Gaussian 09 GINC-KIMIK2022 CBGUSER 000295927 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,22,20,10,14,18,9,19,7,17,21,12,16,11,8,6,5,15,13,24,2,1,3,4/CRV:12.3,13.3,14.3,16.3,19.3,20.3,22.1,24.1/rA:56O1OOO1CC3CCCCC3C3C3CCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s6;s5;s1s8s11;s10;s2;s12s15;s15;s17;s14;s18;s19;s20;s22;s3s4s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s17;s17;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31719.inp" -scrdir="/scratch/" chk=000295927.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295927 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 16 16 16 16 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 15 52 24 56 24 6 8 12 25 7 11 9 26 27 13 28 29 10 30 31 14 32 33 13 34 16 35 19 36 37 16 17 38 41 18 39 40 20 42 43 21 44 45 22 46 47 24 48 49 23 50 51 53 54 55 1.2046 1.4474 0.975 1.3805 0.9936 1.2072 1.5328 1.5485 1.5018 1.1176 1.4873 1.3457 1.5347 1.1116 1.1264 1.5307 1.1029 1.1043 1.5343 1.1078 1.1091 1.5347 1.1082 1.1079 1.4848 1.0769 1.3342 1.0925 1.5329 1.1077 1.1077 1.508 1.5377 1.1136 1.0905 1.5299 1.1086 1.1103 1.5343 1.1095 1.1086 1.5324 1.1089 1.1105 1.5348 1.1065 1.1071 1.498 1.1128 1.1134 1.5256 1.1171 1.1075 1.0959 1.0966 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|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 A102 A103 A104 15 24 6 6 6 8 8 12 5 5 7 6 6 6 9 9 26 5 5 5 13 13 28 7 7 7 10 10 30 9 9 9 14 14 32 6 6 13 5 5 16 1 1 8 10 10 10 19 19 36 2 2 2 16 16 17 12 12 15 15 15 15 18 18 39 17 17 17 20 20 42 14 14 14 21 21 44 18 18 18 22 22 46 19 19 19 24 24 48 20 20 20 23 23 50 22 22 22 53 53 54 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 52 56 8 12 25 12 25 25 7 11 11 9 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 13 34 34 16 35 35 8 11 11 19 36 37 36 37 37 16 17 38 17 38 38 15 41 41 18 39 40 39 40 40 20 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 24 48 49 48 49 49 23 50 51 50 51 51 53 54 55 54 55 55 4 21 21 110.6539 112.846 104.2593 111.2764 108.7553 111.9338 109.407 110.9631 121.5797 111.834 126.5746 113.3821 110.2507 108.7024 109.7112 109.5593 104.8812 105.4802 112.2427 112.7713 110.7415 110.3077 105.3952 111.1803 109.7262 109.9164 109.9431 109.8054 106.1444 111.2468 110.0317 109.9758 109.8491 109.8756 105.7153 111.1 128.5532 120.3468 123.3788 114.5577 122.0619 125.0036 127.7298 107.2667 111.0595 109.8805 109.8742 110.0326 110.0189 105.8448 109.0518 102.9856 107.4818 113.0851 112.1838 111.4712 122.7508 123.1931 114.0489 113.5675 108.6001 108.5269 110.7957 110.0516 104.9118 113.0599 109.5926 108.9375 110.0653 109.4486 105.4493 111.2454 110.2521 110.3813 109.7942 109.6547 105.3481 111.2818 110.4222 109.8755 109.576 110.0637 105.4621 111.1265 111.0583 110.848 110.0256 108.7245 104.8567 111.8935 109.494 109.9741 109.622 109.7758 105.9038 111.8251 111.5854 111.3037 107.2503 107.3993 107.2253 119.4512 109.364 131.1819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 56 56 8 8 12 12 25 25 6 6 6 12 12 12 25 25 25 6 6 8 8 25 25 5 5 5 11 11 11 5 5 7 7 6 6 6 26 26 26 27 27 27 5 5 28 28 29 29 7 7 7 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 6 6 34 34 5 5 35 35 10 10 10 36 36 36 37 37 37 2 2 17 17 38 38 2 2 2 16 16 16 38 38 38 15 15 15 39 39 39 40 40 40 17 17 17 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 19 19 48 48 49 49 20 20 20 50 50 50 51 51 51 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 24 24 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 16 17 38 4 21 7 11 7 11 7 11 13 28 29 13 28 29 13 28 29 16 35 16 35 16 35 9 26 27 9 26 27 13 34 13 34 10 30 31 10 30 31 10 30 31 1 11 1 11 1 11 14 32 33 14 32 33 14 32 33 19 36 37 19 36 37 19 36 37 1 8 1 8 15 41 15 41 21 44 45 21 44 45 21 44 45 12 41 12 41 12 41 18 39 40 18 39 40 18 39 40 20 42 43 20 42 43 20 42 43 22 46 47 22 46 47 22 46 47 24 48 49 24 48 49 24 48 49 23 50 51 23 50 51 23 50 51 3 4 3 4 3 4 53 54 55 53 54 55 53 54 55 -58.6578 -179.0119 63.1835 0.3329 -179.1151 176.5892 -2.246 55.7544 -123.0808 -66.7723 114.3925 2.3829 123.0661 -118.0698 122.7777 -116.5391 2.325 -113.8018 6.8815 125.7456 -130.3344 49.1994 113.4493 -67.0169 -9.0897 170.4441 45.6271 169.0751 -76.4755 -135.7193 -12.2713 102.1781 1.1282 -178.9204 -177.6361 2.3153 177.4734 55.634 -60.7318 53.7301 -68.1092 175.5249 -60.9023 177.2584 60.8925 178.1772 -1.8512 56.5168 -123.5115 -59.7679 120.2038 178.8219 56.8485 -59.2095 -59.4651 178.5616 62.5035 56.9624 -65.0109 178.9311 -179.6484 58.3749 -57.6932 -57.5691 -179.5458 64.3861 58.3248 -63.6519 -179.7199 -179.5262 0.5031 0.5179 -179.4528 177.9722 -0.9877 -1.5275 179.5126 -179.7163 -57.6619 58.3173 -57.8283 64.2262 -179.7946 58.4128 -179.5328 -63.5536 142.5634 -38.3897 -103.5069 75.54 23.6143 -157.3388 170.1691 -66.0861 47.438 52.6244 176.3693 -70.1066 -74.8713 48.8736 162.3977 66.4832 -56.7008 -171.6025 -56.0577 -179.2416 65.8566 -171.6295 65.1865 -49.7153 -168.8717 -46.9523 68.9669 -45.9497 75.9698 -168.111 69.5013 -168.5793 -52.66 -175.6218 61.5472 -54.5969 62.0586 -60.7724 -176.9165 -53.2346 -176.0657 67.7903 -179.7411 58.511 -57.4625 57.8498 -63.8981 -179.8716 -57.6887 -179.4365 64.5899 -160.4505 20.1881 -37.0264 143.6122 77.2849 -102.0765 -59.9814 60.1496 179.892 61.6929 -178.1761 -58.4337 177.6268 -62.2423 57.