Gaussian 09 GINC-KIMIK2107 CBGUSER 000006602 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,13,15,10,18,12,14,8,7,9,17,20,19,11,6,4,16,3,5,1,2/E:(1,2)/CRV:6.3,12.3,14.3,15.3,18.3,22.1/rA:52OO1CCCCCCCCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s7s9;s6;s8s11;s3;s6;s5;s1s2s5;s11;s14;s17s18;s19;s20;s20;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30698.inp" -scrdir="/scratch/" chk=000006602.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 000006602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 20 20 20 21 21 21 22 22 22 16 46 16 4 6 7 13 5 8 23 9 15 16 11 14 24 10 25 26 12 27 28 10 29 30 31 32 12 17 33 34 35 36 37 18 38 39 40 41 42 19 43 19 44 20 21 22 45 47 48 49 50 51 52 1.3554 0.9809 1.222 1.5808 1.5865 1.5527 1.5502 1.5621 1.546 1.104 1.5437 1.5351 1.5165 1.5244 1.5569 1.1016 1.5274 1.0981 1.0953 1.5296 1.0925 1.0959 1.5221 1.0979 1.0995 1.0968 1.0946 1.5047 1.343 1.0973 1.0965 1.0952 1.0886 1.093 1.501 1.0932 1.0984 1.0884 1.0967 1.0956 1.4452 1.0854 1.3411 1.0869 1.4985 1.5256 1.5264 1.0982 1.0952 1.0961 1.0961 1.096 1.0951 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 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 A105 A106 16 4 4 4 6 6 7 3 3 3 5 5 8 4 4 4 9 9 15 3 3 3 11 11 14 3 3 3 10 10 25 4 4 4 12 12 27 5 5 5 10 10 29 7 7 7 9 9 31 6 6 12 8 8 8 11 11 33 3 3 3 35 35 36 6 6 6 18 18 38 5 5 5 40 40 41 1 1 2 11 11 19 14 14 19 17 17 18 19 19 19 21 21 22 20 20 20 47 47 48 20 20 20 50 50 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 46 6 7 13 7 13 13 5 8 23 8 23 23 9 15 16 15 16 16 11 14 24 14 24 24 10 25 26 25 26 26 12 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 17 17 11 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 2 5 5 19 43 43 19 44 44 18 20 20 21 22 45 22 45 45 47 48 49 48 49 49 50 51 52 51 52 52 111.9322 107.1505 108.1414 113.3782 110.2535 108.9031 108.9905 116.4539 111.4668 103.9765 113.8495 104.5834 105.0308 110.3386 115.7446 107.3283 110.7028 105.8814 106.2364 110.1308 114.8196 106.4993 113.7981 105.783 104.9885 113.6455 109.3733 111.028 108.5034 107.6879 106.3118 111.2713 113.0015 110.31 107.6043 109.3166 105.0929 113.7408 110.9291 109.5909 108.5502 108.0721 105.6008 111.7629 108.8639 110.8429 108.9152 110.2357 106.0279 115.6403 122.8709 121.485 111.5726 109.4525 108.9479 108.6842 111.4853 106.5582 111.2097 113.0848 112.9106 105.0311 106.5643 107.5203 116.3947 111.7867 108.1413 107.3466 107.2357 105.2885 113.0856 112.0253 111.4384 105.5822 107.9111 106.3805 124.2635 110.6815 125.0548 122.5692 118.8745 118.5561 123.5358 116.509 119.9552 120.3203 116.9462 122.7285 110.292 110.8027 109.6181 110.898 107.5804 107.5491 112.9206 111.248 110.0733 108.0615 106.9624 107.3274 111.2067 112.9397 110.0551 108.0754 107.3579 106.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 46 46 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 7 7 7 3 3 3 8 8 8 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 3 3 14 14 24 24 3 3 3 11 11 11 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 17 17 17 6 6 12 12 6 6 38 38 39 39 11 11 43 43 14 14 44 44 17 17 17 18 18 18 19 19 19 22 22 22 45 45 45 19 19 19 21 21 21 45 45 45 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 5 5 8 23 5 8 23 5 8 23 11 14 24 11 14 24 11 14 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 9 15 16 9 15 16 9 15 16 12 27 28 12 27 28 12 27 28 10 29 30 10 29 30 10 29 30 40 41 42 40 41 42 40 41 42 1 2 1 2 1 2 12 17 12 17 12 17 18 38 39 18 38 39 18 38 39 9 31 32 9 31 32 9 31 32 11 33 34 11 33 34 11 33 34 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 19 43 19 43 19 44 19 44 19 44 18 20 18 20 17 20 17 20 21 22 45 21 22 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 0.0513 179.9225 -168.1309 58.9506 -53.696 -49.292 177.7895 65.143 71.6853 -61.2331 -173.8797 -55.8834 174.0984 58.366 -173.3479 56.6339 -59.0986 67.115 -62.9032 -178.6357 52.7145 -68.6981 174.2923 169.5646 48.1519 -68.8576 -70.9514 167.636 50.6265 173.6775 -68.4305 53.9413 54.4945 172.3865 -65.2418 -65.8248 52.0672 174.439 48.2036 -78.4749 163.1247 -179.9684 53.3531 -65.0472 -65.8887 167.4328 49.0325 -57.8621 -179.0501 63.644 167.9334 46.7454 -70.5605 54.12 -67.068 175.6261 -49.6321 -172.3364 71.449 79.8106 -42.8936 -159.1083 -165.4629 71.8328 -44.3819 63.4342 -177.3944 -58.3373 -63.0606 56.1108 175.1679 -177.564 -58.3926 60.6645 -177.7333 2.1368 -59.8735 119.9965 57.8801 -122.2498 54.9412 -124.3606 -174.4963 6.2019 -59.7635 120.9347 120.2289 -3.6074 -119.0608 -7.9694 -131.8057 112.7409 -123.1717 112.992 -2.4614 -57.3938 -177.7425 66.0074 64.503 -55.8457 -172.0958 179.186 58.8373 -57.4129 52.1222 -68.2076 175.6369 176.4171 56.0874 -60.0682 -69.9613 169.709 53.5534 55.1026 175.4213 -68.6414 179.1039 -60.5774 55.3599 -66.8236 53.4951 169.4324 -52.2466 68.533 -174.3106 127.0657 -112.1546 5.0017 -0.551 179.6086 -179.8128 0.3468 4.9152 -175.1015 131.0091 -49.0076 -116.2767 63.7066 -3.4371 177.3501 176.4038 -2.809 0.9666 -179.8675 -179.0161 0.1497 -61.5045 61.6779 -179.7773 119.3032 -117.5144 1.0304 67.4615 -54.246 -173.0825 -55.6653 -177.3728 63.7907 -173.0231 65.2693 -53.5672 54.1534 -67.5556 172.9899 176.9852 55.2763 -64.1783 -65.6378 172.6532 53.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16508 LenP2D= 52290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.26D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00125 0.00270 0.00295 0.00396 0.00416 0.00500 0.00541 0.00632 0.00775 0.00984 0.01068 0.01474 0.01533 0.01665 0.01922 0.02068 0.02112 0.02277 0.02320 0.02697 0.03034 0.03535 0.03726 0.03933 0.03964 0.04105 0.04222 0.04365 0.04619 0.04651 0.04760 0.04795 0.04843 0.04981 0.05079 0.05210 0.05246 0.05415 0.05489 0.05528 0.05530 0.05545 0.05582 0.05595 0.05603 0.05615 0.05807 0.05902 0.06093 0.06132 0.06280 0.06720 0.06930 0.07851 0.07978 0.08150 0.08217 0.08317 0.08414 0.08924 0.09184 0.09930 0.10664 0.10944 0.11615 0.11928 0.13541 0.14309 0.14979 0.15316 0.15838 0.15928 0.15967 0.15989 0.15999 0.16000 0.16001 0.16006 0.16024 0.16038 0.16050 0.16073 0.16125 0.16292 0.16759 0.16858 0.17362 0.18320 0.20010 0.21041 0.21716 0.22120 0.23172 0.23575 0.24388 0.25015 0.25783 0.26434 0.26682 0.26867 0.27217 0.27989 0.28413 0.28710 0.28843 0.29049 0.29716 0.29732 0.29878 0.30179 0.30953 0.31655 0.33167 0.33323 0.33557 0.33758 0.33831 0.33851 0.33894 0.33920 0.33940 0.33992 0.34063 0.34074 0.34117 0.34124 0.34133 0.34161 0.34170 0.34191 0.34205 0.34228 0.34279 0.34297 0.34407 0.34549 0.34598 0.34929 0.35096 0.35242 0.35304 0.36179 0.37709 0.38968 0.47492 0.51386 0.53708 0.56620 0.90955 RFO step: Lambda=-1.74646544D-07. 