Gaussian 09 GINC-KIMIK2107 CBGUSER 000158097 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:23,18,19,10,16,13,21,20,11,25,17,15,14,24,22,12,9,8,7,6,3,2,5,4,1/CRV:7.3,8.3,11.3,12.3,14.3,15.3/rA:48OOOOONCCCCCCCCC3CC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s1s7;s7;s8;s2s9;s6s10;s3s11s12;s8;s6;s15;s16;s17s18;s15;s17;s4s20;s2;s5s21s22;s4s5;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s18;s18;s19;s19;s20;s3;s21;s23;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24751.inp" -scrdir="/scratch/" chk=000158097.chk nprocshared=8 mem=21GB #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 000158097 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 25 25 7 9 12 23 14 42 22 25 24 25 8 13 16 8 9 10 11 15 12 26 13 27 28 14 29 30 14 31 32 33 34 17 20 18 35 36 19 21 19 37 38 39 40 22 41 24 43 24 44 45 46 47 48 1.4493 1.4285 1.4297 1.418 1.431 0.9724 1.3611 1.4421 1.3596 1.4421 1.4745 1.4666 1.4442 1.5291 1.5138 1.5004 1.5453 1.5521 1.5037 1.0775 1.5351 1.0955 1.0944 1.5406 1.0992 1.0953 1.5426 1.0989 1.0959 1.095 1.0959 1.4275 1.4174 1.5223 1.0972 1.0977 1.5095 1.4143 1.5217 1.0977 1.0967 1.0948 1.0981 1.3804 1.084 1.3752 1.0862 1.3659 1.0935 1.0951 1.0945 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 12 14 22 24 8 8 13 1 1 8 8 9 6 6 6 7 7 11 1 1 7 7 12 7 7 7 13 13 27 8 8 8 14 14 29 2 2 2 9 9 14 6 6 6 10 10 32 3 3 3 11 11 12 8 8 17 6 6 6 18 18 35 15 15 19 16 16 16 19 19 37 17 17 17 18 18 39 15 15 22 17 17 24 4 4 20 2 2 2 44 44 45 5 5 21 4 4 4 5 5 47 2 3 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 42 25 25 13 16 16 8 10 9 10 10 7 11 15 11 15 15 12 26 12 26 26 13 27 28 27 28 28 14 29 30 29 30 30 9 14 31 14 31 31 10 32 33 32 33 33 11 12 34 12 34 34 17 20 20 18 35 36 35 36 36 19 21 21 19 37 38 37 38 38 18 39 40 39 40 40 22 41 41 24 43 43 20 24 24 44 45 46 45 46 46 21 22 22 5 47 48 47 48 48 111.2148 107.6032 100.8987 100.8883 108.9117 120.9951 117.0044 115.043 109.1482 120.6389 109.8293 128.7382 93.8351 115.6583 114.4187 109.0283 111.4062 111.1646 111.0166 115.114 121.4256 118.032 117.2797 102.0593 112.3397 111.2788 111.141 111.1971 108.7463 111.4766 111.0148 111.673 108.7078 109.1451 104.5579 109.4189 107.477 107.6699 114.7759 108.8218 108.4513 103.044 112.4151 111.8262 110.3839 110.7433 108.3841 107.3685 108.5732 105.8834 114.544 110.1181 109.9499 122.2995 119.9289 117.743 116.5448 109.076 108.6174 109.0996 108.2554 104.5805 123.2774 120.3402 116.3797 112.6976 107.3707 111.0181 108.0534 111.1018 106.2721 113.2815 110.0473 109.3211 111.6396 107.1628 104.9912 119.9509 122.1866 117.861 119.1496 121.0995 119.7509 125.9113 112.4471 121.6409 110.8658 112.9526 107.4399 111.1344 106.5416 107.5709 126.2489 112.578 121.1725 113.1876 108.7066 108.7 108.7069 108.6979 108.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D158 23 23 23 12 12 12 42 42 42 25 25 22 22 22 25 25 24 24 24 13 13 13 16 16 16 8 8 8 16 16 16 8 8 8 13 13 13 1 1 1 9 9 9 10 10 10 8 8 10 10 1 1 1 8 8 8 9 9 9 6 6 6 7 7 7 15 15 15 6 6 7 7 11 11 1 1 1 7 7 7 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 2 2 2 9 9 9 31 31 31 8 8 20 20 8 8 17 17 6 6 6 35 35 35 36 36 36 15 15 15 21 21 21 15 15 19 19 16 16 16 37 37 37 38 38 38 15 15 41 41 17 17 43 43 4 4 20 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 23 23 23 14 14 14 22 22 25 25 25 24 24 25 25 25 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 9 14 31 44 45 46 11 12 34 20 24 5 47 48 21 22 4 47 48 7 11 15 7 11 15 10 32 33 10 32 33 18 35 36 18 35 36 6 11 15 6 11 15 6 11 15 12 26 12 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 17 20 17 20 17 20 2 14 31 2 14 31 2 14 31 6 32 33 6 32 33 6 32 33 3 12 34 3 12 34 3 12 34 3 11 34 3 11 34 3 11 34 19 21 19 21 22 41 22 41 19 37 38 19 37 38 19 37 38 18 39 40 18 39 40 24 43 24 43 17 39 40 17 39 40 17 39 40 4 24 4 24 5 22 5 22 5 21 5 21 -59.9946 174.7763 58.1258 89.3986 -36.0849 -154.5536 -59.2462 176.4037 58.3794 -179.8523 -0.164 0.1862 -120.7052 121.0616 179.7586 0.0278 -0.136 120.7553 -121.0125 -46.8805 -160.1287 68.7246 173.147 59.8988 -71.2479 38.0615 -80.7754 157.0363 179.834 60.9972 -61.1912 64.0211 -60.0192 -173.4457 -72.9089 163.0508 49.6244 -83.9617 34.866 157.919 -149.7108 -30.8831 92.17 39.6353 158.463 -78.4839 4.8931 -154.1469 173.5984 14.5584 107.4628 -11.6494 -133.8524 -19.5175 -138.6298 99.1672 170.8018 51.6895 -70.5135 160.6501 39.2926 -76.9656 56.5179 -64.8396 178.9021 -66.6794 171.9631 55.7048 55.4209 -126.5686 160.306 -21.6836 -77.8709 100.1395 169.8527 -69.2547 52.4538 -124.5473 -3.6548 118.0538 34.6431 155.5357 -82.7558 -9.8562 110.3854 -129.5812 110.0998 -129.6586 -9.6253 -128.5989 -8.3574 111.676 -179.2647 -58.62 65.9032 -56.5747 64.07 -171.4068 56.9083 177.5531 -57.9238 -87.9363 152.0874 27.4753 150.1108 30.1345 -94.4776 28.2008 -91.7755 143.6124 -0.9561 178.4254 -179.0079 0.3735 -178.7155 0.8218 -0.6156 178.9217 -66.3909 174.74 58.9732 57.6373 -61.2318 -176.9986 170.8873 52.0182 -63.7486 -60.2596 65.4983 -179.6844 120.3363 -113.9058 0.9115 0.0748 -179.9134 179.4976 -0.4906 79.6303 -45.2724 -159.7148 -161.8994 73.198 -41.2444 -45.6884 -170.5911 74.9665 -179.9191 0.4194 0.5238 -179.1377 179.9939 -0.2966 -0.0177 179.6917 0.0941 -179.6522 179.7975 0.