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18032 LenP2D= 54501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.01D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00134 0.00168 0.00303 0.00311 0.00315 0.00331 0.00350 0.00353 0.00392 0.00401 0.00470 0.00534 0.00675 0.00918 0.00962 0.01046 0.01428 0.01637 0.01891 0.01941 0.02220 0.02654 0.03301 0.03434 0.03449 0.03464 0.03495 0.03499 0.03524 0.03574 0.03693 0.04156 0.04219 0.04405 0.04583 0.04693 0.04758 0.04777 0.04792 0.04801 0.04802 0.04818 0.04822 0.04961 0.05095 0.05249 0.05495 0.05515 0.05566 0.05622 0.05776 0.06220 0.06744 0.08077 0.08202 0.08280 0.08314 0.08379 0.08416 0.08450 0.08481 0.08721 0.08769 0.09504 0.09658 0.09680 0.12118 0.12158 0.12195 0.12256 0.12273 0.12294 0.12427 0.12687 0.13021 0.13294 0.14867 0.15392 0.15908 0.15998 0.16002 0.16006 0.16016 0.16037 0.16081 0.17949 0.20388 0.20944 0.21049 0.21789 0.21850 0.21880 0.21911 0.21926 0.21994 0.22098 0.22220 0.22397 0.23553 0.24265 0.24728 0.24993 0.25802 0.26596 0.26838 0.27154 0.28841 0.28958 0.29002 0.29014 0.29089 0.29101 0.29169 0.29348 0.29437 0.29857 0.30178 0.30511 0.31144 0.31726 0.31898 0.31953 0.32207 0.32289 0.32344 0.32414 0.32507 0.32552 0.32618 0.32697 0.32708 0.32736 0.32752 0.32785 0.32820 0.32831 0.32841 0.32858 0.32864 0.32886 0.32924 0.33030 0.33187 0.33207 0.33403 0.34040 0.34098 0.34132 0.34283 0.34455 0.34772 0.35824 0.36662 0.42432 0.48822 0.49853 0.52481 0.54558 0.62055 0.95720 1.02106 RFO step: Lambda=-9.93061252D-09. 1 2 0.00115710 0.00000069 0.00000037 0.00000004 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 R54 R55 R56 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 A102 A103 A104 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 2.38365 2.81099 1.87412 2.65687 1.88207 2.36241 2.91922 2.94603 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1.96985 1.92343 1.90609 1.89945 1.90688 1.85453 1.97429 1.94068 1.93989 1.88106 1.88045 1.84118 1.97441 1.90521 1.90413 1.91119 1.91232 1.85260 1.93931 1.93611 1.94618 1.87728 1.88103 1.88109 2.12497 1.93594 2.22228 -0.93500 -3.06211 1.16044 -0.00014 -3.14119 3.06221 -0.08837 0.89996 -2.25062 -1.18487 1.94773 0.11542 2.23242 -1.94658 2.26508 -1.90111 0.20308 -1.90303 0.21396 2.31815 -2.12499 1.01679 2.09789 -1.04351 -0.03549 3.10629 1.06432 -3.07343 -1.03182 -2.06683 0.07861 2.12021 0.02195 -3.11570 -3.12921 0.01633 3.13391 1.00600 -1.03192 0.98309 -1.14482 3.10045 -1.03944 3.11583 1.07792 3.04368 -0.10780 0.89816 -2.25332 -1.14350 1.98821 3.13603 1.00834 -1.01507 -1.02406 3.13144 1.10803 1.01666 -1.11103 -3.13444 -3.13215 1.02066 -1.00352 -1.00483 -3.13521 1.12380 1.01826 -1.11211 -3.13629 -3.09583 0.05587 0.04198 -3.08950 -3.13394 -0.01389 0.00746 3.12751 -3.13828 -1.01093 1.01730 -1.01145 1.11590 -3.13906 1.01957 -3.13627 -1.10804 2.04691 -1.07404 -2.20266 0.95957 -0.05125 3.11098 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0.00044 0.00037 0.00043 -0.00001 -0.00009 -0.00003 -0.00011 -0.00025 -0.00023 -0.00023 -0.00020 -0.00018 -0.00017 -0.00023 -0.00020 -0.00020 0.00014 0.00011 0.00020 0.00017 0.00020 0.00017 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00021 -0.00020 -0.00019 -0.00021 -0.00020 -0.00020 -0.00019 -0.00018 -0.00018 -0.00010 -0.00006 -0.00002 0.00002 -0.00009 0.00002 -0.00006 0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 0.00026 0.00015 0.00024 0.00014 0.00024 0.00013 -0.00014 -0.00013 -0.00011 -0.00015 -0.00014 -0.00012 -0.00020 -0.00019 -0.00017 -0.00065 -0.00059 -0.00059 -0.00062 -0.00057 -0.00056 -0.00066 -0.00061 -0.00060 -0.00013 -0.00016 -0.00014 -0.00017 -0.00021 -0.00019 -0.00019 -0.00023 -0.00020 -0.00019 -0.00016 -0.00012 -0.00019 -0.00016 -0.00012 -0.00019 -0.00015 -0.00011 -0.00047 -0.00045 -0.00044 -0.00044 -0.00041 -0.00040 -0.00044 -0.00042 -0.00041 -0.00056 -0.00067 -0.00060 -0.00071 -0.00065 -0.00076 -0.00053 -0.00052 -0.00053 -0.00057 -0.00056 -0.00057 -0.00056 -0.00055 -0.00056 2.38363 2.81104 1.87412 2.65685 1.88206 2.36239 2.91922 2.94603 2.86641 2.09639 2.84771 2.58842 2.94020 2.09042 2.09944 2.91719 2.08542 2.09016 2.91853 2.09446 2.09454 2.91930 2.09839 