1 2 0.00080834 0.00000040 0.00000044 0.00000030 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 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 A105 A106 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.65848 1.88221 2.36815 2.99189 3.01643 2.94613 2.93497 2.97258 2.93078 2.10301 2.97692 2.93373 2.91100 2.89118 2.95415 2.10208 2.91780 2.10001 2.09151 2.93667 2.09020 2.09094 2.91164 2.09033 2.09676 2.09282 2.09129 2.85976 2.58305 2.09877 2.09030 2.08780 2.08370 2.08436 2.87120 2.09142 2.10190 2.07951 2.08211 2.08553 2.79205 2.07633 2.58177 2.07713 2.89007 2.93433 2.93443 2.09595 2.09030 2.08837 2.09058 2.08784 2.09025 2.09053 1.89091 1.83365 1.88806 2.01372 1.91231 1.90319 1.91019 2.03713 1.95724 1.82360 1.96553 1.81260 1.84397 1.91258 2.00552 1.87752 1.93157 1.80987 1.91584 1.90704 2.03100 1.81706 1.96096 1.87261 1.86253 1.97065 1.90279 1.92079 1.89855 1.90316 1.86480 1.93262 1.91447 1.93532 1.90128 1.90536 1.87355 1.96143 1.90293 1.89947 1.93620 1.88977 1.87151 1.94263 1.91164 1.92660 1.90006 1.92680 1.85378 2.00125 2.13015 2.14548 1.91728 1.88316 1.92542 1.92537 1.93592 1.87559 1.91300 1.96457 1.95701 1.87125 1.86884 1.88476 2.02219 1.92723 1.88622 1.91577 1.87211 1.82927 1.93772 1.92480 1.94414 1.89323 1.88142 1.88056 2.09660 1.96454 2.21985 2.14520 2.07051 2.06654 2.13440 2.05060 2.09622 2.07401 2.08008 2.12901 1.94944 1.94993 1.87322 1.93121 1.87856 1.87761 1.94094 1.93782 1.93081 1.88157 1.87917 1.89140 1.93916 1.94320 1.92919 1.88141 1.89140 1.87724 -0.00958 3.06592 -2.91972 1.05895 -0.92985 -0.87834 3.10033 1.11153 1.26716 -1.03735 -3.02615 -1.03359 3.00629 0.96245 -3.05833 0.98155 -1.06229 1.13451 -1.10879 3.13056 0.93846 -1.17378 3.06944 2.92839 0.81615 -1.22382 -1.26875 2.90220 0.86223 2.96118 -1.24117 0.88818 0.90336 2.98419 -1.16964 -1.18829 0.89254 3.02189 0.85996 -1.32747 2.81657 -3.12252 0.97324 -1.16591 -1.13609 2.95967 0.82052 -1.02603 -3.12501 1.09186 2.91743 0.81845 -1.24787 0.95022 -1.14877 3.06810 -0.89003 -3.04417 1.20293 1.33934 -0.81480 -2.85088 -2.89049 1.23856 -0.79753 1.11241 -3.07180 -0.98455 -1.06509 1.03388 3.12113 -3.05237 -0.95340 1.13385 2.85179 -0.36157 -1.40604 1.66379 0.65823 -2.55512 1.05166 -1.97275 -2.94991 0.30886 -0.90816 2.35062 1.74083 -0.45055 -2.44205 -0.47602 -2.66741 1.62428 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-0.00053 -0.00003 0.00001 0.00002 0.00003 0.00025 -0.00004 -0.00010 -0.00002 -0.00004 0.00006 0.00038 -0.00030 0.00027 0.00004 0.00002 0.00006 -0.00006 0.00004 0.00006 0.00016 0.00005 0.00010 -0.00004 0.00002 0.00000 0.00011 0.00009 0.00004 0.00002 0.00005 0.00003 -0.00001 0.00014 0.00005 0.00015 0.00001 0.00005 0.00011 0.00008 0.00007 0.00009 0.00007 0.00000 0.00009 0.00004 0.00000 -0.00017 0.00007 0.00008 0.00005 0.00009 0.00007 0.00006 0.00007 0.00004 0.00001 -0.00012 -0.00001 0.00010 0.00023 -0.00019 0.00006 -0.00005 0.00001 -0.00016 0.00010 0.00008 0.00007 0.00000 -0.00011 -0.00012 -0.00010 0.00024 0.00019 -0.00022 -0.00013 0.00006 -0.00007 0.00017 -0.00014 -0.00002 0.00011 0.00027 -0.00032 0.00011 0.00001 -0.00008 0.00004 0.00019 -0.00016 0.00000 0.00013 -0.00030 -0.00011 -0.00008 0.00021 0.00015 0.00029 -0.00021 0.00001 -0.00025 0.00006 0.00007 -0.00014 0.00010 0.00004 -0.00028 -0.00007 0.00012 0.00004 0.00014 0.00006 0.00002 -0.00028 0.00001 0.00016 0.00010 0.00000 -0.00007 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-0.00039 -0.00077 -0.00047 -0.00085 0.00004 0.00007 -0.00005 -0.00002 0.00014 0.00017 0.00043 0.00059 0.00043 0.00030 0.00046 0.00030 0.00025 0.00041 0.00025 -0.00002 0.00024 0.00027 0.00006 0.00032 0.00035 0.00016 0.00043 0.00045 0.00069 0.00085 0.00075 0.00072 0.00087 0.00078 0.00073 0.00089 0.00079 -0.00069 -0.00093 -0.00095 -0.00104 -0.00128 -0.00130 -0.00078 -0.00102 -0.00104 -0.00044 -0.00068 -0.00049 -0.00047 -0.00071 -0.00052 -0.00023 0.00013 -0.00018 0.00017 -0.00028 -0.00053 -0.00049 -0.00075 -0.00051 -0.00076 0.00025 0.00016 -0.00010 -0.00020 0.00001 0.00011 0.00028 0.00037 -0.00066 -0.00060 -0.00054 -0.00076 -0.00070 -0.00063 0.00035 0.00039 0.00035 0.00028 0.00033 0.00029 0.00010 0.00015 0.00011 -0.00107 -0.00110 -0.00109 -0.00117 -0.00120 -0.00119 -0.00100 -0.00104 -0.00102 2.65845 1.88221 2.36817 2.99192 3.01669 2.94609 2.93487 2.97256 2.93074 2.10306 2.97731 2.93344 2.91127 2.89122 2.95417 2.10213 2.91774 2.10005 2.09157 2.93682 2.09025 2.09104 2.91160 2.09035 2.09676 2.09293 2.09138 2.85980 2.58307 2.09882 2.09033 2.08779 2.08385 2.08441 2.87136 2.09143 2.10196 2.07961 2.08219 2.08560 2.79213 2.07640 2.58177 2.07722 2.89011 2.93433 2.93426 2.09602 2.09038 2.08842 2.09066 2.08791 2.09031 2.09060 1.89096 1.83366 1.88794 2.01370 1.91241 1.90342 1.91001 2.03719 1.95719 1.82360 1.96537 1.81270 1.84405 1.91265 2.00552 1.87741 1.93146 1.80977 1.91608 1.90724 2.03078 1.81693 1.96102 1.87254 1.86270 1.97051 1.90277 1.92090 1.89882 1.90284 1.86490 1.93263 1.91439 1.93536 1.90146 1.90520 1.87355 1.96156 1.90263 1.89936 1.93613 1.88997 1.87166 1.94292 1.91143 1.92661 1.89981 1.92686 1.85386 2.00111 2.13024 2.14552 1.91700 1.88309 1.92554 1.92541 1.93606 1.87565 1.91301 1.96430 1.95703 1.87142 1.86894 1.88476 2.02211 1.92712 1.88651 1.91577 1.87198 1.82932 1.93759 1.92490 1.94440 1.89319 1.88129 1.88051 2.09673 1.96443 2.21982 2.14513 2.07051 2.06661 2.13454 2.05041 2.09627 2.07400 2.08010 2.12900 1.94925 1.95003 1.87309 1.93131 1.87861 1.87769 1.94090 1.93776 1.93088 1.88159 1.87916 1.89143 1.93920 1.94324 1.92918 1.88140 1.89136 1.87721 -0.00903 3.06612 -2.92026 1.05865 -0.93024 -0.87883 3.10008 1.11120 1.26634 -1.03794 -3.02683 -1.03325 3.00657 0.96273 -3.05790 0.98192 -1.06192 1.13497 -1.10840 3.13095 0.93892 -1.17357 3.06947 2.92884 0.81636 -1.22379 -1.26807 2.90263 0.86249 2.96027 -1.24205 0.88712 0.90228 2.98315 -1.17087 -1.18952 0.89135 3.02052 0.85974 -1.32758 2.81622 -3.12291 0.97294 -1.16643 -1.13641 2.95945 0.82007 -1.02639 -3.12555 1.09133 2.91719 0.81803 -1.24827 0.94989 -1.14928 3.06761 -0.88917 -3.04308 1.20407 1.34018 -0.81374 -2.84978 -2.88948 1.23979 -0.79625 1.11347 -3.07082 -0.98341 -1.06403 1.03486 3.12228 -3.05127 -0.95238 1.13504 2.85141 -0.36233 -1.40644 1.66301 0.65777 -2.55597 1.05171 -1.97268 -2.94996 0.30884 -0.90802 2.35078 1.74126 -0.44996 -2.44162 -0.47572 -2.66695 1.62458 -2.52353 1.56843 -0.42323 -1.03781 -3.13954 1.10849 1.07692 -1.02482 -3.05997 3.10471 1.00297 -1.03218 0.92037 -1.17906 3.05989 3.02723 0.92780 -1.11643 -1.21505 2.96870 0.92447 0.99824 3.10681 -1.14791 3.13332 -1.04130 0.98717 -1.10043 1.00814 3.03660 -0.96699 1.10658 -3.10027 2.05624 -2.15338 -0.07704 -0.00250 3.09197 -3.01713 0.07734 0.38426 -2.82480 2.58126 -0.62780 -1.72388 1.35025 -0.13713 2.99035 3.05149 -0.10422 -0.06908 3.08705 -3.14148 0.01465 -1.08086 1.09294 -3.13589 2.04615 -2.06324 -0.00889 1.09271 -1.00232 -3.10308 -1.09151 3.09664 0.99588 -3.13876 1.04939 -1.05137 1.00134 -1.09599 3.10184 -3.09806 1.08779 -0.99756 -1.05025 3.13561 1.05025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.004164 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.110807e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 20 20 20 21 21 21 22 22 22 16 46 16 4 6 7 13 5 8 23 9 15 16 11 14 24 10 25 26 12 27 28 10 29 30 31 32 12 17 33 34 35 36 37 18 38 39 40 41 42 19 43 19 44 20 21 22 45 47 48 49 50 51 52 1.4068 0.996 1.2532 1.5832 1.5962 1.559 1.5531 1.573 1.5509 1.1129 1.5753 1.5525 1.5404 1.5299 1.5633 1.1124 1.544 1.1113 1.1068 1.554 1.1061 1.1065 1.5408 1.1062 1.1096 1.1075 1.1067 1.5133 1.3669 1.1106 1.1061 1.1048 1.1026 1.103 1.5194 1.1067 1.1123 1.1004 1.1018 1.1036 1.4775 1.0987 1.3662 1.0992 1.5294 1.5528 1.5528 1.1091 1.1061 1.1051 1.1063 1.1048 1.1061 1.1063 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 A105 A106 16 4 4 4 6 6 7 3 3 3 5 5 8 4 4 4 9 9 15 3 3 3 11 11 14 3 3 3 10 10 25 4 4 4 12 12 27 5 5 5 10 10 29 7 7 7 9 9 31 6 6 12 8 8 8 11 11 33 3 3 3 35 35 36 6 6 6 18 18 38 5 5 5 40 40 41 1 1 2 11 11 19 14 14 19 17 17 18 19 19 19 21 21 22 20 20 20 47 47 48 20 20 20 50 50 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 46 6 7 13 7 13 13 5 8 23 8 23 23 9 15 16 15 16 16 11 14 24 14 24 24 10 25 26 25 26 26 12 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 17 17 11 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 2 5 5 19 43 43 19 44 44 18 20 20 21 22 45 22 45 45 47 48 49 48 49 49 50 51 52 51 52 52 108.3414 105.0607 108.178 115.3776 109.5675 109.0449 109.4461 116.7189 112.1416 104.4843 112.6167 103.8546 105.6515 109.583 114.9076 107.5738 110.671 103.6977 109.7695 109.2656 116.368 104.1099 112.3548 107.2929 106.715 112.9101 109.0219 110.0529 108.7789 109.0429 106.8451 110.7312 109.6913 110.8857 108.9351 109.169 107.3462 112.3818 109.0298 108.8317 110.9364 108.2756 107.2297 111.3045 109.5289 110.3859 108.8657 110.3975 106.2139 114.6632 122.0484 122.9271 109.8523 107.8969 110.3184 110.3155 110.9203 107.4636 109.6066 112.5617 112.1287 107.2149 107.0764 107.9885 115.8628 110.4219 108.0724 109.7655 107.2638 104.8095 111.0233 110.2832 111.3912 108.4741 107.7975 107.7481 120.1266 112.56 127.188 122.9108 118.6312 118.4039 122.2923 117.4907 120.1048 118.8321 119.1797 121.9832 111.6949 111.723 107.3279 110.6499 107.6336 107.5794 111.2077 111.0292 110.6272 107.8061 107.6683 108.3695 111.1058 111.3373 110.5342 107.7969 108.3691 107.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 46 46 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 7 7 7 3 3 3 8 8 8 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 3 3 14 14 24 24 3 3 3 11 11 11 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 17 17 17 6 6 12 12 6 6 38 38 39 39 11 11 43 43 14 14 44 44 17 17 17 18 18 18 19 19 19 22 22 22 45 45 45 19 19 19 21 21 21 45 45 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 5 5 8 23 5 8 23 5 8 23 11 14 24 11 14 24 11 14 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 9 15 16 9 15 16 9 15 16 12 27 28 12 27 28 12 27 28 10 29 30 10 29 30 10 29 30 40 41 42 40 41 42 40 41 42 1 2 1 2 1 2 12 17 12 17 12 17 18 38 39 18 38 39 18 38 39 9 31 32 9 31 32 9 31 32 11 33 34 11 33 34 11 33 34 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 19 43 19 43 19 44 19 44 19 44 18 20 18 20 17 20 17 20 21 22 45 21 22 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -0.549 175.6645 -167.2878 60.6735 -53.2765 -50.3254 177.6358 63.6858 72.6031 -59.4357 -173.3857 -59.2202 172.248 55.1445 -175.2293 56.2389 -60.8646 65.0029 -63.5289 179.3676 53.7698 -67.2526 175.8659 167.7842 46.7618 -70.1196 -72.6941 166.2835 49.4021 169.6633 -71.1139 50.8891 51.7589 170.9818 -67.0153 -68.084 51.1389 173.1418 49.2718 -76.0583 161.3774 -178.9072 55.7626 -66.8016 -65.0933 169.5765 47.0122 -58.7871 -179.0499 62.5587 167.1565 46.8937 -71.4977 54.4433 -65.8195 175.7891 -50.9952 -174.4183 68.9227 76.7384 -46.6847 -163.3437 -165.6129 70.9641 -45.6949 63.7366 -176.0013 -56.4108 -61.025 59.237 178.8275 -174.888 -54.626 64.9645 163.3953 -20.7162 -80.5604 95.3281 37.7139 -146.3975 60.2559 -113.0301 -169.0173 17.6966 -52.0336 134.6804 99.7422 -25.8148 -139.9191 -27.2742 -152.8312 93.0644 -144.6025 89.8405 -24.2639 -59.4609 -179.8965 63.4963 61.6995 -58.7362 -175.3434 177.8774 57.4417 -59.1654 52.6937 -67.6039 175.2759 173.4067 53.109 -64.0112 -69.6594 170.0429 52.9227 57.235 178.0606 -65.7156 179.5858 -59.5886 56.6352 -63.0053 57.8203 174.0441 -55.3789 63.4413 -177.6042 117.841 -123.3388 -4.3844 -0.1301 177.1495 -172.858 4.4216 22.0329 -161.8183 147.9238 -35.9274 -98.742 77.4069 -7.8712 171.3251 174.8433 -5.9604 -3.9585 176.8688 -180.0094 0.8179 -61.8905 62.6551 -179.6427 117.2794 -118.175 -0.4728 62.588 -57.4512 -177.8139 -62.555 177.4058 57.0431 -179.8435 60.1173 -60.2453 57.4338 -62.7323 177.7846 -177.4391 62.3948 -57.0883 -60.1173 179.7166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,18,12,14,8,7,9,17,20,19,11,6,4,16,3,5,1,2/E:(1,2)/CRV:6.3,12.3,14.3,15.3,18.3,22.1/rA:52OO1CCCCCCCCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s7s9;s6;s8s11;s3;s6;s5;s1s2s5;s11;s14;s17s18;s19;s20;s20;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6451822 0.1536977 0.1402031 -9.89441 -9.89222 -9.88937 -9.88806 -9.88689 -9.88554 -9.88274 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0.08577 -0.00493 -0.03970 -0.05485 0.01925 -0.00301 -0.01143 0.02502 -0.00104 0.02148 -0.13963 0.00628 -0.02166 -0.01956 -0.00494 0.03218 0.05958 -0.00974 -0.01539 -0.00165 -0.00611 0.00225 0.07017 -0.00367 0.00147 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.5832 1.1204 -0.6825 2.0561 -123.6125 -133.1149 -136.3871 -0.9154 0.0326 3.9639 7.4257 -2.0768 -5.3489 -0.9154 0.0326 3.9639 102.7375 0.0038 20.6745 7.5302 -25.8915 4.9156 12.3527 4.7222 -2.2970 5.0294 -7497.2309 -1667.6689 -851.3634 -355.0867 123.5599 -64.8845 14.8515 -16.2725 -4.4485 -1579.3050 -1558.5216 -433.9309 18.6134 -22.5196 -10.3137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,18,12,14,8,7,9,17,20,19,11,6,4,16,3,5,1,2/E:(1,2)/CRV:6.3,12.3,14.3,15.3,18.3,22.1/rA:52OO1CCCCCCCCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s7s9;s6;s8s11;s3;s6;s5;s1s2s5;s11;s14;s17s18;s19;s20;s20;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6153418 0.1537702 0.1431817 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= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 18528 NPrTT= 92358 LenC2= 16530 LenP2D= 52346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.59D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 269 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.718871742298 -928.820747291980 -0.101875549682 -929.174580275562 -0.353832983582 -927.871280189082 1.303300086480 -929.136292638999 -1.265012449917 -929.295086959136 -0.158794320137 -929.295369588535 -0.000282629400 -929.295724907155 -0.000355318620 -929.295750854299 -0.000025947144 -929.295754597616 -0.000003743317 -929.296156469591 -0.000401871975 -929.296157866594 -0.000001397003 -929.296157494036 0.000000372558 -929.296157961745 -0.000000467710 -929.296157970338 -0.000000008592 -929.296157972156 -0.000000001818 -929.296157972434 -0.000000000279 -929.296157972411 0.000000000024 -929.296157972446 -0.000000000035 -929.296157972 19 9.256605296606e+02 -6.087416039630e+03 2.270120546080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 2818572288 MDV= 2044477045 LenX= 2044477045 LenY= 2044398204 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.22889310e-01 4.40803619e-01 -2.68504249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 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 0.029125493 0.005648891 -0.010699107 -0.000837358 -0.036470500 0.032896067 0.001666496 -0.000620044 -0.006343067 -0.005842707 -0.001407558 -0.000119423 -0.004174754 0.003362831 -0.001672613 0.000995474 0.000090258 -0.002220246 -0.002938748 -0.000591201 -0.000781904 0.001863691 0.001781881 -0.005155141 0.006263846 0.008612036 0.002334594 -0.002074480 -0.000351870 0.000346879 0.015168115 -0.002083877 0.002357010 -0.003020709 0.003225415 -0.000575687 -0.002583738 0.000608414 0.002457550 -0.001542518 -0.003105925 0.002233878 0.001413760 -0.001548780 -0.010779323 -0.018423506 0.023459395 -0.015645975 -0.002025212 -0.005754992 -0.002122186 0.003562071 0.014010119 0.002245187 -0.009896637 -0.003931820 -0.002534060 -0.002549594 -0.000217086 -0.000769272 -0.005679467 0.000312155 -0.010740040 -0.009633548 -0.002569228 0.004935158 0.001877877 -0.000085133 0.006144398 0.008271034 -0.002522879 0.004865836 0.000705544 -0.001739557 0.008463064 -0.007339052 0.004591594 -0.000848219 0.008101926 -0.001250787 0.003386470 -0.003789524 0.002064631 -0.007368866 0.004998631 -0.003432688 -0.003036261 0.000024841 -0.001326000 0.007261364 0.003320192 0.005820745 0.002171882 -0.001482743 0.001384518 -0.007930869 0.005422686 -0.001872463 0.008183166 -0.005405581 -0.004218365 -0.001526885 -0.006505593 0.004333071 0.002807848 0.008440343 0.001754472 -0.003962827 -0.002421217 -0.006503960 -0.001259885 0.006105402 0.007395941 -0.003904478 0.000293257 0.004687146 0.006532477 -0.007450730 0.005161781 -0.002335128 0.005763334 0.000130157 0.003277903 -0.003900110 -0.004937363 -0.002303437 -0.002135978 -0.007544525 -0.002051308 -0.005558236 0.006585524 -0.000373543 -0.001596704 0.006835511 0.001064259 0.006596231 -0.008630259 0.005350134 0.004112947 -0.005172384 0.000877124 0.003589154 0.003490729 -0.003406397 -0.006810783 -0.001718930 -0.003238101 0.000686785 0.001399169 0.005862828 0.004397777 -0.005237915 -0.000366383 -0.007147680 -0.001900290 -0.001984446 0.036470500 0.007105506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.313766677354 -929.313825803609 -0.000059126254 -929.313824184974 0.000001618635 -929.313826357773 -0.000002172799 -929.313826397334 -0.000000039562 -929.313826416585 -0.000000019250 -929.313826417137 -0.000000000552 -929.313826417181 -0.000000000044 -929.313826417205 -0.000000000024 -929.313826417 9 9.243714340173e+02 -6.060541697230e+03 2.257351593670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 2818572288 MDV= 2044477045 LenX= 2044477045 LenY= 2044398204 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809013 -18.764584 -10.032038 -9.930760 -9.909671 -9.900054 -9.899218 -9.898410 -9.897987 -9.896251 -9.894277 -9.891524 -9.890483 -9.888322 -9.888106 -9.885663 -9.883076 -9.882989 -9.882474 -9.875749 -9.875676 -9.871395 -1.015284 -0.932777 -0.782580 -0.756838 -0.728506 -0.712644 -0.694485 -0.678846 -0.648391 -0.640790 -0.614986 -0.606847 -0.605276 -0.590510 -0.566795 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0.309844 0.317550 0.319971 0.325660 0.334159 0.336333 0.353052 0.357436 0.360358 0.363659 0.368710 0.374684 0.378369 0.380306 0.382895 0.396905 0.400069 0.412254 0.417731 0.418806 0.429768 0.431600 0.441480 0.451512 0.456829 0.465395 0.470134 0.483939 0.490403 0.495924 0.499312 0.504928 0.513465 0.522786 0.533048 0.541543 0.555808 0.558412 0.558642 0.573316 0.581312 0.592854 0.597514 0.605842 0.610314 0.621556 0.624759 0.641555 0.647253 0.684214 0.689625 0.700088 0.708607 0.718543 0.729941 0.732936 0.775777 0.787361 0.811433 0.825142 0.833341 0.862956 0.868224 0.877905 0.885147 0.903502 0.910558 0.930921 0.945230 0.963115 0.969809 0.979270 0.984323 1.001187 1.015420 1.020190 1.026588 1.030932 1.049728 1.071918 1.075665 1.091799 1.095996 1.108234 1.120990 1.123264 1.128604 1.141827 1.149689 1.156127 1.161243 1.164628 1.182007 1.188923 1.195241 1.210782 1.226700 1.232187 1.246007 1.249960 1.259055 1.290209 1.310542 1.320938 1.329958 1.356786 1.382867 1.415341 1.442926 1.455806 1.472843 