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 17326 LenP2D= 55169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.31D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00217 0.00278 0.00394 0.00644 0.00758 0.00825 0.00982 0.01004 0.01169 0.01275 0.01374 0.01487 0.01970 0.02041 0.02101 0.02128 0.02240 0.02263 0.02340 0.02382 0.02445 0.02951 0.03129 0.03491 0.03604 0.03733 0.04008 0.04243 0.04734 0.04752 0.04974 0.05061 0.05413 0.05494 0.05577 0.05860 0.06071 0.06217 0.06768 0.06821 0.06991 0.07228 0.07634 0.07775 0.07828 0.07965 0.08228 0.08253 0.08276 0.08702 0.09251 0.09700 0.09901 0.10068 0.10097 0.10629 0.10698 0.11572 0.11618 0.11860 0.12127 0.12680 0.13461 0.14202 0.14891 0.15269 0.15461 0.15917 0.15996 0.16011 0.16074 0.16167 0.16265 0.17466 0.18103 0.19057 0.19632 0.21289 0.22032 0.22952 0.23512 0.24272 0.24868 0.25203 0.25497 0.25976 0.26836 0.27066 0.27892 0.28102 0.28953 0.29048 0.29487 0.29627 0.30384 0.30948 0.31348 0.32671 0.32960 0.33794 0.33822 0.33879 0.33931 0.33945 0.33959 0.33983 0.34035 0.34075 0.34157 0.34162 0.34209 0.34232 0.34246 0.34254 0.34321 0.34358 0.34510 0.34742 0.34945 0.35268 0.35898 0.36193 0.36979 0.38037 0.38395 0.39099 0.40169 0.40886 0.41343 0.43534 0.45678 0.46725 0.47831 0.49532 0.49713 0.52497 0.53745 RFO step: Lambda=-5.74313920D-07. 1 2 3 0.00130665 0.00000345 0.00000000 0.00000267 0.00000176 0.00000176 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 R53 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 A97 A98 A99 A100 A101 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 D158 2.87210 2.85696 2.79381 2.76773 2.79174 1.87103 2.68825 2.80811 2.68368 2.81449 2.81061 2.80657 2.76400 2.91907 2.81813 2.87779 2.92818 2.96398 2.89256 2.07796 2.96227 2.08184 2.08541 2.93138 2.08529 2.09050 2.91738 2.09939 2.10755 2.08963 2.09366 2.71152 2.70185 2.92866 2.09555 2.09423 2.89209 2.69995 2.92855 2.09588 2.09207 2.09701 2.08928 2.63176 2.06303 2.63404 2.06702 2.65436 2.09850 2.09573 2.08168 2.07966 2.09196 1.97908 1.90010 1.82611 1.82368 1.88463 2.14244 2.07898 1.99723 1.99484 2.11275 1.86162 2.26571 1.68163 2.00886 1.98402 1.89061 1.94295 1.93842 1.96091 2.00128 2.10484 2.09627 2.01353 1.78859 1.92098 1.95204 1.96373 1.94168 1.89607 1.92302 1.89691 1.94498 1.91488 1.88647 1.89735 1.90714 1.86122 1.92342 2.00919 1.88629 1.87595 1.81701 1.97680 1.91060 1.91962 1.95930 1.88175 1.93117 1.83159 1.91601 2.01197 1.90820 1.86163 2.12306 2.07483 2.08528 2.02612 1.88941 1.87521 1.89247 1.91680 1.85656 2.16684 2.09406 2.02219 1.95307 1.89114 1.93092 1.90075 1.91857 1.86691 2.02010 1.92741 1.88286 1.88307 1.89716 1.84529 2.07572 2.11999 2.08725 2.07690 2.10091 2.10537 2.23326 1.92644 2.12294 1.96146 1.93521 1.84846 1.90199 1.90277 1.91289 2.23995 1.93149 2.11138 1.87817 1.90379 1.90287 1.90179 1.89936 1.97545 -1.55635 2.54486 0.51387 1.09184 -1.04166 -3.11546 -1.24246 2.85996 0.86521 -3.01637 0.16054 -0.25352 -2.31426 1.80382 3.01494 -0.15599 0.25175 2.31378 -1.80787 -0.79911 -2.78300 1.23653 2.95698 0.97309 -1.29056 0.54853 -1.53624 2.64652 3.10174 1.01696 -1.08346 1.15835 -0.97363 -2.97211 -1.30464 2.84657 0.84809 -1.46198 0.61685 2.75297 -2.66201 -0.58318 1.55294 0.76198 2.84081 -1.30625 0.03718 -2.69724 2.82381 0.08939 1.76662 -0.32584 -2.43525 -0.45876 -2.55122 1.62256 2.99888 0.90641 -1.20300 2.89233 0.79366 -1.29682 1.03379 -1.06489 3.12782 -1.10509 3.07942 0.98894 0.92732 -2.22038 2.80365 -0.34405 -1.37124 1.76424 3.05376 -1.13625 0.96055 -2.03722 0.05596 2.15275 0.71550 2.80868 -1.37771 -0.03754 2.08565 -2.10239 2.02491 -2.13509 -0.03994 -2.12609 -0.00291 2.09224 -3.07599 -1.00150 1.09489 -0.98819 1.08630 -3.10050 1.07815 -3.13055 -1.03417 -1.60958 2.54465 0.42292 2.55531 0.42635 -1.69538 0.45284 -1.67611 2.48535 0.02168 -3.13523 -3.11377 0.01251 3.13399 -0.03093 -0.01358 3.10469 -1.09386 3.09342 1.05200 1.03650 -1.05941 -3.10083 3.05843 0.96252 -1.07890 -1.06692 1.07861 3.08740 2.08942 -2.04824 -0.03945 -0.00354 3.13799 3.12397 -0.01769 1.32904 -0.83968 -2.83291 -2.86387 1.25059 -0.74264 -0.82380 -2.99253 1.29743 -3.09680 0.00590 0.06767 -3.11281 3.10523 -0.00435 -0.03630 3.13730 -0.00267 3.11209 -3.11155 0.00321 -0.00007 -0.00008 -0.00005 -0.00004 -0.00006 0.00002 -0.00008 0.00006 -0.00007 0.00007 -0.00005 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00004 0.00009 0.00011 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00013 0.00000 -0.00003 -0.00001 -0.00002 0.00011 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00009 -0.00004 -0.00010 -0.00001 -0.00009 0.00003 0.00001 -0.00004 0.00001 -0.00003 -0.00002 -0.00002 0.00010 0.00009 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00009 -0.00007 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-0.00076 0.00045 -0.00007 0.00019 0.00007 0.00013 0.00001 0.00004 0.00007 -0.00004 -0.00002 -0.00007 0.00018 -0.00010 -0.00011 0.00000 -0.00013 0.00015 -0.00020 0.00018 0.00002 -0.00007 0.00001 0.00012 -0.00006 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00007 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00004 0.00005 -0.00009 0.00006 0.00002 0.00006 -0.00018 0.00009 0.00003 0.00017 -0.00002 -0.00002 -0.00006 -0.00011 0.00005 -0.00014 0.00007 -0.00040 0.00009 0.00042 0.00005 0.00034 -0.00050 -0.00368 -0.00374 -0.00411 0.00357 0.00346 0.00351 0.00547 0.00542 0.00535 0.00178 0.00263 -0.00422 -0.00410 -0.00381 -0.00194 -0.00265 0.00423 0.00413 0.00376 0.00013 0.00003 0.00016 -0.00061 -0.00071 -0.00058 -0.00038 -0.00037 -0.00036 0.00031 0.00032 0.00033 0.00014 0.00026 0.00022 -0.00067 -0.00055 -0.00059 -0.00001 0.00003 0.00021 -0.00020 -0.00016 0.00002 0.00014 0.00017 0.00036 0.00000 0.00019 -0.00047 -0.00028 -0.00024 -0.00020 -0.00026 -0.00038 -0.00033 -0.00040 0.00005 0.00009 0.00003 0.00007 -0.00002 0.00004 0.00003 -0.00006 0.00000 -0.00018 -0.00027 -0.00021 0.00008 -0.00016 0.00001 -0.00023 0.00022 -0.00002 0.00023 0.00038 0.00072 0.00012 0.00027 0.00061 0.00008 0.00023 0.00057 0.00050 0.00054 0.00042 0.00048 0.00052 0.00040 0.00052 0.00056 