000005587 0.000003375 0.000034507 0.000037060 -0.000012172 0.000007091 0.000008921 0.000034794 -0.000003262 -0.000016505 0.000043181 -0.000035016 -0.000001239 -0.000014284 -0.000027353 -0.000001973 0.000001747 0.000020005 -0.000025117 0.000016537 -0.000022001 -0.000020497 0.000009234 0.000029567 0.000059799 -0.000020684 -0.000023129 0.000002398 -0.000004366 0.000003606 0.000000684 -0.000100334 -0.000055681 -0.000025323 0.000064271 0.000068983 -0.000002013 0.000030917 0.000020660 0.000008969 -0.000035973 -0.000019688 -0.000064847 0.000022750 -0.000006297 -0.000021946 -0.000009312 0.000002815 -0.000022558 -0.000073281 -0.000023866 0.000009831 -0.000010430 -0.000002504 0.000012648 -0.000008559 -0.000019383 -0.000017740 0.000006322 0.000002794 0.000011641 -0.000003407 -0.000005994 0.000005178 -0.000009238 -0.000004328 -0.000013049 -0.000001943 -0.000001789 0.000002096 -0.000009919 0.000011663 -0.000013615 0.000000957 0.000003644 -0.000000291 -0.000016047 0.000009672 0.000002252 -0.000009591 -0.000005284 0.000004696 0.000001331 -0.000009670 0.000001870 -0.000013370 -0.000004768 -0.000016727 -0.000012593 0.000011301 -0.000014575 0.000004285 -0.000007445 0.000003591 -0.000000271 -0.000002724 -0.000002989 -0.000005982 -0.000010403 0.000004423 0.000001168 0.000001551 -0.000009471 -0.000017568 0.000006212 0.000002800 0.000014314 0.000012281 -0.000013442 0.000021385 0.000015155 0.000014958 0.000005531 -0.000019368 0.000003081 0.000024580 0.000011676 0.000045263 0.000033645 0.000045903 -0.000001610 0.000001730 -0.000013151 0.000031726 260.20209999999986 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000129186 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19672.inp" -scrdir="/scratch/" chk=000129186-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 000129186 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 16 16 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000081 0.076470 0.012946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.978201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.2688692678 258 600 258 77 77 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.610235 0.000000 3.576608 7.388131 0.000000 2.497980 8.633485 1.555964 0.000000 4.969088 6.369843 1.547913 2.590525 0.000000 3.091718 8.409006 2.515738 1.539728 3.054127 0.000000 3.690916 8.188182 1.552142 2.453887 2.685516 3.813793 0.000000 5.303809 6.075193 2.503029 2.988987 1.546431 2.607482 3.971553 0.000000 6.129906 5.316686 2.556496 3.956594 1.547297 4.483314 3.141294 2.592341 0.000000 4.606754 7.447548 2.914865 2.539194 2.585285 1.560049 4.407526 1.529239 3.964942 0.000000 1.253537 9.613897 2.391641 1.542565 3.827686 2.627607 2.475325 4.385503 4.932978 3.960554 0.000000 2.493228 9.403071 2.424367 2.503451 3.898113 3.839303 1.556940 4.882526 4.580448 4.909225 1.547225 0.000000 7.426303 4.260739 3.891404 5.108418 2.529802 5.309820 4.662234 2.871177 1.547226 4.367899 6.275084 6.083492 0.000000 3.221563 9.492099 2.614337 1.562547 3.156752 2.558795 3.079907 3.693638 4.549258 3.131158 2.460746 3.240369 5.577880 0.000000 6.523988 4.909009 3.658187 4.322086 2.565982 3.772344 5.053043 1.384899 2.920421 2.568193 5.637538 6.041879 2.547425 5.074322 0.000000 7.455335 3.660883 4.183056 5.224055 2.939928 4.995404 5.295772 2.478290 2.465557 3.915731 6.438331 6.510142 1.524444 5.936978 1.482682 0.000000 8.742142 3.661692 5.170749 6.509883 3.946229 6.816292 5.650695 