1.500008 1.549510 1.589791 1.665539 1.767178 22.386042 22.452633 22.525062 22.570288 22.588696 22.610763 22.621995 22.636012 22.640104 22.655467 22.669797 22.686645 22.692168 22.692973 22.703270 22.738883 22.754599 22.769445 22.784861 22.824348 41.477159 41.561690 29.115769 29.116721 15.956126 15.958131 15.959685 15.957032 15.957105 15.958867 15.957403 15.954518 15.957422 15.955136 15.956878 15.956812 15.956393 15.956702 15.955148 15.953413 15.955537 15.957061 15.957246 15.955267 2.501302 2.856385 1.300463 1.400535 1.391110 1.375032 1.394136 1.455510 1.515267 1.479268 1.357713 1.383863 1.348672 1.694335 1.392706 1.486878 1.377715 1.474678 1.454655 1.350068 1.222040 1.172415 1.067476 1.455882 1.407566 1.472668 1.303683 1.189241 1.143244 1.179620 1.178639 1.100464 1.141552 1.091942 1.365908 1.226909 1.340362 1.382546 1.119325 1.294543 1.149597 1.000967 1.270215 1.378263 1.350667 1.282896 1.250060 1.212663 1.190053 1.248380 1.270258 1.394748 2.131990 1.344455 1.363458 1.368142 1.400153 1.337495 1.466365 2.273066 1.291140 2.301260 1.394652 1.541476 1.474564 1.142513 1.075963 1.135721 1.348899 1.096642 1.176826 1.159914 1.076101 1.099388 1.102408 1.021362 1.182606 1.084919 1.164407 1.187642 1.533235 1.287939 1.115754 1.271720 1.095121 1.299150 1.193963 1.173040 1.538802 1.256789 1.241159 1.425385 1.363620 1.211372 1.149414 1.170229 1.163255 1.199430 1.369915 1.347573 1.212282 1.372174 1.347985 1.371675 1.427524 1.405184 1.537333 1.461373 1.395217 1.394172 1.513389 1.408631 1.626966 1.377550 1.397640 1.545955 1.506151 1.740589 1.429922 1.543510 1.698691 1.564469 1.869871 1.481570 1.341720 1.616784 1.769467 1.473164 1.919757 1.645701 1.875895 1.960934 2.008803 2.023283 2.055009 2.322124 1.843715 2.104713 2.446796 1.932487 2.014374 2.216790 2.376283 2.125442 2.424132 2.336421 2.049152 2.331554 2.096260 2.234319 2.393700 2.029374 1.989386 2.291185 1.928150 2.091902 2.418100 2.115884 1.825808 2.095908 1.970193 2.085075 2.181965 2.143410 2.184162 2.136738 2.280401 2.077302 2.081567 2.149765 2.209106 2.461495 2.082830 2.515237 2.102333 2.005010 2.262348 2.603521 2.530876 2.466614 2.516922 2.530396 2.607828 2.933586 2.738711 2.814390 2.927449 2.944325 2.812303 3.092150 2.997163 2.937936 2.959510 2.866123 2.895320 2.836237 2.884133 3.020293 2.957990 2.809357 2.842028 2.863295 2.812728 2.917534 2.784185 2.787692 2.714637 2.671411 2.681217 2.756825 2.824628 2.722941 2.789282 2.701459 2.774795 2.941931 2.791664 2.777171 2.706502 2.659045 2.926553 2.776343 2.740704 2.817003 2.830451 2.766854 2.906364 2.940954 2.918091 2.951706 3.068194 3.295277 3.487346 3.275877 4.666009 5.242214 57.411829 57.402785 57.414021 57.409782 57.406846 57.409315 57.407530 57.397958 57.386132 57.404553 57.402759 57.391405 57.382720 57.377598 57.386804 57.405450 57.399956 57.403140 57.392616 57.402949 105.852329 105.839586 9.243714340173D+02 PT9631.300S 2017-04-14T12:10:07.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13227 0.85941 0.94949 0.87536 1.02784 1.20721 1.24683 0.22356 0.41454 0.46880 1.13246 0.85921 0.97216 0.84221 1.28047 1.08456 1.04180 0.41895 0.27456 0.29850 1.17440 0.81382 0.71764 0.56729 0.84820 0.85424 0.85099 -0.03075 -0.02747 -0.13449 1.17432 0.81392 0.71251 0.67391 0.84424 0.86549 0.90924 -0.02495 0.01000 0.11088 1.17429 0.81379 0.72197 0.56735 0.87325 0.86398 0.87000 -0.00857 -0.03421 -0.07541 1.17430 0.81386 0.71671 0.66903 0.87041 0.86191 0.89528 0.10790 0.02027 0.16051 1.17426 0.81411 0.72211 0.64663 0.88055 0.89455 0.90247 0.10921 0.16071 0.19346 1.17422 0.81410 0.71999 0.64963 0.88979 0.89414 0.90239 0.12946 0.17425 0.17972 1.17426 0.81411 0.72254 0.64510 0.90797 0.85097 0.91861 0.16022 0.06865 0.21820 1.17423 0.81415 0.72116 0.62340 0.87292 0.89237 0.91827 0.07977 0.15003 0.21746 1.17439 0.81378 0.75062 0.38440 0.93055 0.88127 0.76306 -0.14293 -0.21342 0.10472 1.17421 0.81410 0.72121 0.68203 0.89184 0.89610 0.91255 0.18326 0.17364 0.24183 1.17418 0.81417 0.71909 0.73936 0.92362 0.92963 0.88071 0.22277 0.26293 0.16901 1.17421 0.81411 0.72239 0.65180 0.87656 0.89971 0.92066 0.09200 0.17291 0.19880 1.17418 0.81419 0.72089 0.73224 0.94426 0.93359 0.85931 0.23291 0.26017 0.14521 1.17457 0.81375 0.80570 0.21093 0.82517 0.85811 0.78311 0.10065 0.16272 0.16882 1.17428 0.81377 0.74346 0.59054 0.93037 0.92130 0.80811 0.16525 0.25634 0.26863 1.17434 0.81399 0.73990 0.57635 0.88535 0.93207 0.80167 0.19761 0.15899 0.24527 1.17435 0.81389 0.75581 0.33865 0.89596 0.92713 0.79290 -0.15083 -0.29000 0.14827 1.17425 0.81404 0.72484 0.58807 0.88472 0.90547 0.86214 0.11730 0.14918 0.03553 1.17423 0.81428 0.72749 0.68157 0.92392 0.91929 0.87764 0.21983 0.23395 0.14349 1.17423 0.81429 0.72747 0.68118 0.91087 0.90063 0.90925 0.20255 0.18904 0.20492 0.51713 0.27546 0.51978 0.25966 0.51919 0.27675 0.52138 0.27290 0.51850 0.22354 0.52096 0.26100 0.51698 0.24976 0.51875 0.27190 0.51853 0.27334 0.52102 0.25952 0.51577 0.26233 0.51960 0.24878 0.51677 0.24896 0.52210 0.26035 0.51634 0.24153 0.51924 0.26489 0.51800 0.26163 0.51942 0.24486 0.51220 0.23782 0.51617 0.24787 0.52371 0.22992 0.52230 0.24928 0.52206 0.26679 0.47877 0.14607 0.51626 0.26784 0.51455 0.25696 0.51557 0.27084 0.51449 0.25612 0.51624 0.26934 0.51548 0.27063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 -0.405308 -0.204877 0.366118 -0.089554 0.233547 -0.290199 -0.498062 -0.527698 -0.480618 -0.463759 0.553553 -0.690764 -0.835461 -0.523160 -0.816945 0.096472 -0.672064 -0.525540 0.593875 -0.255547 -0.715694 -0.714419 0.207406 0.220561 0.204057 0.205715 0.257959 0.218039 0.233266 0.209348 0.208129 0.219452 0.221905 0.231618 0.234264 0.217550 0.242132 0.215875 0.220371 0.235724 0.249986 0.235965 0.246372 0.228418 0.211151 0.375162 0.215896 0.228493 0.213585 0.229394 0.214424 0.213888 0.00000 -9.90005 -9.89922 -9.89841 -9.89799 -9.89625 -9.89428 -9.89152 -9.89048 -9.88832 -9.88811 -9.88566 -9.88308 -9.88299 -9.88247 -9.87575 -9.87568 -9.87139 -1.01528 -0.93278 -0.78258 -0.75684 -0.72851 -0.71264 -0.69449 -0.67885 -0.64839 -0.64079 -0.61499 -0.60685 -0.60528 -0.59051 -0.56679 -0.54935 -0.52997 -0.51654 -0.50423 -0.48430 -0.46061 -0.44364 -0.42442 -0.42204 -0.42015 -0.41091 -0.40552 -0.39682 -0.39565 -0.38986 -0.38108 -0.37390 -0.36352 -0.35527 -0.35426 -0.35221 -0.34869 -0.34626 -0.34027 -0.33427 -0.33373 -0.32973 -0.32365 -0.31367 -0.31038 -0.30604 -0.30093 -0.29535 -0.29194 -0.29135 -0.28553 -0.27877 -0.27296 -0.26852 -0.26546 -0.26476 -0.25156 -0.24383 -0.23940 -0.22590 -0.16454 -0.05097 -0.04418 0.03468 0.05128 0.07364 0.08651 0.08894 0.09245 0.09873 0.10184 0.10428 0.10631 0.11037 0.11771 0.12249 0.12557 0.13000 0.13259 0.13406 0.14017 0.14291 0.14573 0.14832 0.15631 0.15728 0.16066 0.16645 0.17128 0.17368 0.17462 0.18240 0.18284 0.18400 0.18700 0.19149 0.19825 0.19982 0.20160 0.20496 0.21102 0.21191 0.22107 0.22382 0.22741 0.23005 0.23570 0.24044 0.24654 0.25368 0.25846 0.26740 0.27082 0.27253 0.27906 0.28981 0.29308 0.29497 0.30387 0.30773 0.30984 0.31755 0.31997 0.32566 0.33416 0.33633 0.35305 0.35744 0.36036 0.36366 0.36871 0.37468 0.37837 0.38031 0.38289 0.39691 0.40007 0.41225 0.41773 0.41881 0.42977 0.43160 0.44148 0.45151 0.45683 0.46540 0.47013 0.48394 0.49040 0.49592 0.49931 0.50493 0.51347 0.52279 0.53305 0.54154 0.55581 0.55841 0.55864 0.57332 0.58131 0.59285 0.59751 0.60584 0.61031 0.62156 0.62476 0.64155 0.64725 0.68421 0.68963 0.70009 0.70861 0.71854 0.72994 0.73294 0.77578 0.78736 0.81143 0.82514 0.83334 0.86296 0.86822 0.87791 0.88515 0.90350 0.91056 0.93092 0.94523 0.96311 0.96981 0.97927 0.98432 1.00119 1.01542 1.02019 1.02659 1.03093 1.04973 1.07192 1.07567 1.09180 1.09600 1.10823 1.12099 1.12326 1.12860 1.14183 1.14969 1.15613 1.16124 1.16463 1.18201 1.18892 1.19524 1.21078 1.22670 1.23219 1.24601 1.24996 1.25905 1.29021 1.31054 1.32094 1.32996 1.35679 1.38287 1.41534 1.44293 1.45581 1.47284 1.50001 1.54951 1.58979 1.66554 1.76718 22.38604 22.45263 22.52506 22.57029 22.58870 22.61076 22.62200 22.63601 22.64010 22.65547 22.66980 22.68664 22.69217 22.69297 22.70327 22.73888 22.75460 22.76944 22.78486 22.82435 41.47716 41.56169 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 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 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 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13237 0.85934 0.95350 0.89405 1.03631 1.19973 1.20689 0.27115 0.43640 0.43236 1.13253 0.85915 0.97475 0.85624 1.25803 1.07351 1.04758 0.43771 0.34407 0.25020 1.17442 0.81383 0.71704 0.57054 0.84493 0.85039 0.85014 -0.03221 -0.03735 -0.11988 1.17434 0.81393 0.71141 0.67852 0.84061 0.86064 0.90742 -0.01467 0.01735 0.11313 1.17438 0.81379 0.72022 0.59199 0.85668 0.84562 0.86939 -0.00600 -0.02204 -0.06999 1.17434 0.81387 0.71540 0.68325 0.87114 0.85848 0.88297 0.11636 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0.75387 0.39160 0.86924 0.91087 0.79759 -0.11249 -0.28704 0.11312 1.17433 0.81408 0.72181 0.61973 0.86403 0.90097 0.85090 0.09876 0.15455 0.05154 1.17428 0.81432 0.72603 0.69213 0.91791 0.91273 0.86653 0.21872 0.23081 0.14582 1.17427 0.81432 0.72592 0.69214 0.89513 0.89489 0.90750 0.19065 0.19436 0.21246 0.51241 0.27057 0.51502 0.27620 0.51362 0.28673 0.51630 0.28449 0.51526 0.25465 0.51592 0.26518 0.51381 0.26256 0.51340 0.27498 0.51365 0.28097 0.51569 0.27146 0.51035 0.27404 0.51507 0.25988 0.51209 0.24575 0.51657 0.27634 0.51243 0.25164 0.51419 0.27189 0.51016 0.26761 0.51460 0.26460 0.50930 0.24284 0.51244 0.25552 0.51717 0.25011 0.51621 0.26081 0.51758 0.27794 0.47330 0.15235 0.51179 0.27468 0.51107 0.26444 0.51111 0.27938 0.51098 0.26252 0.51188 0.27583 0.51102 0.27850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 -0.422094 -0.233763 0.368142 -0.102672 0.225966 -0.266979 -0.489535 -0.510662 -0.459006 -0.447283 0.535809 -0.660922 -0.814918 -0.545933 -0.776899 0.096245 -0.647629 -0.492286 0.574868 -0.250683 -0.699265 -0.701649 0.217020 0.208782 0.199650 0.199213 0.230085 0.218901 0.223636 0.211627 0.205376 0.212846 0.215611 0.225051 0.242156 0.207094 0.235928 0.213918 0.222228 0.220803 0.247862 0.232038 0.232717 0.222974 0.204472 0.374349 0.213536 0.224486 0.209511 0.226499 0.212297 0.210483 0.00000 2.72691437e-01 4.32517104e-01 -4.05426410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6931 1.0993 -1.0305 1.6586 -128.5063 -131.1913 -139.4276 0.1921 -0.6792 3.9762 4.5354 1.8505 -6.3859 0.1921 -0.6792 3.9762 73.0294 -8.8254 12.9846 11.4090 -16.0997 -8.4498 -3.2977 7.5453 -1.3828 5.8027 -7464.8501 -1604.9817 -1006.6705 -252.4032 92.5202 -54.9498 6.5414 -28.1273 -0.4568 -1530.8265 -1607.1902 -457.8928 31.2226 -20.7099 17.6200 0 -929.3138264 6.475E-9 3.065E-5 3.3719831,1.375786,-4.7477691,0.1428305,-0.5049386,2.9562349 C01 [X(C20H30O2)] 0.2726914 0.4325171 -0.4054264 @ -0.000029695 0.000027086 0.000010506 -0.000000712 -0.000011375 0.000077191 -0.000003761 0.000032554 -0.000040031 0.000017336 -0.000026594 0.000007946 -0.000056098 -0.000025715 -0.000126683 -0.000015599 -0.000021307 0.000012082 0.000024311 -0.000001280 -0.000012910 0.000021926 0.000035513 0.000001362 0.000018417 0.000116311 0.000023259 -0.000036859 -0.000076600 -0.000034287 -0.000025369 0.000020909 0.000005960 -0.000050544 -0.000023508 0.000019704 -0.000016077 0.000017802 0.000020950 0.000046225 0.000031144 0.000006870 0.000016659 -0.000029628 0.000115768 0.000070753 -0.000099470 -0.000024277 0.000011121 -0.000004464 -0.000003685 -0.000009653 -0.000025233 -0.000040305 -0.000018814 0.000042416 0.000000214 -0.000040340 -0.000048435 0.000024484 0.000011525 0.000022688 0.000013601 0.000036167 0.000056302 -0.000018950 -0.000002822 0.000005324 0.000023167 0.000026784 -0.000001154 0.000009189 -0.000001151 -0.000007910 0.000012711 0.000010261 0.000025091 -0.000035509 0.000012143 -0.000004565 0.000007797 -0.000031776 -0.000003772 -0.000020662 0.000001478 -0.000030625 -0.000040250 0.000009482 -0.000025673 -0.000002948 0.000026455 0.000011811 0.000019658 -0.000001840 -0.000006877 -0.000048890 0.000012884 0.000014535 0.000024598 -0.000013510 -0.000010884 0.000018070 0.000001156 -0.000006974 0.000006864 0.000062461 0.000002736 -0.000024047 0.000001856 -0.000024261 -0.000001818 0.000020796 0.000007881 -0.000017234 -0.000016793 0.000024194 0.000012873 -0.000028552 0.000010627 -0.000011606 0.000028012 -0.000023640 -0.000014602 -0.000020354 -0.000029225 -0.000019013 -0.000016446 -0.000020380 0.000010465 -0.000006851 0.000042174 0.000000875 0.000000001 0.000038237 0.000004528 -0.000007053 -0.000028399 0.000003345 0.000005487 -0.000025978 0.000014869 0.000012542 0.000014399 -0.000001448 -0.000028861 0.000003187 -0.000007810 -0.000001039 0.000026244 0.000030554 0.000002716 -0.000006329 0.000007417 -0.000028385 0.000021088 0.000000092 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,18,12,14,8,7,9,17,20,19,11,6,4,16,3,5,1,2/E:(1,2)/CRV:6.3,12.3,14.3,15.3,18.3,22.1/rA:52OO1CCCCCCCCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s7s9;s6;s8s11;s3;s6;s5;s1s2s5;s11;s14;s17s18;s19;s20;s20;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000006602 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,13,15,10,18,12,14,8,7,9,17,20,19,11,6,4,16,3,5,1,2/E:(1,2)/CRV:6.3,12.3,14.3,15.3,18.3,22.1/rA:52OO1CCCCCCCCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s7s9;s6;s8s11;s3;s6;s5;s1s2s5;s11;s14;s17s18;s19;s20;s20;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8121.inp" -scrdir="/scratch/" chk=000006602-Freq.chk nprocshared=4 mem=3GB #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 000006602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000047 0.022423 0.006745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.598521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.5048059467 280 648 280 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,18,12,14,8,7,9,17,20,19,11,6,4,16,3,5,1,2/E:(1,2)/CRV:6.3,12.3,14.3,15.3,18.3,22.1/rA:52OO1CCCCCCCCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s7s9;s6;s8s11;s3;s6;s5;s1s2s5;s11;s14;s17s18;s19;s20;s20;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6153418 0.1537702 0.1431817 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= 18528 NPrTT= 92358 LenC2= 16530 LenP2D= 52346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.59D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 268 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.769209030271 -928.840302242031 -0.071093211760 -929.173722029198 -0.333419787166 -927.704100790588 1.469621238610 -929.138495950536 -1.434395159949 -929.312207617369 -0.173711666833 -929.312720481852 -0.000512864483 -929.313361147744 -0.000640665893 -929.313396520268 -0.000035372523 -929.313402602795 -0.000006082528 -929.313839644649 -0.000437041853 -929.313845609582 -0.000005964933 -929.313843675959 0.000001933623 -929.313845858096 -0.000002182137 -929.313845934794 -0.000000076698 -929.313845936922 -0.000000002128 -929.313845937459 -0.000000000537 -929.313845937567 -0.000000000108 -929.313845937567 0.000000000000 -929.313845938 19 9.243713353648e+02 -6.060541558171e+03 2.257351570922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 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= 800000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.05D+02 8.06D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.62D+01 2.91D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.33D-01 2.39D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.13D-05 4.71D-04. 72 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.59D-09 6.43D-06. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.89D-13 4.66D-08. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 9.64D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 703 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.182 2.511 202.387 3.316 -1.654 174.272 397.469 14.259 376.740 13.439 0.511 326.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11037.300S 2017-04-14T12:56:21.000+02:00 -18.80901 -18.76458 -10.03204 -9.93076 -9.90967 -9.90006 -9.89921 -9.89841 -9.89799 -9.89625 -9.89428 -9.89152 -9.89048 -9.88832 -9.88811 -9.88567 -9.88307 -9.88299 -9.88248 -9.87575 -9.87568 -9.87140 -1.01528 -0.93278 -0.78258 -0.75684 -0.72851 -0.71265 -0.69448 -0.67885 -0.64839 -0.64079 -0.61499 -0.60685 -0.60528 -0.59051 -0.56679 -0.54935 -0.52997 -0.51654 -0.50422 -0.48430 -0.46061 -0.44364 -0.42442 -0.42204 -0.42015 -0.41091 -0.40552 -0.39682 -0.39565 -0.38986 -0.38108 -0.37390 -0.36352 -0.35527 -0.35426 -0.35221 -0.34869 -0.34626 -0.34027 -0.33427 -0.33373 -0.32973 -0.32365 -0.31367 -0.31038 -0.30604 -0.30093 -0.29535 -0.29194 -0.29135 -0.28553 -0.27876 -0.27296 -0.26852 -0.26546 -0.26476 -0.25156 -0.24383 -0.23940 -0.22590 -0.16454 -0.05097 -0.04418 0.03468 0.05128 0.07364 0.08651 0.08894 0.09245 0.09873 0.10183 0.10428 0.10631 0.11037 0.11771 0.12249 0.12556 0.13000 0.13259 0.13405 0.14017 0.14290 0.14573 0.14832 0.15631 0.15728 0.16066 0.16645 0.17128 0.17368 0.17462 0.18240 0.18284 0.18400 0.18700 0.19149 0.19825 0.19982 0.20160 0.20496 0.21102 0.21191 0.22107 0.22382 0.22741 0.23005 0.23570 0.24044 0.24654 0.25368 0.25846 0.26739 0.27081 0.27253 0.27906 0.28981 0.29308 0.29497 0.30386 0.30773 0.30984 0.31755 0.31997 0.32566 0.33416 0.33633 0.35305 0.35744 0.36036 0.36366 0.36871 0.37468 0.37837 0.38030 0.38289 0.39690 0.40007 0.41225 0.41773 0.41881 0.42977 0.43160 0.44148 0.45151 0.45682 0.46539 0.47013 0.48394 0.49040 0.49592 0.49931 0.50493 0.51346 0.52278 0.53304 0.54155 0.55580 0.55841 0.55863 0.57331 0.58133 0.59284 0.59751 0.60584 0.61032 0.62155 0.62476 0.64156 0.64725 0.68421 0.68963 0.70009 0.70860 0.71854 0.72994 0.73293 0.77577 0.78736 0.81143 0.82515 0.83334 0.86295 0.86822 0.87791 0.88514 0.90350 0.91056 0.93092 0.94523 0.96312 0.96981 0.97927 0.98433 1.00119 1.01541 1.02019 1.02659 1.03093 1.04973 1.07192 1.07567 1.09180 1.09600 1.10824 1.12099 1.12326 1.12860 1.14183 1.14969 1.15613 1.16125 1.16463 1.18201 1.18892 1.19524 1.21078 1.22670 1.23219 1.24601 1.24996 1.25905 1.29021 1.31054 1.32094 1.32996 1.35679 1.38287 1.41534 1.44292 1.45581 1.47284 1.50001 1.54952 1.58979 1.66554 1.76718 22.38604 22.45263 22.52506 22.57029 22.58870 22.61076 22.62199 22.63601 22.64010 22.65547 22.66980 22.68664 22.69217 22.69297 22.70327 22.73888 22.75460 22.76945 22.78486 22.82435 41.47716 41.56169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 -0.422091 -0.233766 0.367991 -0.102451 0.225861 -0.266879 -0.489460 -0.510746 -0.459047 -0.447333 0.535817 -0.660990 -0.814939 -0.545955 -0.776908 0.096279 -0.647687 -0.492301 0.574935 -0.250689 -0.699283 -0.701642 0.216998 0.208775 0.199638 0.199200 0.230093 0.218930 0.223651 0.211651 0.205383 0.212868 0.215638 0.225060 0.242165 0.207101 0.235933 0.213915 0.222226 0.220807 0.247867 0.232053 0.232717 0.222979 0.204474 0.374349 0.213541 0.224487 0.209513 0.226495 0.212293 0.210485 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 