0.00044 0.00032 0.00033 0.00043 0.00039 0.00040 0.00050 0.00041 0.00043 0.00052 -0.00076 -0.00092 -0.00087 -0.00024 -0.00040 -0.00035 -0.00054 -0.00070 -0.00065 0.00035 -0.00007 0.00059 0.00017 0.00034 0.00001 0.00011 -0.00022 0.00045 0.00042 0.00040 0.00037 0.00033 0.00032 0.00033 0.00029 0.00028 -0.00050 -0.00054 -0.00053 -0.00009 -0.00013 -0.00012 -0.00028 -0.00002 -0.00067 -0.00042 -0.00009 -0.00006 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00067 -0.00028 0.00100 0.00005 -0.00067 0.00012 -0.00092 -0.00014 0.00002 -0.00063 0.00082 0.00017 2.87168 2.85706 2.79390 2.76761 2.79162 1.87107 2.68833 2.80797 2.68374 2.81447 2.81042 2.80646 2.76398 2.91920 2.81809 2.87782 2.92823 2.96403 2.89263 2.07792 2.96229 2.08182 2.08537 2.93148 2.08527 2.09051 2.91727 2.09934 2.10753 2.08964 2.09364 2.71148 2.70200 2.92869 2.09552 2.09421 2.89207 2.70012 2.92852 2.09586 2.09204 2.09702 2.08926 2.63161 2.06300 2.63388 2.06701 2.65433 2.09858 2.09573 2.08163 2.07961 2.09202 1.97910 1.90003 1.82583 1.82336 1.88478 2.14256 2.07914 1.99734 1.99496 2.11266 1.86150 2.26581 1.68162 2.00887 1.98380 1.89069 1.94305 1.93847 1.96115 2.00143 2.10478 2.09662 2.01321 1.78857 1.92098 1.95203 1.96369 1.94168 1.89613 1.92301 1.89694 1.94490 1.91495 1.88650 1.89733 1.90638 1.86167 1.92335 2.00938 1.88636 1.87608 1.81702 1.97685 1.91066 1.91958 1.95928 1.88168 1.93135 1.83149 1.91590 2.01197 1.90807 1.86178 2.12286 2.07501 2.08530 2.02605 1.88942 1.87532 1.89241 1.91682 1.85655 2.16686 2.09407 2.02215 1.95303 1.89120 1.93088 1.90076 1.91857 1.86691 2.02011 1.92739 1.88287 1.88305 1.89717 1.84530 2.07562 2.12003 2.08730 2.07682 2.10097 2.10540 2.23332 1.92626 2.12303 1.96148 1.93538 1.84845 1.90197 1.90272 1.91278 2.24000 1.93134 2.11145 1.87777 1.90388 1.90329 1.90184 1.89970 1.97495 -1.56003 2.54113 0.50977 1.09541 -1.03820 -3.11195 -1.23699 2.86539 0.87057 -3.01460 0.16318 -0.25774 -2.31836 1.80001 3.01300 -0.15864 0.25597 2.31791 -1.80410 -0.79898 -2.78297 1.23669 2.95637 0.97238 -1.29114 0.54815 -1.53661 2.64616 3.10205 1.01729 -1.08313 1.15849 -0.97336 -2.97189 -1.30531 2.84602 0.84749 -1.46199 0.61687 2.75318 -2.66221 -0.58335 1.55296 0.76212 2.84099 -1.30589 0.03718 -2.69705 2.82334 0.08911 1.76638 -0.32604 -2.43551 -0.45914 -2.55155 1.62216 2.99892 0.90651 -1.20297 2.89240 0.79364 -1.29678 1.03381 -1.06495 3.12782 -1.10528 3.07915 0.98873 0.92740 -2.22054 2.80366 -0.34428 -1.37102 1.76422 3.05399 -1.13586 0.96127 -2.03710 0.05623 2.15336 0.71558 2.80892 -1.37714 -0.03704 2.08619 -2.10197 2.02539 -2.13457 -0.03954 -2.12557 -0.00235 2.09268 -3.07567 -1.00117 1.09531 -0.98779 1.08671 -3.10000 1.07856 -3.13013 -1.03365 -1.61034 2.54373 0.42206 2.55507 0.42595 -1.69572 0.45230 -1.67682 2.48470 0.02203 -3.13531 -3.11317 0.01267 3.13433 -0.03092 -0.01347 3.10446 -1.09341 3.09383 1.05240 1.03687 -1.05908 -3.10051 3.05876 0.96282 -1.07862 -1.06742 1.07807 3.08687 2.08933 -2.04836 -0.03957 -0.00381 3.13797 3.12330 -0.01810 1.32896 -0.83974 -2.83297 -2.86388 1.25060 -0.74263 -0.82382 -2.99251 1.29744 -3.09613 0.00562 0.06867 -3.11276 3.10456 -0.00424 -0.03722 3.13716 -0.00265 3.11146 -3.11073 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000031 0.006708 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009464e-06 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 R53 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 25 25 7 9 12 23 14 42 22 25 24 25 8 13 16 8 9 10 11 15 12 26 13 27 28 14 29 30 14 31 32 33 34 17 20 18 35 36 19 21 19 37 38 39 40 22 41 24 43 24 44 45 46 47 48 1.5198 1.5118 1.4784 1.4646 1.4773 0.9901 1.4226 1.486 1.4201 1.4894 1.4873 1.4852 1.4626 1.5447 1.4913 1.5229 1.5495 1.5685 1.5307 1.0996 1.5676 1.1017 1.1036 1.5512 1.1035 1.1062 1.5438 1.111 1.1153 1.1058 1.1079 1.4349 1.4298 1.5498 1.1089 1.1082 1.5304 1.4288 1.5497 1.1091 1.1071 1.1097 1.1056 1.3927 1.0917 1.3939 1.0938 1.4046 1.1105 1.109 1.1016 1.1005 1.107 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A97 A98 A99 A100 A101 12 14 22 24 8 8 13 1 1 8 8 9 6 6 6 7 7 11 1 1 7 7 12 7 7 7 13 13 27 8 8 8 14 14 29 2 2 2 9 9 14 6 6 6 10 10 32 3 3 3 11 11 12 8 8 17 6 6 6 18 18 35 15 15 19 16 16 16 19 19 37 17 17 17 18 18 39 15 15 22 17 17 24 4 4 20 2 2 2 44 44 45 5 5 21 4 4 4 5 5 47 2 3 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 42 25 25 13 16 16 8 10 9 10 10 7 11 15 11 15 15 12 26 12 26 26 13 27 28 27 28 28 14 29 30 29 30 30 9 14 31 14 31 31 10 32 33 32 33 33 11 12 34 12 34 34 17 20 20 18 35 36 35 36 36 19 21 21 19 37 38 37 38 38 18 39 40 39 40 40 22 41 41 24 43 43 20 24 24 44 45 46 45 46 46 21 22 22 5 47 48 47 48 48 113.3932 108.8678 104.6284 104.4893 107.9813 122.7525 119.1165 114.4328 114.2958 121.0515 106.6628 129.8155 96.3504 115.099 113.6761 108.3239 111.3227 111.0635 112.3519 114.6647 120.5985 120.1074 115.367 102.4784 110.0643 111.8435 112.5133 111.2499 108.6371 110.1812 108.6849 111.4392 109.7146 108.0869 108.7103 109.2711 106.6398 110.204 115.1182 108.0765 107.4843 104.1068 113.2626 109.4692 109.9863 112.2597 107.8161 110.6478 104.9422 109.7794 115.2772 109.3317 106.6638 121.6422 118.8791 119.4779 116.088 108.2555 107.4414 108.4305 109.8243 106.3732 124.1509 119.9811 115.8627 111.9025 108.3541 110.6336 108.9049 109.9262 106.966 115.7435 110.4323 107.8801 107.8917 108.6991 105.7275 118.9299 121.4663 119.5904 118.9979 120.3731 120.6291 127.9563 110.377 121.6356 112.3831 110.8794 105.909 108.976 109.0208 109.6004 128.3399 110.666 120.973 107.611 109.0793 109.0265 108.9647 108.8251 113.