4.409491 2.622705 5.915119 7.554333 7.135844 1.549522 6.948340 3.922527 2.576045 0.000000 9.305829 2.453285 5.842922 7.256740 4.823376 7.441836 6.336071 5.102177 3.446493 6.624704 8.172490 7.709591 2.587466 7.953127 4.370426 2.915908 1.543684 0.000000 7.255153 5.159827 4.896699 5.279835 3.994503 4.328865 6.376848 2.569698 4.426241 3.086051 6.560192 7.181327 3.905588 6.069560 1.523515 2.554382 5.101966 5.311925 0.000000 8.556043 2.400798 5.377206 6.456435 4.261423 6.120336 6.433641 3.726986 3.583709 5.066188 7.584139 7.608960 2.535796 7.274547 2.512179 1.380072 2.884709 2.549769 2.941039 0.000000 9.521537 1.271742 6.203951 7.467456 5.133913 7.333752 7.002641 4.943051 4.063797 6.377126 8.483002 8.266439 2.995967 8.270069 3.875384 2.510790 2.533001 1.530483 4.412970 1.473902 0.000000 3.667018 6.993974 1.115022 2.150330 2.142985 2.636823 2.150829 2.660193 2.813423 3.132760 2.651902 2.694307 4.074815 3.533605 3.551357 4.068000 5.294663 5.676209 4.639664 5.075769 5.898735 0.000000 5.242401 7.045611 2.170305 2.803356 1.113852 3.424847 2.981325 2.163866 2.162154 2.872988 4.109111 4.207617 2.903410 2.764886 3.219252 3.580380 4.239770 5.379024 4.593570 4.950290 5.786908 3.062196 0.000000 3.125475 8.180154 2.781946 2.174677 3.481675 1.107296 4.051368 2.944350 4.696503 2.193691 2.808259 3.932450 5.543375 3.508574 3.859230 5.041682 6.989122 7.390968 4.261319 5.999297 7.190032 2.434247 4.120493 0.000000 3.057375 9.405095 3.494717 2.195667 4.045732 1.105590 4.631405 3.539156 5.527855 2.194845 2.984403 4.416058 6.305236 2.749322 4.658378 5.967421 7.831571 8.503843 5.008386 7.082062 8.348743 3.679847 4.231694 1.779911 0.000000 4.218298 8.631605 2.207058 2.854510 2.917522 4.308723 1.106342 4.334121 3.369957 4.748903 3.035171 2.210581 4.793144 2.887607 5.465416 5.653360 5.719277 6.621651 6.854170 6.870571 7.402039 3.084383 2.795034 4.774976 5.021109 0.000000 4.539770 7.724313 2.223982 3.434195 3.082738 4.646362 1.103203 4.413093 2.988667 5.117928 3.386255 2.222081 4.525082 4.157642 5.272591 5.238421 5.266692 5.785505 6.639025 6.229858 6.587515 2.452617 3.536178 4.714565 5.552610 1.780336 0.000000 6.385627 5.967321 2.929960 4.317341 2.182371 5.137662 2.980931 3.514899 1.106715 4.755561 5.139612 4.528614 2.193856 4.666947 3.973076 3.443440 2.806226 3.798235 5.490803 4.490248 4.731552 3.399344 2.378785 5.447307 6.130926 2.928700 2.708832 0.000000 6.065615 5.035914 2.670438 4.180964 2.190528 4.657409 3.161164 3.018795 1.108824 4.352947 4.919134 4.450823 2.189078 5.074923 3.191705 2.679412 2.967244 3.285731 4.570335 3.514034 3.870471 2.501409 3.068560 4.613318 5.753370 3.688810 2.746367 1.784219 0.000000 5.239434 7.493189 3.890381 3.482448 3.535559 2.175255 5.414216 2.186745 4.765300 1.101320 4.773097 5.822573 4.944466 4.118473 2.703192 4.178925 6.456679 7.027054 2.623288 5.128969 6.541449 3.894073 3.890434 2.476422 2.518435 5.825556 6.070358 5.657167 5.058575 0.000000 4.968178 8.043967 3.404498 2.843822 2.914446 2.178650 4.740621 2.146286 4.346487 1.111538 4.329314 5.290828 4.656843 2.834086 3.182741 4.426108 6.187001 7.101553 3.722324 5.653462 6.936245 3.910273 2.761638 3.090231 2.458288 4.833407 5.551208 4.978216 4.953960 1.762891 0.000000 7.579663 5.019431 4.143306 5.136887 2.627920 5.329599 4.945656 2.906420 2.141053 4.233774 6.439093 6.370657 1.111722 5.310915 2.758608 2.127070 2.157505 3.470988 4.053260 3.225404 3.805796 4.560865 2.579316 5.764424 6.217639 