2.09700 2.79710 2.06533 2.56855 2.08394 2.91838 2.09782 2.09811 2.85722 2.91335 2.09994 2.08146 2.92262 2.09259 2.09324 2.92322 2.09821 2.09589 2.91045 2.09180 2.09178 2.92182 2.09683 2.09775 2.86529 2.09342 2.09374 2.91720 2.09855 2.09611 2.09120 2.09066 2.08894 1.88976 1.90417 1.81077 1.97016 1.89136 1.98943 1.91642 1.88327 2.12216 1.94707 2.21391 1.98684 1.91731 1.90227 1.90743 1.87784 1.86810 1.84676 1.97524 1.94918 1.93072 1.89772 1.86397 1.95377 1.90829 1.91059 1.91667 1.90711 1.86529 1.97598 1.90563 1.90902 1.90630 1.90780 1.85522 1.94179 2.20321 2.13817 2.18359 2.01916 2.08044 2.19080 2.22194 1.87039 1.96503 1.90710 1.90651 1.91335 1.91233 1.85633 1.92235 1.82291 1.91028 1.97601 1.90584 1.92459 2.16871 2.09735 2.01694 2.00309 1.87828 1.87469 1.92107 1.91837 1.86253 2.00376 1.91140 1.88881 1.90565 1.89402 1.85424 1.95880 1.91780 1.91743 1.90836 1.90877 1.84946 1.96979 1.92344 1.90613 1.89945 1.90689 1.85453 1.97432 1.94065 1.93994 1.88103 1.88047 1.84113 1.97444 1.90518 1.90413 1.91117 1.91233 1.85260 1.93931 1.93612 1.94616 1.87728 1.88103 1.88108 2.12495 1.93591 2.22232 -0.93514 -3.06228 1.16037 -0.00018 -3.14133 3.06230 -0.08830 0.90011 -2.25049 -1.18473 1.94785 0.11531 2.23224 -1.94676 2.26490 -1.90135 0.20283 -1.90319 0.21374 2.31793 -2.12509 1.01666 2.09784 -1.04359 -0.03558 3.10618 1.06473 -3.07308 -1.03142 -2.06639 0.07898 2.12064 0.02194 -3.11579 -3.12924 0.01622 3.13366 1.00577 -1.03215 0.98289 -1.14500 3.10027 -1.03966 3.11563 1.07771 3.04381 -0.10769 0.89836 -2.25315 -1.14330 1.98838 3.13596 1.00827 -1.01515 -1.02415 3.13135 1.10792 1.01657 -1.11112 -3.13454 -3.13236 1.02046 -1.00371 -1.00505 -3.13541 1.12360 1.01807 -1.11230 -3.13647 -3.09593 0.05581 0.04197 -3.08948 -3.13403 -0.01387 0.00739 3.12756 -3.13834 -1.01099 1.01722 -1.01152 1.11583 -3.13914 1.01950 -3.13634 -1.10812 2.04717 -1.07388 -2.20242 0.95971 -0.05101 3.11111 -3.12577 -0.98092 1.01875 1.06599 -3.07234 -1.07267 -1.07504 1.06981 3.06948 1.14418 -1.00650 -3.02073 -0.97750 -3.12817 1.14078 -3.02408 1.10843 -0.90580 3.05930 -1.09636 0.93466 -1.07014 1.05739 3.08841 0.94387 3.07139 -1.18077 -3.13917 1.02456 -1.02097 1.01129 -1.10817 3.12949 -1.00662 -3.12608 1.11158 -3.13739 1.01323 -1.00410 1.00481 -1.12775 3.13810 -1.01318 3.13744 1.12011 -3.13082 0.01124 -0.97811 2.16396 1.00097 -2.14016 -1.04518 1.04227 3.13908 1.08403 -3.11170 -1.01489 3.10930 -1.08643 1.01038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.006406 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924441e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 15 52 24 56 24 6 8 12 25 7 11 9 26 27 13 28 29 10 30 31 14 32 33 13 34 16 35 19 36 37 16 17 38 41 18 39 40 20 42 43 21 44 45 22 46 47 24 48 49 23 50 51 53 54 55 1.2614 1.4875 0.9917 1.406 0.9959 1.2501 1.5448 1.559 1.5168 1.1094 1.5069 1.3697 1.5559 1.1062 1.111 1.5437 1.1036 1.1061 1.5444 1.1083 1.1084 1.5448 1.1104 1.1097 1.4802 1.0929 1.3592 1.1028 1.5443 1.1101 1.1103 1.512 1.5417 1.1112 1.1015 1.5466 1.1073 1.1077 1.5469 1.1103 1.1091 1.5402 1.1069 1.1069 1.5462 1.1096 1.1101 1.5163 1.1078 1.108 1.5437 1.1105 1.1092 1.1066 1.1063 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 15 24 6 6 6 8 8 12 5 5 7 6 6 6 9 9 26 5 5 5 13 13 28 7 7 7 10 10 30 9 9 9 14 14 32 6 6 13 5 5 16 1 1 8 10 10 10 19 19 36 2 2 2 16 16 17 12 12 15 15 15 15 18 18 39 17 17 17 20 20 42 14 14 14 21 21 44 18 18 18 22 22 46 19 19 19 24 24 48 20 20 20 23 23 50 22 22 22 53 53 54 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 52 56 8 12 25 12 25 25 7 11 11 9 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 13 34 34 16 35 35 8 11 11 19 36 37 36 37 37 16 17 38 17 38 38 15 41 41 18 39 40 39 40 40 20 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 24 48 49 48 49 49 23 50 51 50 51 51 53 54 55 54 55 55 4 21 21 108.276 109.099 103.7493 112.8851 108.3656 113.9869 109.8011 107.9022 121.5918 111.559 126.8469 113.8424 109.8532 108.9888 109.2886 107.5911 107.033 105.8114 113.175 111.678 110.6238 108.7293 106.798 111.942 109.3379 109.4687 109.8181 109.2685 106.8731 113.2173 109.1842 109.3787 109.2218 109.3083 106.2961 111.2564 126.2348 122.5084 125.109 115.6899 119.2011 125.5245 127.3076 107.1652 112.5871 109.2687 109.2351 109.6278 109.5682 106.36 110.1418 104.4475 109.4518 113.2146 109.1937 110.2741 124.2608 120.1659 115.5627 114.7707 107.6189 107.411 110.0668 109.9154 106.7139 114.805 109.5171 108.2194 109.1881 108.5187 106.2405 112.2322 109.8813 109.8599 109.3401 109.3638 105.9674 112.864 110.2046 109.211 108.8302 109.256 106.257 113.1188 111.1926 111.1476 107.7767 107.7418 105.4916 113.1254 109.1606 109.0985 109.5029 109.5676 106.146 111.1141 110.9311 111.5079 107.5602 107.7751 107.7783 121.7516 110.9213 127.