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 23 23 23 12 12 12 42 42 42 25 25 22 22 22 25 25 24 24 24 13 13 13 16 16 16 8 8 8 16 16 16 8 8 8 13 13 13 1 1 1 9 9 9 10 10 10 8 8 10 10 1 1 1 8 8 8 9 9 9 6 6 6 7 7 7 15 15 15 6 6 7 7 11 11 1 1 1 7 7 7 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 2 2 2 9 9 9 31 31 31 8 8 20 20 8 8 17 17 6 6 6 35 35 35 36 36 36 15 15 15 21 21 21 15 15 19 19 16 16 16 37 37 37 38 38 38 15 15 41 41 17 17 43 43 4 4 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 12 12 12 23 23 23 14 14 14 22 22 25 25 25 24 24 25 25 25 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 9 14 31 44 45 46 11 12 34 20 24 5 47 48 21 22 4 47 48 7 11 15 7 11 15 10 32 33 10 32 33 18 35 36 18 35 36 6 11 15 6 11 15 6 11 15 12 26 12 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 17 20 17 20 17 20 2 14 31 2 14 31 2 14 31 6 32 33 6 32 33 6 32 33 3 12 34 3 12 34 3 12 34 3 11 34 3 11 34 3 11 34 19 21 19 21 22 41 22 41 19 37 38 19 37 38 19 37 38 18 39 40 18 39 40 24 43 24 43 17 39 40 17 39 40 17 39 40 4 24 4 24 5 22 5 22 5 21 5 -89.1723 145.8099 29.4428 62.5577 -59.6828 -178.5027 -71.1876 163.8638 49.573 -172.8254 9.1985 -14.5258 -132.5974 103.3513 172.7431 -8.9374 14.4241 132.5697 -103.5831 -45.7857 -159.4541 70.8482 169.4222 55.7539 -73.9439 31.4286 -88.0201 151.6347 177.7164 58.2677 -62.0775 66.3684 -55.7847 -170.2895 -74.7503 163.0966 48.5918 -83.7652 35.3428 157.7337 -152.5219 -33.4139 88.977 43.6585 162.7665 -74.8426 2.1304 -154.5403 161.7924 5.1217 101.22 -18.6694 -139.5296 -26.2847 -146.1742 92.9657 171.823 51.9335 -68.9266 165.7184 45.4733 -74.3023 59.2316 -61.0135 179.2109 -63.3173 176.4377 56.6621 53.1316 -127.2186 160.6373 -19.7128 -78.5663 101.0836 174.9675 -65.1021 55.0352 -116.7242 3.2062 123.3435 40.9952 160.9256 -78.9371 -2.1509 119.4987 -120.4581 116.019 -122.3314 -2.2883 -121.8162 -0.1666 119.8765 -176.2412 -57.3818 62.7324 -56.6189 62.2405 -177.6453 61.7732 -179.3675 -59.2533 -92.2222 145.7977 24.2317 146.4083 24.4282 -97.1379 25.9459 -96.0342 142.3998 1.2421 -179.6357 -178.4057 0.7165 179.5645 -1.7721 -0.7779 177.8855 -62.6738 177.2397 60.2749 59.3868 -60.6997 -177.6645 175.2349 55.1485 -61.8163 -61.1299 61.7998 176.895 119.715 -117.3553 -2.26 -0.2025 179.7938 178.9902 -1.0135 76.1486 -48.1104 -162.3138 -164.0875 71.6535 -42.5499 -47.2004 -171.4594 74.3372 -177.4336 0.338 3.8774 -178.351 177.9167 -0.2494 -2.0796 179.7543 -0.153 178.3098 -178.2788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 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6.713778 3.814643 6.773564 6.317745 6.239454 6.537710 3.580563 8.137425 8.550880 4.256854 8.588933 9.458770 10.132119 9.412406 8.136206 9.125559 4.342614 5.417543 8.581052 1.801109 1.806382 0.000000 8.583817 6.863538 8.641817 2.118583 2.120063 7.791004 7.175984 6.953927 7.466595 7.107610 7.815337 7.598849 7.510600 7.472830 5.498775 8.473360 5.496177 7.788634 6.893090 4.453341 4.454809 3.126689 7.778121 3.124127 1.100509 7.520453 7.975217 6.206904 8.832218 7.954997 8.678493 6.862345 8.512596 6.536412 9.063045 9.284788 8.667697 7.368918 7.553065 6.926707 4.885810 8.680093 4.907622 8.068203 8.743700 7.414536 0.000000 8.293129 5.981449 7.530593 2.122786 2.123143 7.712318 7.005561 6.633592 7.084289 7.326684 7.149933 6.846500 7.764641 6.570481 5.193278 8.357208 5.187776 7.728719 6.561901 4.192856 4.193597 2.919284 6.917828 2.917789 1.107017 7.259855 8.254415 6.599529 8.213904 7.192066 7.872278 7.295609 8.845467 5.524618 8.736325 9.307005 8.583686 7.566175 6.984486 6.601320 4.641955 7.469064 4.671452 7.437038 7.761013 6.481709 1.842794 0.000000 0.2666080 0.2159766 0.1554482 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= 289 289 289 290 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 17265 LenP2D= 54817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.67D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 288 288 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1166.69028418564 -1166.77847681110 -0.088192625462 -1167.01227607035 -0.233799259249 -1167.02398490734 -0.011708836988 -1167.04894545620 -0.024960548861 -1167.05078072690 -0.001835270698 -1167.05087994214 -0.000099215239 -1167.05090007547 -0.000020133328 -1167.05101644212 -0.000116366649 -1167.05101657159 -0.000000129477 -1167.05101695707 -0.000000385474 -1167.05101762382 -0.000000666748 -1167.05101766796 -0.000000044145 -1167.05101766967 -0.000000001713 -1167.05101767001 -0.000000000333 -1167.05101766998 0.000000000030 -1167.05101766998 -0.000000000005 -1167.05101767 17 1.163624222342e+03 -7.611768482170e+03 2.838400664950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 2818572288 MDV= 1852199705 LenX= 1852199705 LenY= 1852111648 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06410631e+00 -3.40235989e-01 -4.60415858e-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 8 8 8 8 8 7 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 0.052562063 -0.035257643 0.007561697 -0.018462843 0.010352885 0.018405520 0.028983037 0.012170016 0.011446845 -0.003270300 0.021424555 -0.010889589 -0.023133900 0.007406707 0.002231105 0.002116497 -0.014768472 0.006803735 0.000356799 0.018791837 0.001939580 0.001551939 0.001201711 -0.006056351 -0.020759982 0.001424925 -0.003331325 -0.017012571 0.009252855 -0.012793554 0.000331059 -0.005189086 -0.008388856 -0.010296853 -0.006525499 0.012356981 0.001347545 -0.000280131 -0.001038214 -0.007627424 -0.007301893 -0.008365025 -0.002852863 0.001662820 0.002218994 0.005263036 -0.009526380 0.001035719 0.000791659 0.000037200 0.003338989 0.000517138 -0.009670481 0.005492431 -0.010036920 0.002118772 -0.000940476 0.010408249 -0.001580226 -0.003045269 0.002484141 -0.010214746 0.004558741 0.047914871 -0.019807699 -0.002299861 0.002326653 0.026246801 -0.005129768 0.007695597 -0.040271584 0.019412516 -0.048104571 0.054679705 -0.016284997 0.002990911 0.009072653 -0.009574421 0.004589001 0.003928115 0.001264526 -0.004552920 0.002233947 -0.006137874 0.004261655 -0.000644138 -0.006369656 -0.008317373 0.000169847 0.005507808 0.009521911 -0.006624619 0.001661395 -0.012043237 -0.001382427 -0.003612342 0.001818069 -0.007642346 0.000842533 -0.009047883 0.004729517 -0.011258302 0.002729675 0.001584030 0.007612427 0.003927818 -0.004225205 -0.005971710 -0.001381797 -0.007730684 0.002266167 -0.003910107 0.001993355 -0.004712912 0.008732012 -0.002763091 0.005009855 -0.005730480 0.002043557 0.002526612 0.006201042 0.001709144 -0.001917121 -0.006039902 -0.005048802 0.013824503 -0.002772300 -0.003671435 0.002872789 0.001218250 -0.000173799 -0.011742724 0.008883189 -0.003998307 -0.002315552 -0.000478668 0.006141233 0.003223466 -0.003419755 -0.001154561 -0.006378621 -0.000271168 0.005077067 0.005139588 0.054679705 0.012694946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.09516107525 -1167.09520213964 -0.000041064391 -1167.09520213839 0.000000001246 -1167.09520252910 -0.000000390707 -1167.09520269180 -0.000000162699 -1167.09520270742 -0.000000015621 -1167.09520270825 -0.000000000825 -1167.09520270828 -0.000000000030 -1167.09520270830 -0.000000000028 -1167.09520271 9 1.161624378289e+03 -7.547294445071e+03 2.807736082533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 2818572288 MDV= 1852199705 LenX= 1852199705 LenY= 1852111648 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= 43956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.809423 -18.807895 -18.763015 -18.762518 -18.755420 -13.983420 -10.015967 -9.966169 -9.964850 -9.957242 -9.952273 -9.951522 -9.949004 -9.948846 -9.935009 -9.920347 -9.919125 -9.918746 -9.915538 -9.911516 -9.908746 -9.902803 -9.900078 -9.894121 -9.893542 -1.025675 -0.960939 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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AuxInfo=1/0/N:23,18,19,10,16,13,21,20,11,25,17,15,14,24,22,12,9,8,7,6,3,2,5,4,1/CRV:7.3,8.3,11.3,12.3,14.3,15.3/rA:48OOOOONCCCCCCCCC3CC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s1s7;s7;s8;s2s9;s6s10;s3s11s12;s8;s6;s15;s16;s17s18;s15;s17;s4s20;s2;s5s21s22;s4s5;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s18;s18;s19;s19;s20;s3;s21;s23;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000158097 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:23,18,19,10,16,13,21,20,11,25,17,15,14,24,22,12,9,8,7,6,3,2,5,4,1/CRV:7.3,8.3,11.3,12.3,14.3,15.3/rA:48OOOOONCCCCCCCCC3CC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s1s7;s7;s8;s2s9;s6s10;s3s11s12;s8;s6;s15;s16;s17s18;s15;s17;s4s20;s2;s5s21s22;s4s5;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s18;s18;s19;s19;s20;s3;s21;s23;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7364.inp" -scrdir="/scratch/" chk=000158097-Freq.chk nprocshared=8 mem=21GB #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 000158097 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000076 0.065584 0.008420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.071264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2410.8388186332 296 692 296 92 92 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 48 48 48 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 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,18,19,10,16,13,21,20,11,25,17,15,14,24,22,12,9,8,7,6,3,2,5,4,1/CRV:7.3,8.3,11.3,12.3,14.3,15.3/rA:48OOOOONCCCCCCCCC3CC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s1s7;s7;s8;s2s9;s6s10;s3s11s12;s8;s6;s15;s16;s17s18;s15;s17;s4s20;s2;s5s21s22;s4s5;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s18;s18;s19;s19;s20;s3;s21;s23;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.810111 0.000000 4.079743 3.116754 0.000000 6.549335 4.808221 6.709324 0.000000 7.876437 6.512354 7.547293 2.401161 0.000000 3.020114 5.442185 5.031068 6.125246 6.563465 0.000000 1.519849 3.594747 4.271370 5.205518 6.440616 2.259742 0.000000 2.576472 4.038525 3.851487 5.110858 5.792272 1.487309 1.544705 0.000000 1.511837 2.454065 3.725838 5.372794 6.961020 3.648403 1.491291 2.643199 0.000000 2.556100 4.842241 5.778924 5.349648 6.531911 2.407875 1.522860 2.460538 2.729728 0.000000 2.799311 3.764979 2.490973 5.920814 6.538273 2.562867 2.508418 1.549527 2.916276 3.805923 0.000000 2.527593 1.478419 2.396241 5.495550 6.957302 4.354404 2.625029 3.067604 1.530676 4.070102 2.614338 0.000000 3.357261 5.893321 6.159311 5.953913 6.576698 1.485174 2.409974 2.404503 3.880449 1.567566 3.801687 4.972499 0.000000 3.144221 2.424091 1.477324 5.483201 6.430683 3.887046 2.948265 2.542790 2.594708 4.423167 1.551219 1.543810 4.869910 0.000000 3.914005 4.152100 4.428623 3.792823 4.227392 2.558464 2.570641 1.568473 3.466892 3.108005 2.570625 3.699686 3.059639 3.059785 0.000000 4.289653 6.582706 5.610586 7.001181 6.972061 1.462648 3.685489 2.589453 4.998417 3.804901 3.187313 5.476472 2.541475 4.687152 3.325401 0.000000 5.171394 5.357734 5.164983 4.218464 3.793436 3.141413 3.897533 2.623035 4.867903 4.250058 3.341620 4.951134 3.747301 4.006397 1.434874 3.288959 0.000000 5.499943 7.139755 6.266323 6.621695 6.094085 2.556327 4.583088 3.286593 5.903359 4.593928 3.962263 6.263327 3.299932 5.302315 3.288201 1.549783 2.608472 0.000000 5.629148 6.396230 5.489514 5.739757 5.040585 3.120541 4.598026 3.117743 5.688714 4.947410 3.525593 5.730648 4.030977 4.575810 2.620418 2.568128 1.530426 1.549721 0.000000 4.260408 3.573053 4.818436 2.529873 3.642975 3.693755 