4.870535 5.001214 2.552516 3.068320 4.839321 4.256934 0.000000 2.836912 10.359552 3.368225 3.269056 4.741143 4.679295 2.253818 5.815534 5.393002 5.773282 2.192989 1.104834 6.903331 3.581471 7.023758 7.462984 7.888870 8.543206 8.194977 8.596182 9.204114 3.777017 4.857122 4.881463 5.100481 2.460612 2.847015 5.162262 5.347747 6.718881 6.009967 7.109840 0.000000 2.803717 9.369156 2.973758 3.237928 4.466366 4.327329 2.218406 5.346357 4.953613 5.449857 2.160106 1.107349 6.458769 4.236747 6.363820 6.767345 7.425100 7.786893 7.430109 7.726777 8.311601 2.823672 4.979196 4.133662 4.945113 3.082975 2.430953 4.979094 4.572960 6.257692 6.001209 6.908235 1.771650 0.000000 4.247896 9.074766 2.935788 2.222275 2.898184 2.818785 3.630187 3.288855 4.303044 2.802052 3.452348 4.141430 5.074944 1.103672 4.601241 5.454853 6.462322 7.581443 5.588979 6.819964 7.848194 3.900922 2.239528 3.869341 3.053264 3.318967 4.613296 4.460439 5.018440 3.784773 2.196456 4.625006 4.540947 5.118385 0.000000 3.513553 9.849835 2.876162 2.230972 3.500956 3.533193 2.763310 4.397357 4.656185 4.104887 2.668016 2.957742 5.807178 1.104588 5.752773 6.408409 7.032195 8.090796 6.895637 7.753084 8.601004 3.886862 2.997246 4.372030 3.790711 2.253709 3.814177 4.513894 5.193055 5.141713 3.813054 5.551352 3.018621 4.052712 1.780454 0.000000 3.051891 10.428543 3.550623 2.190290 4.171814 2.805629 3.993922 4.471705 5.614330 3.577221 2.725141 3.796010 6.596593 1.104644 5.834680 6.838348 8.003825 8.992276 6.647458 8.156018 9.228244 4.330326 3.802108 3.753944 2.544367 3.840742 5.093525 5.769821 6.099990 4.393127 3.195268 6.293653 3.994398 4.744021 1.787510 1.784463 0.000000 9.555859 3.769686 5.993782 7.221666 4.631784 7.440471 6.544797 4.926814 3.500452 6.372328 8.375999 8.046647 2.174080 7.513903 4.325600 3.016272 1.107547 2.160127 5.344199 3.184973 2.813278 6.196476 4.751085 7.695333 8.397073 6.510010 6.249163 3.654574 3.995076 6.840661 6.514643 2.313839 8.774259 8.410061 6.892643 7.628848 8.539087 0.000000 8.754876 4.554141 5.211551 6.603870 4.134876 7.147719 5.387182 4.936151 2.715983 6.401355 7.525182 6.914762 2.184287 6.936746 4.711285 3.491798 1.107115 2.189018 6.017012 3.933172 3.493993 5.447259 4.302457 7.372897 8.163190 5.328790 4.909442 2.448886 3.088933 7.078663 6.609745 2.642744 7.552367 7.229382 6.517326 6.845137 8.026826 1.776066 0.000000 10.329137 2.592611 6.857341 8.296656 5.845270 8.532187 7.229290 6.179953 4.415983 7.704829 9.178948 8.624809 3.546635 8.940361 5.431348 3.958208 2.204480 1.103748 6.308151 3.450011 2.156390 6.713152 6.324874 8.488186 9.593865 7.454237 6.603087 4.594887 4.270545 8.105195 8.140678 4.301270 9.408238 8.682586 8.551525 9.012886 9.996656 2.481776 2.564672 0.000000 8.769731 2.975620 5.433103 6.916162 4.675920 7.189746 5.794357 5.094428 3.255334 6.588045 7.657664 7.082700 2.900914 7.751913 4.519557 3.211745 2.194884 1.109659 5.530721 2.969181 2.144988 5.139485 5.371347 7.031539 8.283827 6.202092 5.121531 3.586618 2.767750 7.041720 7.174789 3.938573 7.922568 7.036995 7.532398 7.844996 8.791562 3.088924 2.521000 1.779933 0.000000 8.869391 2.613419 5.953721 6.882007 4.938418 6.314550 7.134455 4.111761 4.487108 5.243824 8.004042 8.179937 3.541514 7.781281 2.772167 2.164592 3.973078 3.514439 2.601601 1.095783 2.177225 5.538515 5.670440 6.087005 7.203736 7.650476 6.990529 5.466088 4.343374 5.076226 5.902629 4.129897 9.212621 8.243006 7.339623 8.372256 8.574207 4.186526 