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 52 56 56 8 8 12 12 25 25 6 6 6 12 12 12 25 25 25 6 6 8 8 25 25 5 5 5 11 11 11 5 5 7 7 6 6 6 26 26 26 27 27 27 5 5 28 28 29 29 7 7 7 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 6 6 34 34 5 5 35 35 10 10 10 36 36 36 37 37 37 2 2 17 17 38 38 2 2 2 16 16 16 38 38 38 15 15 15 39 39 39 40 40 40 17 17 17 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 19 19 48 48 49 49 20 20 20 50 50 50 51 51 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 24 24 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 16 17 38 4 21 7 11 7 11 7 11 13 28 29 13 28 29 13 28 29 16 35 16 35 16 35 9 26 27 9 26 27 13 34 13 34 10 30 31 10 30 31 10 30 31 1 11 1 11 1 11 14 32 33 14 32 33 14 32 33 19 36 37 19 36 37 19 36 37 1 8 1 8 15 41 15 41 21 44 45 21 44 45 21 44 45 12 41 12 41 12 41 18 39 40 18 39 40 18 39 40 20 42 43 20 42 43 20 42 43 22 46 47 22 46 47 22 46 47 24 48 49 24 48 49 24 48 49 23 50 51 23 50 51 23 50 51 3 4 3 4 3 4 53 54 55 53 54 55 53 54 -53.5717 -175.4461 66.4885 -0.008 -179.9768 175.4515 -5.0634 51.5641 -128.9508 -67.8883 111.5968 6.6131 127.908 -111.531 129.7797 -108.9254 11.6356 -109.0358 12.259 132.82 -121.7531 58.2576 120.2005 -59.7888 -2.0335 177.9773 60.9808 -176.0943 -59.1192 -118.4208 4.5041 121.4792 1.2575 -178.5164 -179.2906 0.9355 179.56 57.6396 -59.1245 56.3269 -65.5934 177.6425 -59.5555 178.5242 61.76 174.3898 -6.1764 51.4606 -129.1056 -65.5178 113.916 179.6812 57.7738 -58.1594 -58.6741 179.4185 63.4853 58.2503 -63.6572 -179.5903 -179.4592 58.4793 -57.4975 -57.5728 -179.6343 64.3889 58.3421 -63.7194 -179.6962 -177.3782 3.2011 2.4055 -177.0152 -179.5617 -0.7958 0.4272 179.1932 -179.8101 -57.922 58.2868 -57.9518 63.9362 -179.855 58.417 -179.695 -63.4862 117.2795 -61.5378 -126.2033 54.9794 -2.9366 178.246 -179.0851 -56.1951 58.3764 61.0856 -176.0244 -61.4529 -61.5835 61.3065 175.8779 65.5936 -57.634 -173.0413 -55.9711 -179.1987 65.3939 -173.2292 63.5432 -51.8642 175.2922 -62.8077 53.5599 -61.3045 60.5956 176.9633 54.0907 175.9908 -67.6415 -179.8501 58.7119 -58.4907 57.9537 -63.4843 179.3132 -57.6645 -179.1025 63.6949 -179.7321 58.0795 -57.5058 57.5967 -64.5917 179.8231 -58.0253 179.7863 64.201 -179.3507 0.6827 -56.0072 124.0262 57.3883 -122.5783 -59.854 59.7477 179.8866 62.1428 -178.2555 -58.1165 178.182 -62.2163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 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-0.01755 -0.01885 0.04632 -0.17524 0.06985 -0.07186 0.07401 0.03671 0.07537 -0.15540 0.05409 -0.01117 -0.10228 -0.04260 -0.00175 0.00241 -0.04050 -0.14599 -0.00359 -0.00720 0.00756 -0.02314 0.03317 -0.08274 0.06708 -0.07409 0.37200 0.05197 -1.15020 -0.21900 -0.33791 0.06139 0.23395 -0.07396 -0.48043 -0.36598 0.27674 -0.61016 0.69894 0.14330 1.32622 0.23073 -0.35785 0.16028 0.03752 -0.25200 0.12568 0.03666 0.01972 0.08799 0.17699 -0.07424 0.04493 -0.06304 -0.07239 0.08517 0.01662 -0.16245 -0.06440 -0.13061 0.11417 0.02383 0.35281 0.05344 -0.11717 0.04325 -0.02477 0.07178 0.04099 -0.04448 -0.00423 -0.31049 0.02740 0.02112 0.07487 -0.02649 -0.01048 -0.01295 -0.10708 -0.43896 0.06182 -0.05147 0.11869 -0.24281 0.03211 -0.04807 0.10098 0.15786 -0.00023 -0.00728 0.28957 0.00054 0.00109 0.02423 0.00893 0.00409 0.01476 -0.03513 -0.00108 0.02851 -0.02035 -0.01043 -0.03771 0.00676 0.03479 0.00007 -0.01041 -0.00544 0.00619 -0.00126 -0.00363 -0.00148 -0.00409 0.00462 0.00051 0.00037 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 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 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -2.4744 -0.9952 1.0554 2.8683 -162.9611 -164.7784 -150.7055 -23.9911 0.8979 7.6578 -3.4794 -5.2967 8.7761 -23.9911 0.8979 7.6578 -204.4861 9.0566 8.4607 -88.7202 -91.5933 108.0506 21.9582 46.5037 -2.5676 52.6929 -10270.7342 -4034.7062 -2145.3750 -1160.9031 73.4220 -699.0088 283.5261 172.5069 164.4896 -3032.2172 -2297.7144 -1053.1141 4.8516 76.5782 -98.8803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,22,20,10,14,18,9,19,7,17,21,12,16,11,8,6,5,15,13,24,2,1,3,4/CRV:12.3,13.3,14.3,16.3,19.3,20.3,22.1,24.1/rA:56O1OOO1CC3CCCCC3C3C3CCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s6;s5;s1s8s11;s10;s2;s12s15;s15;s17;s14;s18;s19;s20;s22;s3s4s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s17;s17;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2118559 0.0938204 0.0773753 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= 276 278 279 280 281 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 17688 LenP2D= 52853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.06D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 277 278 281 282 283 