O O C C C C C C C C C C C C C C C C C C C C -0.047742 -0.233766 0.367991 0.114547 0.225861 -0.058104 -0.090621 -0.061723 -0.023745 -0.029082 0.535817 -0.220291 -0.129740 -0.109814 -0.076182 0.096279 -0.414971 -0.269322 0.574935 -0.046216 -0.051742 -0.052369 0.00000 -2.69989312e-01 4.25964834e-01 4.14124916e-01 2.69182055e+02 2.51082506e+00 2.02387052e+02 3.31567136e+00 -1.65442824e+00 1.74271888e+02 -13.1090 -0.0007 0.0005 0.0008 3.6549 18.6359 33.2310 38.7242 51.8149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3792 38.1884 51.8067 61.5061 86.9169 108.5073 130.8091 135.8443 169.4201 179.9629 183.5919 214.4058 215.1825 221.5278 235.3230 248.9787 253.4591 266.7091 281.3873 297.7531 319.0413 325.4489 333.2628 349.8543 365.9564 379.9011 400.8601 430.2698 434.4564 460.3438 484.5387 516.0138 523.0387 543.4650 557.2798 593.6774 601.9882 640.5242 643.9376 671.0315 710.2392 715.3403 742.9400 782.8875 807.2857 822.4874 836.4375 847.0643 862.1256 879.3413 884.8070 894.3478 902.1865 915.7122 925.3333 947.1427 953.0704 966.3990 972.6023 980.9837 984.0358 1002.7402 1016.6989 1028.3966 1044.0534 1055.0600 1078.1455 1085.0923 1098.9765 1108.7542 1110.3228 1124.4129 1142.3592 1152.3688 1156.9228 1170.9323 1181.3176 1191.0777 1198.1638 1209.4016 1222.2337 1227.9699 1254.3977 1259.6534 1275.4778 1279.0824 1293.7560 1303.7077 1305.9806 1307.5906 1329.2865 1329.9986 1331.9188 1337.8771 1344.8458 1355.3334 1358.7462 1374.4102 1379.0364 1389.8880 1391.2976 1393.8487 1400.0721 1453.7709 1456.1787 1460.2084 1462.0752 1463.1754 1466.9646 1469.1469 1470.0801 1476.0233 1479.6856 1484.2160 1488.1032 1493.2014 1496.1485 1631.5406 1634.2846 1675.4763 2925.1856 2945.7997 2949.8899 2954.6557 2956.7034 2970.9876 2971.7516 2975.4041 2977.8421 2985.2560 2989.6491 2995.7980 3010.6664 3011.9601 3025.8313 3032.6176 3034.7006 3046.4957 3049.1319 3063.9452 3070.7921 3074.2659 3077.7693 3079.7599 3095.2319 3097.6563 3100.7206 3101.9218 3120.2413 3505.5177 4.5724 6.1258 3.0856 3.3651 3.0966 2.7451 2.6971 1.4487 3.0325 2.1879 1.7941 1.5862 2.7179 1.3319 1.9173 1.2274 2.6529 2.5731 2.5442 3.0233 2.5898 2.7653 2.7339 2.7230 2.3660 2.6271 3.1759 3.0711 2.9215 3.1189 3.6675 3.4724 2.8617 2.2468 2.8882 3.3642 1.3109 2.9607 3.2213 3.2204 3.1955 3.6848 3.2980 1.7888 1.8435 2.5592 2.2701 1.6194 2.1902 1.7214 1.7807 2.3732 2.2426 1.2156 2.3902 1.9211 1.4295 2.1844 2.2177 2.1280 2.0027 2.2928 2.3941 1.9789 1.7448 2.0417 1.6601 2.2454 2.3213 1.8799 2.5112 1.6870 1.8786 1.8585 1.7276 1.8587 1.5887 1.4389 2.2095 1.4868 1.6110 1.3659 1.6660 1.5612 2.0431 1.4798 1.4469 1.8062 1.3423 1.3795 1.4551 1.3128 1.4352 1.4536 1.3996 1.5153 1.5632 1.2000 1.2807 1.8104 1.2926 1.2157 1.1958 1.0848 1.0853 1.0884 1.0837 1.0822 1.0463 1.0547 1.0556 1.0820 1.0460 1.0653 1.0601 1.0565 1.0557 7.8471 8.7623 7.0110 1.0761 1.0790 1.0730 1.0645 1.0669 1.0622 1.0349 1.0407 1.0782 1.0621 1.0592 1.0388 1.0372 1.0883 1.0949 1.0958 1.0989 1.1020 1.1029 1.0997 1.0989 1.1004 1.0970 1.0995 1.0981 1.0898 1.0981 1.0910 1.0980 1.0638 0.0028 0.0053 0.0049 0.0075 0.0138 0.0190 0.0272 0.0158 0.0513 0.0417 0.0356 0.0430 0.0741 0.0385 0.0626 0.0448 0.1004 0.1078 0.1187 0.1579 0.1553 0.1726 0.1789 0.1964 0.1867 0.2234 0.3007 0.3350 0.3249 0.3894 0.5073 0.5448 0.4613 0.3910 0.5285 0.6986 0.2799 0.7157 0.7870 0.8544 0.9497 1.1109 1.0725 0.6460 0.7079 1.0200 0.9357 0.6846 0.9591 0.7842 0.8214 1.1184 1.0755 0.6006 1.2058 1.0154 0.7651 1.2020 1.2360 1.2065 1.1426 1.3583 1.4581 1.2331 1.1206 1.3391 1.1369 1.5576 1.6518 1.3616 1.8240 1.2567 1.4444 1.4541 1.3624 1.5015 1.3063 1.2027 1.8688 1.2813 1.4179 1.2135 1.5445 1.4595 1.9584 1.4264 1.4269 1.8087 1.3489 1.3897 1.5149 1.3682 1.5001 1.5330 1.4914 1.6400 1.7003 1.3355 1.4350 2.0605 1.4742 1.3916 1.3810 1.3508 1.3559 1.3673 1.3649 1.3651 1.3266 1.3413 1.3440 1.3888 1.3494 1.3826 1.3832 1.3879 1.3923 12.3070 13.7888 11.5960 5.4252 5.5169 5.5013 5.4754 5.4951 5.5241 5.3846 5.4284 5.6329 5.5765 5.5779 5.4929 5.5392 5.8170 5.9061 5.9377 5.9627 6.0260 6.0415 6.0824 6.1051 6.1278 6.1222 6.1446 6.1981 6.1612 6.2203 6.1849 6.2985 7.7025 0.5552 0.5830 0.0538 0.2280 0.7196 0.0501 0.6719 0.1071 1.1123 0.3930 0.2106 0.6065 0.7242 0.3667 0.8436 0.1972 0.1474 0.5358 0.5377 2.0248 0.2207 1.3236 1.5557 3.9147 0.5850 2.0882 2.4717 0.2777 2.4483 1.3898 2.2298 3.2237 2.8251 1.7410 3.3391 46.5385 97.4123 7.1623 1.2487 3.2949 8.0558 29.9466 2.8260 6.6164 17.4318 2.1086 5.6881 1.3359 12.9549 13.7265 15.6475 6.3309 1.7355 3.7432 2.3179 7.4042 0.0184 15.9636 21.2276 4.0899 8.3415 104.5945 115.0536 85.2357 4.2028 32.7057 7.8068 0.9109 5.8247 1.1822 1.3478 4.6369 2.6364 26.9224 6.9804 6.7911 11.8813 1.2589 2.8783 2.6178 3.5688 2.1894 1.6009 1.2338 25.3248 7.0589 1.6018 2.7747 1.0730 1.2461 3.6757 1.4454 5.5651 2.3567 0.1955 0.1399 4.1614 17.6598 3.6485 4.2150 2.1474 14.1640 30.3016 1.0893 5.8423 7.8669 10.3528 7.4581 0.3286 16.5867 6.4134 12.1058 13.2227 15.1235 13.5756 1.5416 26.7541 12.1486 180.7825 13.7561 22.3609 4.7001 11.2692 34.3644 77.3256 26.6539 31.9666 36.0125 19.7046 33.6139 28.1214 18.9713 20.5510 16.8357 48.7582 39.8687 44.7499 33.2372 57.1203 2.4756 110.9831 30.0175 27.9537 35.8410 25.5513 42.5186 42.4729 12.6703 18.5305 23.5955 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 0.11 -0.13 0.15 -0.08 0.15 -0.03 0.03 -0.01 -0.04 0.02 0.00 -0.03 0.04 0.00 0.03 -0.01 -0.01 -0.08 0.03 0.00 0.00 0.01 -0.01 -0.09 0.04 0.01 0.06 0.05 0.00 0.04 -0.01 -0.01 -0.10 -0.01 0.00 -0.12 0.06 -0.03 -0.06 0.01 -0.03 -0.11 0.10 -0.02 0.02 0.02 0.02 0.04 -0.02 -0.01 -0.07 -0.03 0.00 -0.04 -0.04 0.00 -0.02 -0.09 0.02 0.09 -0.21 0.07 0.09 -0.03 -0.01 0.19 -0.03 0.03 -0.02 -0.03 0.01 -0.07 -0.01 0.02 0.00 0.04 -0.01 -0.01 0.00 0.00 -0.09 0.03 -0.04 -0.09 0.06 0.01 0.10 0.00 0.02 0.07 0.05 0.01 0.06 0.09 -0.01 0.03 -0.03 0.02 -0.11 -0.02 -0.01 -0.14 0.07 -0.04 -0.07 0.08 -0.03 -0.04 0.06 -0.04 -0.08 0.01 -0.01 -0.20 0.05 -0.11 -0.10 0.13 -0.04 0.01 0.12 -0.01 0.07 0.09 -0.03 0.00 -0.02 -0.01 -0.08 -0.05 0.01 0.00 -0.09 0.02 0.10 0.09 -0.11 0.16 -0.22 0.07 0.08 -0.26 0.09 0.02 -0.25 0.08 0.17 0.05 -0.05 0.19 -0.02 -0.02 0.20 -0.06 0.01 0.27 -0.16 0.35 -0.13 0.08 -0.22 0.14 0.03 -0.03 -0.01 0.02 -0.03 -0.01 0.03 -0.03 0.02 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