5.027753 4.317655 3.862002 0.000000 6.906022 6.255428 5.018373 5.067566 4.284752 3.889893 6.560008 2.742525 5.039296 2.663652 6.353815 7.193080 4.704021 5.783862 2.200856 3.501735 6.020090 6.345383 1.099372 4.032027 5.505436 4.822016 4.777022 3.885366 4.364935 7.019835 6.981051 6.070149 5.243696 1.881215 3.240812 4.704463 8.174891 7.496362 5.315835 6.721079 6.197110 6.253887 6.872304 7.360124 6.524927 3.679506 0.000000 8.281469 4.901138 5.777034 6.204180 4.684833 5.302114 7.215364 3.350375 4.948652 3.930835 7.550631 8.129555 4.098258 6.841671 2.176049 2.766891 5.101714 5.318320 1.105298 2.882106 4.280734 5.607806 5.144091 5.327977 5.931491 7.597924 7.441683 5.959460 5.196113 3.462706 4.354932 4.115343 9.118259 8.421656 6.230175 7.639373 7.432939 5.119990 6.100367 6.210578 5.740881 2.443405 1.780158 0.000000 7.456506 4.877555 5.243919 5.709856 4.544257 4.730576 6.681691 3.227718 4.816265 3.755661 6.822674 7.393902 4.386152 6.708641 2.179094 2.916056 5.440386 5.342640 1.107294 2.920744 4.301599 4.754708 5.315878 4.399347 5.442422 7.300499 6.832628 5.918664 4.704500 3.242751 4.569297 4.767342 8.458568 7.479718 6.367456 7.519962 7.280345 5.786443 6.374945 6.319005 5.433099 2.309786 1.776991 1.777557 0.000000 C19H24O2 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 0 260.20209999999986 AuxInfo=1/0/N:19,14,17,18,7,12,10,6,9,20,15,13,21,8,16,5,3,11,4,2,1/CRV:10.3,11.3,13.3,14.3,15.3,18.3,20.1,21.1/rA:45O1O1CCCCCC3CCC3CCCC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s6s8;s1s4;s7s11;s9;s4;s8;s13s15;s13;s17;s15;s16;s2s18s20;s3;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s12;s12;s14;s14;s14;s17;s17;s18;s18;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6645480 0.1711945 0.1515982 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= 15225 NPrTT= 76758 LenC2= 13657 LenP2D= 43994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.97D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.233517601257 -887.382029678257 -0.148512077000 -887.472415523995 -0.090385845738 -884.875402169528 2.597013354467 -887.332164197612 -2.456762028084 -887.561308381537 -0.229144183925 -887.614734160067 -0.053425778531 -887.669536391241 -0.054802231174 -887.671504125284 -0.001967734043 -887.671626484753 -0.000122359468 -887.671665755797 -0.000039271044 -887.671905638493 -0.000239882696 -887.671905908652 -0.000000270159 -887.671905991182 -0.000000082529 -887.671906284679 -0.000000293498 -887.671906321300 -0.000000036620 -887.671906324993 -0.000000003693 -887.671906325387 -0.000000000393 -887.671906325448 -0.000000000061 -887.671906325482 -0.000000000035 -887.671906325 20 8.830832032373e+02 -5.482612850021e+03 2.002588871190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864135. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.02D+02 2.00D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.30D+02 2.90D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 7.35D-01 5.12D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.89D-04 9.20D-04. 71 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.31D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.34D-12 8.79D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.42D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.755 6.896 190.525 19.557 -2.576 150.856 575.361 18.019 310.659 84.195 -7.849 295.