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1080.14207896264 -1080.36197078259 -0.219891819955 -1080.58795925513 -0.225988472538 -1077.41185010950 3.176109145624 -1080.30292970052 -2.891079591011 -1080.71299424700 -0.410064546485 -1080.74785720956 -0.034862962558 -1080.76134019694 -0.013482987377 -1080.76350141139 -0.002161214452 -1080.76364834881 -0.000146937419 -1080.76365502767 -0.000006678866 -1080.76383828945 -0.000183261773 -1080.76384347763 -0.000005188186 -1080.76384217145 0.000001306183 -1080.76384366487 -0.000001493417 -1080.76384371261 -0.000000047748 -1080.76384371332 -0.000000000705 -1080.76384371341 -0.000000000087 -1080.76384371344 -0.000000000029 -1080.76384371 19 1.076392206371e+03 -6.649541241569e+03 2.427070320862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.73516922e-01 -3.91525243e-01 4.15241345e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 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 1 1 1 1 1 1 1 1 0.065284737 0.051907961 -0.022191637 -0.004618416 -0.014381288 0.019873976 -0.017076082 0.013403522 0.023042773 0.002233115 -0.039439695 -0.058514456 0.000107742 0.006528530 0.003828743 -0.005397588 -0.005634793 0.005064473 -0.001810707 -0.002805720 -0.009013454 -0.000241386 -0.001769615 0.006613427 -0.001031203 -0.001605667 -0.000116889 0.000722497 0.001144461 0.003942491 0.017425915 0.010385433 -0.000137125 0.000313311 0.018072590 -0.005303591 -0.055987564 -0.041986158 0.017025445 -0.001342362 -0.000655841 -0.004428267 0.000176281 -0.002350222 0.001085623 -0.000274430 -0.023285940 0.003882372 -0.006996757 -0.003495122 0.001905006 -0.005812380 -0.002146420 0.001660708 0.000459985 -0.003271979 0.000092251 -0.002883572 0.002370692 -0.000645917 0.009187693 0.004466606 0.001243249 0.000809655 0.000575661 -0.001287743 -0.001101825 0.001373835 -0.006533842 -0.003906222 0.027771482 0.044136119 0.002453380 -0.005746514 -0.003583335 0.001180452 -0.000702574 0.002076242 -0.001819507 0.011543115 0.007250546 -0.000039429 0.002279620 0.000162083 0.000076968 -0.000938919 -0.002087997 -0.000613961 0.000999609 -0.000606876 -0.001034067 0.000241645 -0.001262508 0.000494322 -0.000982416 0.000969530 -0.000285633 0.001585979 -0.000067414 -0.004203761 0.003516256 -0.010344280 0.003151621 -0.005006890 -0.002411002 -0.000151420 0.001716057 -0.000357261 0.000539774 -0.001855889 0.000234360 -0.004456794 0.004849996 -0.005288606 0.001659530 0.000642863 -0.001133681 0.003356153 0.003067598 -0.000192164 -0.004175697 0.004615654 0.003017916 0.001845226 -0.002357029 -0.000374361 -0.000035468 -0.000976518 -0.001146527 0.000300042 0.000670108 0.001276416 0.000203499 0.001660694 0.001853940 0.000790628 0.001768587 -0.000790173 -0.000897086 -0.001292638 -0.000402932 -0.001967450 -0.004788892 -0.002828395 -0.001244301 -0.000300802 -0.003297127 -0.000564134 -0.010712072 -0.002522215 -0.001214275 -0.000579825 0.000801973 0.012232206 0.005700828 0.003548220 0.006468270 0.001862510 0.001533059 -0.000766578 -0.006313059 -0.000301669 -0.001792271 0.002943623 -0.005841734 0.002269327 -0.002283020 -0.003107760 0.065284737 0.012214743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.79141431170 -1080.79143127381 -0.000016962110 -1080.79143126664 0.000000007173 -1080.79143130122 -0.000000034579 -1080.79143131050 -0.000000009284 -1080.79143131161 -0.000000001105 -1080.79143131179 -0.000000000178 -1080.79143131177 0.000000000018 -1080.79143131 8 1.075269945406e+03 -6.514844082412e+03 2.360311391717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.814641 -18.773084 -18.761057 -18.746409 -10.043775 -9.982675 -9.957276 -9.942933 -9.932633 -9.924024 -9.923750 -9.916686 -9.915333 -9.911309 -9.910298 -9.910105 -9.905077 -9.904279 -9.903986 -9.896233 -9.895298 -9.894715 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235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13254 0.85915 0.97906 0.85155 1.10736 1.06476 1.19305 0.32318 0.28879 0.40948 1.13240 0.85941 0.94769 0.92908 1.08067 1.21124 1.13116 0.30295 0.45416 0.39709 1.13238 0.85936 0.95498 0.89046 1.00577 1.24356 1.19218 0.22375 0.48809 0.42616 1.13255 0.85916 0.97820 0.85302 1.28899 1.03027 1.05452 0.44547 0.34964 0.23857 1.17428 0.81400 0.72247 0.66056 0.87608 0.87326 0.89335 0.10494 0.07825 0.12151 1.17457 0.81383 0.76681 0.40376 0.85114 0.84310 0.81931 -0.04061 -0.03510 -0.12077 1.17424 0.81412 0.71955 0.70608 0.86175 0.92624 0.89646 0.07706 0.22561 0.17166 1.17427 0.81412 0.72444 0.66328 0.88426 0.88091 0.91447 0.14044 0.15845 0.21734 1.17431 0.81420 0.72386 0.63007 0.85028 0.91784 0.88198 0.06325 0.20797 0.13867 1.17430 0.81418 0.72245 0.63116 0.85980 0.91085 0.88406 0.04662 0.17293 0.14575 1.17439 0.81400 