2.863974 2.582716 3.344093 3.299378 3.504791 3.605070 3.792696 3.408459 1.429754 4.671881 2.474290 4.625489 3.910286 0.000000 6.390734 5.971368 6.112710 3.639085 2.532893 4.493899 5.024479 3.930717 5.866243 5.246756 4.623132 5.880682 4.858390 4.998668 2.479740 4.613346 1.428755 3.656682 2.508228 2.852457 0.000000 5.648417 4.436179 5.794651 1.422559 2.323310 4.850141 4.241341 3.860698 4.658800 4.482962 4.700665 4.782842 4.854849 4.503529 2.431078 5.632755 2.809739 5.238399 4.337528 1.392668 2.435372 0.000000 4.508859 1.464620 4.023976 5.794538 7.712686 6.646502 4.615724 5.328261 3.227755 5.762603 5.021976 2.459730 6.985934 3.680261 5.558305 7.854163 6.804928 8.521249 7.842614 4.882332 7.388565 5.670308 0.000000 6.567172 5.566313 6.372127 2.321242 1.420142 5.176549 5.140008 4.389852 5.760383 5.321927 5.160012 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4.953534 3.862426 5.780544 4.785783 5.818595 3.216331 1.791233 0.000000 2.441576 4.264776 2.717546 6.898216 7.604000 2.711645 2.731873 2.171241 3.055812 3.990205 1.103487 2.889156 3.961941 2.186054 3.517677 3.282123 4.296009 4.390078 4.264813 4.439306 5.640036 5.708312 5.321763 6.213419 7.932618 4.126313 4.480930 4.810792 0.000000 3.873107 4.520992 2.734397 6.217550 6.440327 2.967305 3.490179 2.208600 3.993100 4.638829 1.106246 3.537326 4.345072 2.166926 2.807897 3.095350 3.086274 3.581248 2.927758 3.927400 4.327166 4.917413 5.833320 5.085518 6.982914 5.079695 5.437027 5.201314 1.795729 0.000000 2.716999 2.134108 2.353930 6.575713 8.046805 4.981815 3.345733 3.856523 2.152318 4.778411 3.139142 1.110951 5.665648 2.155955 4.703735 6.038761 5.909504 6.981987 6.530741 4.709419 6.905767 5.891379 2.534607 6.879130 7.812227 2.684372 5.017837 5.261488 3.060132 4.032169 0.000000 4.341484 6.375238 6.789359 5.542139 5.913132 2.181265 3.167410 2.939070 4.614154 2.212731 4.425164 5.639161 1.115270 5.436913 3.026974 2.874202 3.424102 3.086694 3.799105 3.676510 4.303359 4.469999 7.536590 4.740514 6.437556 5.110960 2.982420 2.348811 4.784039 4.809214 6.453340 0.000000 3.759650 6.772484 6.902824 7.008472 7.608510 2.126793 3.187838 3.321621 4.575827 2.234560 4.548641 5.747607 1.105786 5.709366 4.139585 2.837876 4.733735 3.769810 4.789241 4.890426 5.854670 5.943827 7.772541 6.361794 8.048690 5.060842 2.408617 2.974684 4.478201 5.081017 6.305564 1.794784 0.000000 3.945128 2.368887 2.125494 4.619517 5.471827 4.244205 3.364533 2.798216 3.117587 4.691799 2.184403 2.142841 5.126202 1.107918 2.694804 4.994656 3.512928 5.299196 4.320688 2.817253 4.256893 3.677835 3.776030 4.310611 5.524120 3.950194 5.499373 4.866879 3.096357 2.487715 2.975025 5.482937 6.088365 0.000000 4.350741 6.532331 5.049426 7.510797 7.476162 2.094089 4.019730 2.833504 5.121684 4.484559 2.843801 5.340969 3.438280 4.383900 3.729440 1.108919 3.686247 2.172143 2.788613 5.115373 5.048443 6.119030 7.784275 6.096765 8.256906 6.134175 5.129116 5.258594 2.774859 2.548740 5.763839 3.909360 3.715904 4.808880 0.000000 4.715562 7.450792 6.515675 7.861984 7.850530 2.083067 4.280904 3.470838 5.634035 4.124405 4.113916 6.277662 2.706353 5.627552 4.295173 1.108218 4.284618 2.189728 3.522868 5.566399 5.541147 6.533827 8.649918 6.527663 8.642424 6.476560 4.612314 4.889251 3.996025 4.105278 6.758802 3.071324 2.551681 6.020364 1.775020 0.000000 6.386903 8.111041 6.938293 7.618151 6.872458 3.472620 5.598485 4.284642 6.898014 5.615972 4.745259 7.188061 4.239724 6.130964 4.342956 2.171268 3.522462 1.109092 2.178413 5.692958 4.417458 6.236603 9.494987 5.709420 7.992883 7.826117 6.416689 6.054358 5.061849 4.204539 7.835962 4.038673 4.522671 6.160648 2.488316 2.472998 0.000000 5.822228 7.480654 7.023933 6.365407 5.800670 2.849879 4.745819 3.661486 6.152062 4.420106 4.659124 6.703456 3.067857 5.910698 3.441429 2.199238 2.784081 1.107074 2.190130 4.589155 3.584386 5.068584 8.843148 4.656569 6.819633 6.928025 5.279848 4.642422 5.129021 4.442007 7.503153 2.514460 3.510589 5.826220 3.099147 2.550035 1.781090 0.000000 5.465965 6.155035 4.747232 6.250297 5.697167 3.294005 4.666138 3.121500 5.586377 5.306430 3.013518 5.397193 4.498093 4.072464 2.956491 2.692538 2.181600 2.165573 1.109692 4.280081 3.227988 4.848071 7.579778 4.434483 6.655139 6.603888 6.259258 5.680587 3.692138 2.159438 6.073795 4.513340 5.218139 3.932730 2.452954 3.706284 2.565351 3.084776 0.000000 6.726925 7.242522 6.306784 6.075968 4.928738 4.182546 5.656470 4.194788 6.721653 5.935547 4.544501 6.694622 4.978093 5.481643 3.488550 3.492192 2.145589 2.173152 1.105599 4.616572 2.504445 4.749240 8.704096 3.897181 6.161379 7.628992 6.958363 6.063155 5.304839 3.835189 7.513917 4.584833 5.699590 5.098088 3.686270 4.319820 2.387924 2.607023 1.766036 0.000000 3.744429 2.865947 4.701161 2.812861 4.474497 3.968964 2.486442 2.792600 2.591713 3.015292 3.640903 3.010998 3.937836 3.291090 2.205803 5.167307 3.474613 5.392393 4.817596 1.091707 3.943480 2.152410 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5.467923 3.029213 5.433796 5.368377 2.781070 6.795135 4.232874 5.828475 7.959908 7.175660 8.732661 8.225227 5.121438 7.819419 5.993362 1.110476 7.289902 7.419896 2.461769 5.502894 5.448886 5.548561 6.302961 2.791411 7.393434 7.488908 4.455557 7.980815 8.651968 9.737758 8.971479 8.043343 9.145042 4.134367 5.607236 8.879483 0.000000 4.798766 2.129041 3.754540 6.761288 8.543027 7.078731 5.169845 5.788546 3.752999 6.439767 5.204658 2.735423 7.576495 3.820968 6.183704 8.201101 7.379180 8.953980 8.271045 5.693971 8.048963 6.536773 1.109012 7.662074 7.939848 3.674887 6.647097 6.602926 5.358304 5.962895 2.378208 8.217306 8.308061 4.091758 7.988362 8.988270 9.863741 