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5296.600S Wed Jul 5 23:34:45 2017 -18.76356 -18.73575 -9.99205 -9.97217 -9.93171 -9.92793 -9.92646 -9.92391 -9.92360 -9.91929 -9.91860 -9.91457 -9.91228 -9.91213 -9.90889 -9.90705 -9.90541 -9.90470 -9.90130 -9.89910 -9.89844 -0.95882 -0.92676 -0.80836 -0.78584 -0.74564 -0.72297 -0.71903 -0.68501 -0.66865 -0.66141 -0.63381 -0.61523 -0.60758 -0.58318 -0.56010 -0.54311 -0.53141 -0.51074 -0.47544 -0.46685 -0.45434 -0.44327 -0.43373 -0.42401 -0.42233 -0.41943 -0.40453 -0.39945 -0.38628 -0.37988 -0.37666 -0.37199 -0.36790 -0.36492 -0.36253 -0.35674 -0.35145 -0.34679 -0.34445 -0.34032 -0.33513 -0.32541 -0.31911 -0.31829 -0.31182 -0.30799 -0.29954 -0.29606 -0.29259 -0.28604 -0.28179 -0.26442 -0.24915 -0.20576 -0.19945 -0.18401 -0.09534 -0.07175 -0.01869 0.02974 0.05886 0.06665 0.07192 0.08154 0.08304 0.09044 0.09668 0.09970 0.10642 0.10794 0.11350 0.11668 0.11917 0.12051 0.12957 0.13647 0.13776 0.14026 0.14740 0.14917 0.15249 0.15765 0.16221 0.16251 0.16548 0.17318 0.17795 0.18119 0.18704 0.18942 0.19623 0.19799 0.20092 0.20743 0.21208 0.21707 0.22146 0.22903 0.23515 0.24041 0.24332 0.24915 0.25231 0.26776 0.26965 0.27929 0.28967 0.29240 0.30004 0.30950 0.31189 0.31504 0.32408 0.32902 0.33257 0.33473 0.33837 0.34287 0.35159 0.35621 0.36590 0.36840 0.37607 0.37665 0.38998 0.39391 0.40141 0.40773 0.41261 0.41657 0.42739 0.44030 0.44789 0.45344 0.45697 0.47212 0.47694 0.48053 0.48610 0.48862 0.50198 0.50680 0.50865 0.51950 0.52967 0.53877 0.54014 0.55743 0.55944 0.56313 0.57478 0.59449 0.59757 0.60271 0.61772 0.63269 0.64475 0.65487 0.67946 0.70329 0.71791 0.74280 0.76702 0.78719 0.80478 0.80917 0.84324 0.85187 0.87217 0.87609 0.87963 0.88820 0.90343 0.90596 0.90856 0.93469 0.94555 0.94992 0.95321 0.97748 0.98981 0.99678 1.02182 1.03043 1.03842 1.05001 1.05651 1.07079 1.08381 1.09226 1.10620 1.11522 1.13445 1.13968 1.14778 1.17595 1.18326 1.19493 1.20922 1.22058 1.23323 1.24348 1.26685 1.28651 1.30837 1.32564 1.34346 1.37643 1.39048 1.43018 1.45858 1.46920 1.48572 1.61288 1.70225 1.70408 22.35667 22.45016 22.50361 22.56468 22.58529 22.58998 22.60862 22.61749 22.62933 22.63850 22.64831 22.66588 22.67418 22.69022 22.69684 22.71877 22.73398 22.74483 22.80447 41.54526 41.57000 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 O O C 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 -0.174903 -0.236163 -0.158521 0.292992 -0.223123 -0.503374 -0.523991 0.309629 -0.545611 -0.620796 0.050845 -0.513028 -0.176238 -0.790357 0.008427 0.407982 -0.486700 -0.539107 -0.816607 -0.540266 0.171704 0.244464 0.236876 0.228294 0.232021 0.215138 0.236830 0.221740 0.230591 0.226761 0.222999 0.232153 0.249397 0.251145 0.229455 0.230475 0.244357 0.225730 0.206297 0.246382 0.230797 0.260245 0.227131 0.240128 0.237803 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 C C C C C C C C C C C C C C C C C C C -0.174903 -0.236163 0.085942 0.292992 0.013753 -0.043059 -0.072023 0.309629 -0.093280 -0.171036 0.050845 -0.012487 0.055915 -0.086070 0.008427 0.407982 -0.054673 -0.061929 -0.111545 -0.280021 0.171704 0.00000 1.13554351e+00 -5.51095457e-01 1.35891033e+00 2.99755071e+02 6.89638476e+00 1.90525304e+02 1.95565041e+01 -2.57553432e+00 1.50856451e+02 -7.6080 -0.5003 -0.0005 -0.0002 0.0003 13.3889 29.9674 52.0762 61.7745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8954 52.0405 61.7631 97.2609 113.0807 120.7392 144.7414 166.8965 167.6763 180.1107 207.5813 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