0.75005 0.58500 0.86418 0.87813 0.87692 0.16459 0.17735 0.25717 1.17448 0.81400 0.75708 0.49361 0.80847 0.89635 0.87031 0.22517 0.02292 0.15990 1.17468 0.81392 0.79610 0.33356 0.82366 0.81153 0.81655 0.11164 0.08417 0.11464 1.17430 0.81422 0.72240 0.62581 0.86202 0.90898 0.88323 0.05613 0.18455 0.14390 1.17446 0.81403 0.74384 0.57568 0.86996 0.87245 0.80005 0.14697 0.10549 0.05146 1.17447 0.81402 0.75779 0.49249 0.80535 0.90716 0.87198 0.20046 0.02952 0.18048 1.17429 0.81417 0.72525 0.63298 0.86035 0.90134 0.89882 0.09252 0.18716 0.14889 1.17430 0.81421 0.72151 0.63605 0.88557 0.91298 0.85529 0.15266 0.16093 0.04956 1.17428 0.81426 0.72320 0.62019 0.84983 0.92457 0.88741 0.05686 0.20225 0.12064 1.17431 0.81426 0.72536 0.60640 0.88119 0.91011 0.85970 0.14250 0.20059 0.04290 1.17424 0.81419 0.72677 0.63658 0.85842 0.92195 0.90881 0.07866 0.20968 0.15964 1.17431 0.81425 0.72408 0.61282 0.88331 0.90951 0.85559 0.15150 0.17700 0.04160 1.17426 0.81436 0.72465 0.68576 0.90899 0.91422 0.87675 0.21469 0.22633 0.15328 1.17472 0.81392 0.81072 0.24814 0.84879 0.74008 0.81944 0.10824 0.17682 0.08702 0.51203 0.24100 0.51270 0.25760 0.50771 0.27124 0.50809 0.24061 0.50698 0.23504 0.51328 0.26876 0.51499 0.27657 0.51325 0.29310 0.51339 0.28456 0.51101 0.20781 0.51408 0.23028 0.51345 0.29218 0.51339 0.29285 0.51815 0.27779 0.51107 0.26880 0.51222 0.27180 0.51319 0.23308 0.51401 0.28877 0.51373 0.29138 0.51209 0.26894 0.51200 0.26846 0.51515 0.29767 0.51281 0.29427 0.50594 0.24076 0.50587 0.24105 0.51439 0.30062 0.51361 0.28970 0.48918 0.17432 0.51077 0.28177 0.51066 0.27767 0.51111 0.27014 0.47320 0.15016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C 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 H H H H H H H H -0.208922 -0.445851 -0.416700 -0.230367 -0.318696 0.523956 -0.572752 -0.571969 -0.402436 -0.362109 -0.541778 -0.222275 0.119537 -0.375538 -0.154397 -0.233712 -0.435768 -0.363054 -0.373494 -0.357328 -0.488938 -0.343985 -0.693293 0.172103 0.246971 0.229707 0.221051 0.251299 0.257988 0.217960 0.208437 0.193644 0.202044 0.281175 0.255636 0.194369 0.193761 0.204063 0.220138 0.215980 0.253729 0.197228 0.194897 0.218972 0.219534 0.187176 0.192917 0.253299 0.253079 0.184989 0.196684 0.336504 0.207467 0.211668 0.218755 0.376646 0.00000 -1.16981117e+00 -6.44834482e-01 2.29328596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9734 -1.6390 0.5829 3.4449 -161.0919 -172.8683 -153.1783 -22.1627 -7.4112 5.3402 1.2876 -10.4887 9.2012 -22.1627 -7.4112 5.3402 -195.0254 -72.7798 9.1486 -164.4764 -119.8491 67.5871 26.8765 45.3247 -21.4318 42.1192 -10424.1760 -5568.2249 -1982.2794 -1083.8519 -507.8955 -1032.5244 -25.9374 -402.0978 -84.4267 -3488.9918 -2466.0594 -1202.4349 -73.1156 -198.8978 -82.6768 0 -1080.7914313 6.23E-9 6.568E-6 0.957283,-7.7981229,6.8408399,-16.4774517,-5.5100292,3.9702924 C01 [X(C20H32O4)] -1.1698112 -0.6448345 0.2293286 @ -0.000016985 -0.000021821 -0.000009285 -0.000003710 0.000013014 0.000000236 0.000008865 0.000000236 -0.000007588 -0.000008066 0.000011471 0.000032158 -0.000001341 -0.000004069 -0.000005632 -0.000003579 0.000001519 -0.000006730 0.000000841 -0.000000316 -0.000002819 0.000009914 0.000008123 -0.000015611 0.000002540 0.000001905 -0.000000263 -0.000002230 -0.000003320 -0.000006121 -0.000004775 -0.000000036 -0.000007182 0.000001574 -0.000003640 -0.000001850 0.000007576 0.000016110 -0.000007740 0.000000744 0.000001471 0.000004337 0.000013272 0.000013384 -0.000009726 -0.000001198 0.000022529 0.000008890 -0.000003822 -0.000006322 0.000002726 0.000003137 -0.000003755 0.000004998 -0.000004463 0.000000763 0.000008003 0.000007096 -0.000002968 0.000012029 -0.000004213 -0.000000735 -0.000010647 -0.000006785 -0.000006575 -0.000003465 -0.000000799 -0.000002000 0.000007909 0.000012962 -0.000019137 -0.000005246 0.000001248 0.000005995 -0.000004486 -0.000001721 -0.000003175 -0.000005658 -0.000001598 -0.000007388 -0.000005244 0.000000196 0.000002751 -0.000010076 -0.000000010 0.000001126 -0.000006164 0.000000237 0.000000160 -0.000004730 0.000000284 0.000001462 -0.000001767 -0.000001270 0.000001394 0.000001602 -0.000001052 -0.000003578 -0.000000571 0.000000157 -0.000006415 -0.000005637 -0.000002611 0.000001306 -0.000004638 0.000000325 0.000000119 -0.000000469 0.000000930 0.000001917 0.000000150 -0.000000752 -0.000003004 0.000000153 0.000005236 0.000003169 0.000005395 0.000002751 0.000005181 0.000000554 0.000005265 -0.000002474 -0.000004699 -0.000000065 0.000002409 0.000002860 -0.000000750 0.000001572 0.000004220 -0.000000239 -0.000003337 0.000000782 -0.000001294 -0.000001056 0.000002128 0.000000794 -0.000002796 0.000000409 -0.000000633 0.000001563 0.000004675 0.000001803 0.000002901 