9.388162 7.868783 9.142346 4.919504 4.568191 9.028420 1.806650 0.000000 5.492808 2.059874 4.744703 5.576821 7.557917 7.421133 5.409348 6.048307 4.115091 6.462221 5.812459 3.372936 7.702299 4.409007 6.026144 8.616595 7.196209 9.141976 8.346405 5.158275 7.583102 5.697933 1.101578 6.906759 6.713778 3.814643 6.773564 6.317744 6.239453 6.537709 3.580563 8.137424 8.550879 4.256853 8.588933 9.458769 10.132118 9.412405 8.136206 9.125559 4.342613 5.417543 8.581051 1.801109 1.806382 0.000000 8.583816 6.863538 8.641816 2.118583 2.120062 7.791004 7.175983 6.953927 7.466595 7.107610 7.815337 7.598848 7.510600 7.472830 5.498775 8.473360 5.496177 7.788633 6.893090 4.453341 4.454809 3.126688 7.778120 3.124127 1.100509 7.520453 7.975217 6.206904 8.832218 7.954997 8.678493 6.862345 8.512596 6.536412 9.063044 9.284787 8.667697 7.368919 7.553065 6.926706 4.885809 8.680092 4.907623 8.068203 8.743700 7.414535 0.000000 8.293128 5.981449 7.530593 2.122786 2.123142 7.712319 7.005560 6.633591 7.084290 7.326684 7.149933 6.846500 7.764641 6.570481 5.193277 8.357208 5.187775 7.728718 6.561900 4.192857 4.193596 2.919284 6.917828 2.917789 1.107017 7.259855 8.254415 6.599528 8.213903 7.192066 7.872278 7.295609 8.845467 5.524618 8.736324 9.307005 8.583685 7.566175 6.984485 6.601319 4.641955 7.469063 4.671452 7.437038 7.761013 6.481709 1.842794 0.000000 C19H23NO5 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 0 322.20699999999977 AuxInfo=1/0/N:23,18,19,10,16,13,21,20,11,25,17,15,14,24,22,12,9,8,7,6,3,2,5,4,1/CRV:7.3,8.3,11.3,12.3,14.3,15.3/rA:48OOOOONCCCCCCCCC3CC3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s1s7;s7;s8;s2s9;s6s10;s3s11s12;s8;s6;s15;s16;s17s18;s15;s17;s4s20;s2;s5s21s22;s4s5;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s18;s18;s19;s19;s20;s3;s21;s23;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2666080 0.2159766 0.1554482 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= 19306 NPrTT= 98497 LenC2= 17265 LenP2D= 54817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.67D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 288 289 289 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1166.76504029256 -1166.83263661803 -0.067596325466 -1167.05036649054 -0.217729872518 -1167.06835049854 -0.017984007997 -1167.09316558486 -0.024815086320 -1167.09512001469 -0.001954429829 -1167.09517915700 -0.000059142310 -1167.09519110864 -0.000011951635 -1167.09519433066 -0.000003222024 -1167.09518773018 0.000006600483 -1167.09518861375 -0.000000883570 -1167.09518841986 0.000000193882 -1167.09518883167 -0.000000411809 -1167.09518885645 -0.000000024776 -1167.09518885783 -0.000000001385 -1167.09518885791 -0.000000000073 -1167.09518885794 -0.000000000028 -1167.09518885793 0.000000000007 -1167.09518886 18 1.161624406634e+03 -7.547294415741e+03 2.807736001616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471964. IVT= 286130 IEndB= 286130 NGot= 2818572288 MDV= 1852199213 LenX= 1852199213 LenY= 1852111156 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= 43956 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979199920. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 3.46D+02 8.50D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.24D+02 2.64D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.86D-01 5.41D-02. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 4.16D-04 1.33D-03. 92 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 4.68D-08 1.42D-05. 8 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 5.31D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.53D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.719 -12.683 245.458 5.656 15.030 176.797 416.425 -38.483 422.397 18.338 51.683 307.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5644.100S Sat Sep 2 06:34:44 2017 -18.80942 -18.80789 -18.76302 -18.76253 -18.75542 -13.98342 -10.01597 -9.96617 -9.96485 -9.95724 -9.95227 -9.95153 -9.94901 -9.94884 -9.93501 -9.92035 -9.91912 -9.91875 -9.91553 -9.91152 -9.90874 -9.90281 -9.90008 -9.89412 -9.89355 -1.02567 -0.96094 -0.94187 -0.93285 -0.91813 -0.85150 -0.78815 -0.73639 -0.72722 -0.70547 -0.68873 -0.67635 -0.66531 -0.63028 -0.62361 -0.60604 -0.59676 -0.57156 -0.56729 -0.56252 -0.53274 -0.52968 -0.50675 -0.48587 -0.46549 -0.46320 -0.46171 -0.45079 -0.44712 -0.44237 -0.43733 -0.42014 -0.41015 -0.40809 -0.40383 -0.39568 -0.39227 -0.38517 -0.37528 -0.37110 -0.36730 -0.36235 -0.35815 -0.35262 -0.34888 -0.33478 -0.33250 -0.32712 -0.32319 -0.32204 -0.31257 -0.30488 -0.30355 -0.29990 -0.29852 -0.29242 -0.28729 -0.27374 -0.27069 -0.26275 -0.25148 -0.22184 -0.21745 -0.21242 -0.19882 -0.18217 -0.15419 -0.03779 -0.03247 0.02213 0.02856 0.03501 0.04962 0.05239 0.06883 0.07364 0.07711 0.08169 0.08709 0.09067 0.09611 0.10198 0.10375 0.10547 0.11156 0.11538 0.12550 0.12947 0.12998 0.13251 0.13927 0.14635 0.15049 0.15564 0.16113 0.16409 0.16862 0.17448 0.17798 0.17957 0.18244 0.18440 0.18996 0.19506 0.19824 0.20430 0.21123 0.21604 0.21978 0.22301 0.22656 0.23726 0.23977 0.24435 0.24665 0.24894 0.25624 0.26024 0.26350 0.27226 0.27360 0.27847 0.28285 0.28716 0.29158 0.30173 0.30856 0.31646 0.32694 0.33048 0.33892 0.34375 0.35085 0.35178 0.35758 0.35992 0.37195 0.37576 0.37867 0.38460 0.38605 0.39028 0.39478 0.39849 0.40575 0.42122 0.42343 0.43301 0.43650 0.44683 0.45417 0.45782 0.46546 0.46893 0.47423 0.48737 0.49571 0.49839 0.50798 0.51530 0.52160 0.52689 0.53326 0.54778 0.55688 0.58104 0.59420 0.60039 0.60864 0.61146 0.62265 0.62738 0.63417 0.64486 0.66644 0.69633 0.69999 0.71154 0.72347 0.74208 0.75469 0.77091 0.78194 0.79762 0.81221 0.81704 0.82569 0.83755 