0.000007151 -0.000000519 0.000002874 0.000010086 -0.000000074 0.000002197 0.000004506 -0.000001022 -0.000001712 0.000005115 0.000001580 -0.000001579 -0.000004222 -0.000008576 -0.000007644 0.000002505 -0.000002026 -0.000002683 0.000004731 -0.000002996 -0.000008811 0.000008016 -0.000000153 0.000001724 0.000011938 304.2115999999998 AuxInfo=1/0/N:23,22,20,10,14,18,9,19,7,17,21,12,16,11,8,6,5,15,13,24,2,1,3,4/CRV:12.3,13.3,14.3,16.3,19.3,20.3,22.1,24.1/rA:56O1OOO1CC3CCCCC3C3C3CCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s6;s5;s1s8s11;s10;s2;s12s15;s15;s17;s14;s18;s19;s20;s22;s3s4s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s17;s17;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295927 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,22,20,10,14,18,9,19,7,17,21,12,16,11,8,6,5,15,13,24,2,1,3,4/CRV:12.3,13.3,14.3,16.3,19.3,20.3,22.1,24.1/rA:56O1OOO1CC3CCCCC3C3C3CCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s6;s5;s1s8s11;s10;s2;s12s15;s15;s17;s14;s18;s19;s20;s22;s3s4s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s17;s17;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-450.inp" -scrdir="/scratch/" chk=000295927-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 000295927 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 16 16 16 16 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000058 0.115344 0.023103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.080316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1998.4713112711 304 704 304 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 56 56 56 1.00e+00 60 F C20H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,22,20,10,14,18,9,19,7,17,21,12,16,11,8,6,5,15,13,24,2,1,3,4/CRV:12.3,13.3,14.3,16.3,19.3,20.3,22.1,24.1/rA:56O1OOO1CC3CCCCC3C3C3CCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s6;s5;s1s8s11;s10;s2;s12s15;s15;s17;s14;s18;s19;s20;s22;s3s4s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s17;s17;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2118559 0.0938204 0.0773753 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= 21736 NPrTT= 108480 LenC2= 17688 LenP2D= 52853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.06D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 287 287 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1080.17860730316 -1080.38390924486 -0.205301941709 -1080.52089867274 -0.136989427878 -1078.93282311809 1.588075554651 -1080.60905046299 -1.676227344895 -1080.69914726940 -0.090096806417 -1080.73778105395 -0.038633784548 -1080.78662178047 -0.048840726520 -1080.79057289092 -0.003951110454 -1080.79092319324 -0.000350302316 -1080.79095593860 -0.000032745361 -1080.79129029704 -0.000334358442 -1080.79129286759 -0.000002570546 -1080.79129144198 0.000001425609 -1080.79129658014 -0.000005138155 -1080.79129703954 -0.000000459409 -1080.79129705575 -0.000000016209 -1080.79129705598 -0.000000000230 -1080.79129705610 -0.000000000119 -1080.79129705611 -0.000000000007 -1080.79129706 20 1.075270490217e+03 -6.514844945672e+03 2.360311847128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 3.16D+02 9.79D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.28D+02 2.79D+00. 168 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 3.22D-01 3.93D-02. 167 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.20D-04 8.06D-04. 80 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 8.59D-09 8.99D-06. 5 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.11D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 8.76D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 758 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.811 -35.121 232.781 -0.218 -16.435 203.751 401.971 -78.395 393.197 20.829 -39.476 365.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8753.900S 2018-04-18T03:09:37.000+02:00 -18.81464 -18.77309 -18.76105 -18.74640 -10.04378 -9.98267 -9.95727 -9.94292 -9.93263 -9.92402 -9.92373 -9.91668 -9.91531 -9.91130 -9.91030 -9.91011 -9.90507 -9.90428 -9.90398 -9.89622 -9.89529 -9.89471 -9.89306 -9.88409 -1.02085 -0.94110 -0.93985 -0.92589 -0.79725 -0.74916 -0.74137 -0.72801 -0.72098 -0.69414 -0.68737 -0.66137 -0.64317 -0.62553 -0.60461 -0.57728 -0.56682 -0.53577 -0.53420 -0.52607 -0.52504 -0.50600 -0.49670 -0.48714 -0.45725 -0.44986 -0.44853 -0.44260 -0.43402 -0.42368 -0.42112 -0.41529 -0.41193 -0.39751 -0.38909 -0.38324 -0.37968 -0.37291 -0.36964 -0.36394 -0.35958 -0.35769 -0.34941 -0.34445 -0.34339 -0.34186 -0.33917 -0.33274 -0.32847 -0.32663 -0.31717 -0.31339 -0.30874 -0.30294 -0.30076 -0.29999 -0.29367 -0.29200 -0.28657 -0.28153 -0.28062 -0.27730 -0.27320 -0.24522 -0.23904 -0.23797 -0.22162 -0.19383 -0.08767 -0.05628 -0.04628 0.00857 0.03351 0.03969 0.04936 0.05859 0.06549 0.07659 0.07795 0.08715 0.09284 0.09597 0.09852 0.10351 0.11439 0.11814 0.12189 0.12310 0.12867 0.13027 0.13501 0.13724 0.13856 0.14695 0.14970 0.15025 0.15346 0.15652 0.15930 0.16222 0.16507 0.16863 0.17150 0.17411 0.17793 0.18286 0.18344 0.18571 0.18879 0.19511 0.19697 0.20463 0.20750 0.20999 0.21384 0.21752 0.21804 0.22520 0.23107 0.23222 0.23652 0.24041 0.25173 0.25599 0.26340 0.26788 0.26881 0.27204 0.27612 0.28253 0.28508 0.29156 0.30147 0.30257 0.30359 0.31174 0.31551 0.32130 0.32748 0.33405 0.33985 0.34071 0.34730 0.35425 0.35749 0.36161 0.36510 0.37123 0.38068 0.38840 0.39530 0.39847 0.40234 0.40722 0.41643 0.41912 0.42552 0.43363 0.43715 0.43964 0.44601 0.45102 0.45317 0.46101 0.47207 0.47668 0.48102 0.48952 0.49504 0.49564 0.49930 0.50821 0.51396 0.51839 0.52640 0.54328 0.54929 0.55808 0.57116 0.57424 0.58555 0.60118 0.60632 0.62869 0.63623 0.64111 0.64916 0.67732 0.68199 0.69359 0.73532 0.74925 0.76492 0.77782 0.78573 0.78983 0.79435 0.80003 0.81140 0.84351 0.84763 0.85978 0.86205 0.87820 0.88513 0.89816 0.90195 0.91282 0.92347 0.93304 0.94343 0.95651 0.97043 0.97294 0.98245 0.98639 0.99799 1.01675 1.02230 1.03455 1.04227 1.04508 1.06459 1.07704 1.08049 1.08285 1.09627 1.10161 1.11192 1.12013 1.13191 1.15034 1.15408 1.16125 1.18429 1.18586 1.19744 1.21377 1.24477 1.26529 1.27394 1.27735 1.30298 1.31670 1.32401 1.34078 1.37820 1.41046 1.42048 1.44637 1.50620 1.52346 1.56043 1.67290 1.67820 1.71582 22.35524 22.39386 22.43352 22.49785 22.49955 22.52429 22.55755 22.57866 22.59719 22.61598 22.62549 22.64852 22.65801 22.66546 22.66913 22.67956 22.68672 22.69011 22.71969 22.72922 41.44736 41.51624 41.51646 41.55228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C 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 H H H H H H H H -0.208941 -0.445900 -0.416689 -0.230347 -0.318644 0.524088 -0.572764 -0.571962 -0.402510 -0.362043 -0.541878 -0.222072 0.119496 -0.375592 -0.154494 -0.233844 -0.435564 -0.362977 -0.373503 -0.357280 -0.488892 -0.343902 -0.693311 0.172036 0.246953 0.229740 0.221040 0.251289 0.257992 0.217962 0.208468 0.193622 0.202054 0.281219 0.255511 0.194381 0.193788 0.204094 0.220085 0.215918 0.253800 0.197179 0.194847 0.218977 0.219528 0.187123 0.192886 0.253294 0.253083 0.184972 0.196656 0.336496 0.207462 0.211666 0.218756 0.376648 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.208941 -0.109403 -0.040041 -0.230347 -0.071691 0.524088 -0.121985 -0.062681 0.023919 0.033632 -0.260659 0.033439 0.119496 0.012578 0.049600 0.019955 0.000439 0.029050 0.065002 0.022729 0.017485 0.037726 -0.055427 0.172036 0.00000 -1.22117364e+00 4.74029690e-01 -3.47197651e-01 2.66811271e+02 -3.51206735e+01 2.32780839e+02 -2.17650680e-01 -1.64345516e+01 2.03751242e+02 -20.8598 -4.5987 -0.0002 0.0004 0.0008 3.6280 7.8843 11.5619 12.9305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4323 11.1472 12.6516 13.8859 30.9095 38.3654 39.7970 48.4337 59.3003 70.1567 77.6670 90.0140 92.8437 99.8162 118.1563 132.3300 141.3614 147.4396 156.2276 176.5998 189.5916 203.8316 227.4038 231.1753 248.3537 289.0914 315.4794 323.0808 349.7672 362.2982 367.5978 388.7761 411.4211 444.5243 478.5046 491.8223 501.8136 510.2597 525.6149 540.8488 585.6334 594.1231 628.0060 639.8331 670.3744 718.8837 724.3351 739.3370 759.0664 786.3240 818.8552 831.4391 842.6509 857.7658 863.5853 866.6872 878.8059 883.4305 912.4006 924.8881 941.7932 952.7753 968.5963 985.6694 993.7442 1008.0598 1018.9115 1024.1753 1038.1399 1043.1636 1063.3140 1069.0559 1080.6188 1081.8490 1096.3221 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6.1706 4.4768 2.4682 3.1085 1.1917 4.3841 2.2312 3.2395 3.1638 3.7661 1.1927 3.2534 2.8084 2.4727 3.5344 3.8393 3.4778 3.0480 1.7986 2.8921 3.2540 3.1258 4.2645 3.8722 5.8208 1.3076 3.2645 1.1151 1.0803 1.1539 1.2869 1.3102 2.8547 1.6530 2.4198 4.7142 2.1317 1.4598 1.4980 1.8178 1.8970 2.0956 2.0813 2.8241 1.3734 1.1142 4.3269 3.6067 3.1056 2.1835 1.8063 2.6259 2.9798 2.4571 1.9329 1.7987 2.9485 1.8866 2.1358 1.7436 1.3391 1.6859 2.1627 1.7222 1.6327 1.7046 1.4472 1.4815 1.4577 1.2991 1.4197 1.6151 1.4886 1.3443 1.3248 1.2641 1.2550 1.4550 1.1398 1.2404 1.0888 1.2321 1.1509 1.0968 1.2307 1.7676 1.5689 1.4535 1.4804 1.4560 1.5596 1.6231 1.6330 1.8233 1.2164 1.0821 1.0851 1.0882 1.0750 1.0659 1.0824 1.0824 1.0840 1.0730 1.0658 1.0691 1.0807 1.0996 7.7893 11.4868 6.7289 8.2472 1.0703 1.0591 1.0630 1.0639 1.0685 1.0594 1.0612 1.0408 1.0723 1.0644 1.0687 1.0613 1.0947 1.0929 1.0598 1.0980 1.0993 1.0635 1.0989 1.1033 1.0997 1.1028 1.1029 1.0916 1.1032 1.1004 1.0994 1.0999 1.0889 1.0976 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