0.84910 0.85632 0.85970 0.87549 0.88661 0.89329 0.91335 0.92624 0.93732 0.94579 0.96221 0.96386 0.97032 0.97864 0.98315 0.99836 1.00991 1.02254 1.02644 1.04601 1.05745 1.06511 1.06962 1.07490 1.08427 1.09455 1.10170 1.11266 1.12329 1.12987 1.13748 1.14692 1.15514 1.16655 1.17264 1.20822 1.20852 1.22293 1.22692 1.23039 1.25165 1.29465 1.32105 1.34847 1.37593 1.38512 1.40640 1.42086 1.44926 1.47109 1.51028 1.54810 1.63532 1.72835 1.75919 1.76942 1.78421 1.84012 22.30806 22.45432 22.46341 22.52040 22.53403 22.57123 22.57601 22.58343 22.58982 22.64801 22.65118 22.66491 22.68401 22.68822 22.69984 22.71944 22.74483 22.76581 22.82397 31.60434 41.50586 41.53272 41.55415 41.56197 41.57486 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 O O O O O N 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 -0.278261 -0.292551 -0.453492 -0.264070 -0.266035 -0.158843 0.254862 0.251263 -0.235413 -0.555439 -0.563223 -0.035280 -0.381982 -0.176538 0.318468 -0.445662 0.396586 -0.386207 -0.610434 -0.486596 -0.598630 0.122762 -0.513890 0.166697 -0.205834 0.236400 0.251164 0.240724 0.263632 0.196768 0.240961 0.195359 0.221806 0.264168 0.214592 0.211536 0.203777 0.220394 0.202550 0.228025 0.285040 0.336663 0.257524 0.200655 0.219616 0.236350 0.239175 0.230862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.278261 -0.292551 -0.116828 -0.264070 -0.266035 -0.158843 0.254862 0.251263 0.000988 -0.063551 -0.102823 0.205681 0.035183 0.087630 0.318468 -0.019534 0.396586 0.037965 -0.179859 -0.201556 -0.341106 0.122762 0.142732 0.166697 0.264203 0.00000 8.68765400e-01 -2.34516669e-02 5.41001083e-02 2.32718522e+02 -1.26828005e+01 2.45457970e+02 5.65634398e+00 1.50303950e+01 1.76796718e+02 -9.1213 -0.0008 -0.0005 -0.0005 8.2088 11.3709 36.6120 48.6373 56.1128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5894 48.5915 56.1019 69.0838 98.1890 103.4087 108.5841 133.8347 136.7379 157.6729 170.2723 200.5729 208.6096 219.5421 234.0000 240.2812 259.7084 272.2727 289.5657 310.7261 326.3628 343.1912 358.4745 375.6351 389.1668 403.7367 430.4291 444.5421 454.1005 480.3295 490.0172 505.4070 528.6592 552.4707 591.9509 612.5283 657.8019 664.1541 673.4423 696.2235 704.6009 714.9875 744.5974 784.7049 794.8745 826.4995 830.8090 846.8702 860.8051 865.0924 875.5470 879.7457 882.6142 890.3347 916.0608 944.4343 962.8525 968.0249 973.1750 986.0705 1007.9180 1029.7290 1037.5592 1048.0235 1055.6742 1061.1480 1072.3820 1082.5105 1088.9463 1108.2508 1113.0805 1122.0550 1128.4423 1135.4754 1150.4787 1164.9925 1176.0431 1184.5645 1190.8655 1196.5230 1205.7455 1221.4957 1229.8089 1241.5421 1248.5730 1258.5854 1264.1373 1281.9338 1284.7289 1296.0087 1306.2611 1316.7185 1326.4659 1334.0126 1339.2709 1354.5824 1359.3859 1361.4110 1386.6887 1399.2440 1403.4126 1433.1691 1434.6969 1451.9022 1453.3759 1456.5824 1460.6982 1461.5142 1471.8582 1472.2804 1481.8057 1488.8994 1494.3199 1617.1251 1619.0442 2894.0347 2935.3204 2962.7653 2967.5521 2974.7085 2975.0540 2993.6535 3002.7465 3007.3333 3016.0695 3017.3340 3018.6530 3027.6200 3030.9464 3041.1805 3077.7929 3084.5885 3094.2668 3102.7888 3109.2170 3159.4482 3180.5499 3570.1114 4.5690 4.5324 3.5082 3.9097 2.4587 3.5508 3.4453 3.8731 2.7804 2.1334 1.8611 1.8398 2.8007 2.2313 3.0012 4.1718 4.1751 4.8192 3.5278 4.1724 3.6478 4.5225 5.3801 3.7207 4.2967 3.3615 3.4880 2.6470 3.6705 3.7767 4.2854 3.3803 3.6109 3.0388 4.6092 4.0005 4.2764 6.5417 8.5349 5.3177 4.8339 5.4538 4.0034 4.0448 3.1882 1.9072 5.6617 1.7472 2.8283 2.6597 1.5799 2.1140 3.1296 2.6482 2.5962 2.6738 2.8171 3.3170 5.7802 2.5335 3.3506 2.3098 3.8710 2.5298 2.4388 2.3976 1.4992 2.3063 2.9584 2.1309 1.3010 2.1019 1.1647 1.5561 1.4209 1.8152 1.5118 2.4674 1.3895 1.4213 1.1949 1.5108 1.5377 1.3992 4.8990 2.0431 1.4097 1.5805 1.4132 1.3404 1.3472 1.5351 1.4324 1.3366 1.5215 1.3339 1.3097 1.3986 4.6060 1.9674 2.6368 3.1574 1.1375 1.1076 1.1013 1.1070 1.1855 1.0576 1.2608 1.2891 1.0978 1.6612 1.0949 7.8246 9.8458 1.0706 1.0342 1.0603 1.0638 1.0628 1.0831 1.0617 1.0827 1.0644 1.1019 1.0928 1.0983 1.0621 1.0951 1.1017 1.0899 1.0990 1.1029 1.0985 1.1093 1.0922 1.0912 1.0662 0.0036 0.0063 0.0065 0.0110 0.0140 0.0224 0.0239 0.0409 0.0306 0.0312 0.0318 0.0436 0.0718 0.0634 0.0968 0.1419 0.1659 0.2105 0.1743 0.2373 0.2289 0.3138 0.4073 0.3093 0.3834 0.3228 0.3807 0.3082 0.4459 0.5134 0.6063 0.5087 0.5946 0.5465 0.9516 0.8843 1.0902 1.7001 2.2806 1.5187 1.4139 1.6427 1.3077 1.4674 1.1868 0.7676 2.3025 0.7383 1.2348 1.1728 0.7136 0.9640 1.4364 1.2368 1.2836 1.4051 1.5388 1.8313 3.2254 1.4514 2.0055 1.4430 2.4552 1.6371 1.6013 1.5907 1.0158 1.5923 2.0669 1.5420 0.9497 1.5592 0.8738 1.1821 1.1080 1.4515 1.2320 2.0399 1.1610 1.1989 1.0235 1.3281 1.3702 1.2707 4.4997 1.9068 1.3273 1.5303 1.3743 1.3265 1.3544 1.5681 1.4849 1.4014 1.6079 1.4420 1.4260 1.5273 5.2183 2.2695 3.0598 3.8210 1.3795 1.3756 1.3705 1.3838 1.4903 1.3309 1.6093 1.6463 1.4203 2.1698 1.4405 12.0559 15.2061 5.2830 5.2500 5.4838 5.5196 5.5411 5.6480 5.6060 5.7519 5.6715 5.9055 5.8619 5.8967 5.7363 5.9273 6.0033 6.0829 6.1607 6.2217 6.2308 6.3182 6.4235 6.5037 8.0070 0.0975 0.0739 1.2777 4.4008 12.1032 1.4644 2.3818 0.5289 1.5907 0.6441 12.3176 30.2021 18.9455 32.2086 16.0015 10.4360 2.0186 21.7426 1.0820 6.1946 3.4094 4.9769 2.2742 6.5316 2.4590 1.5149 2.6584 13.5578 13.0957 3.3575 0.4326 5.7844 5.7820 4.7075 28.3165 11.1347 1.9299 6.8493 5.3733 5.2830 20.5102 2.1173 1.6535 7.7261 10.9238 5.4577 30.6399 4.8980 9.5668 25.9256 0.0507 26.7256 3.7367 34.6194 4.9709 30.0493 4.4278 40.0662 148.3952 12.6818 48.7247 27.3017 91.9165 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