Gaussian 09 GINC-KIMIK2070 CBGUSER 000013471 EM64L-G09RevD.01 20-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 256.21339999999987 0 1 AuxInfo=1/0/N:21,13,18,20,19,17,16,14,11,9,8,7,10,15,12,5,4,3,2,6,1/CRV:1.2,3.2,14.3,15.3/rA:49OCCCCCCCCCCC3CCC3CCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s3;s5s7;s6s8;s4;s5;s2;s11;s12s14;s12;s15;s6;s16;s17s19;s18;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s1;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1671.inp" -scrdir="/scratch/" chk=000013471.chk nprocshared=4 mem=3GB #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 000013471 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 19 20 20 21 6 44 3 6 7 13 4 8 22 5 11 23 9 12 24 10 18 9 25 26 10 27 28 29 30 31 32 14 33 34 15 16 35 36 37 15 38 39 17 19 40 41 20 42 43 21 20 45 46 47 48 49 1.4213 0.9727 1.546 1.5587 1.54 1.558 1.5303 1.5261 1.1018 1.5585 1.5279 1.0975 1.5509 1.5307 1.1013 1.552 1.4763 1.5422 1.0961 1.0967 1.5431 1.095 1.0958 1.0961 1.097 1.0968 1.0968 1.5274 1.0958 1.0979 1.3534 1.516 1.0945 1.0964 1.0927 1.5115 1.0975 1.0967 1.512 1.5291 1.0949 1.0972 1.5256 1.0967 1.0971 1.2004 1.5173 1.0977 1.0959 1.0974 1.0958 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 6 6 7 2 2 2 4 4 8 3 3 3 5 5 11 4 4 4 9 9 12 1 1 1 2 2 10 2 2 2 9 9 25 3 3 3 10 10 27 5 5 5 7 7 29 6 6 6 8 8 31 4 4 4 14 14 33 5 5 15 2 2 2 35 35 36 11 11 11 15 15 38 12 12 14 12 12 12 19 19 40 15 15 15 20 20 42 16 16 16 20 20 45 17 17 17 19 19 47 1 2 2 2 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 44 6 7 13 7 13 13 4 8 22 8 22 22 5 11 23 11 23 23 9 12 24 12 24 24 2 10 18 10 18 18 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 15 16 16 35 36 37 36 37 37 15 38 39 38 39 39 14 17 17 19 40 41 40 41 41 20 42 43 42 43 43 20 45 46 45 46 46 19 47 48 47 48 48 108.0721 100.3929 108.152 113.695 117.2676 109.2689 108.1045 112.5249 103.5222 108.988 118.8559 106.3282 106.2201 108.8584 112.7313 109.4076 109.3056 109.3643 107.1228 110.7865 111.5039 107.8065 115.2954 105.7342 105.121 111.5624 110.4303 108.2528 102.9153 113.4893 110.1255 112.0823 110.8708 110.5789 107.1321 109.6217 106.3382 104.6704 111.7419 111.5423 111.1414 110.2679 107.5182 113.2848 109.9985 109.7988 110.1273 107.0293 106.3291 106.8123 111.4401 112.2098 109.6236 110.3497 106.4287 110.2334 111.1396 110.0343 108.8821 109.6793 106.8003 121.2619 117.4979 121.1688 112.566 110.5234 113.057 107.0933 106.6752 106.5472 114.5721 109.125 108.0069 108.0224 109.9891 106.8554 123.1454 122.6765 114.1696 114.8092 110.5793 108.1344 106.5352 109.2821 107.2503 113.696 110.0298 108.3785 107.8701 109.7079 106.9495 111.1638 109.4944 109.671 109.4021 110.2351 106.7711 110.4242 109.8027 109.7474 109.6242 110.2205 106.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A104 A105 A106 A107 6 18 6 18 18 21 18 21 21 49 21 49 12 41 12 41 -1 -1 -2 -2 180.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9526 179.9913 180.0145 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 D171 D172 D173 D174 D175 44 44 44 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 6 6 6 7 7 7 2 2 2 8 8 8 22 22 22 2 2 2 4 4 4 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 9 9 24 24 1 1 1 2 2 2 18 18 18 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 33 33 33 34 34 34 5 5 16 16 5 5 5 15 15 15 11 11 38 38 39 39 12 12 12 14 14 14 12 12 12 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 45 45 45 46 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 6 6 6 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 10 18 4 8 22 4 8 22 4 8 22 1 10 18 1 10 18 1 10 18 9 25 26 9 25 26 9 25 26 35 36 37 35 36 37 35 36 37 5 11 23 5 11 23 5 11 23 10 27 28 10 27 28 10 27 28 9 12 24 9 12 24 9 12 24 14 33 34 14 33 34 14 33 34 7 29 30 7 29 30 7 29 30 15 16 15 16 15 16 8 31 32 8 31 32 8 31 32 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 15 38 39 15 38 39 15 38 39 14 17 14 17 19 40 41 19 40 41 12 17 12 17 12 17 20 42 43 20 42 43 20 45 46 20 45 46 20 45 46 19 47 48 19 47 48 19 47 48 17 47 48 17 47 48 17 47 48 168.6882 54.8809 -65.7483 175.8148 46.2391 -66.5024 -60.7966 169.6277 56.8862 59.2708 -70.3049 176.9536 -159.4558 -41.0513 77.9324 83.745 -157.8505 -38.8668 -39.6584 78.7461 -162.2702 54.9031 -64.7601 177.5469 167.3957 47.7324 -69.9606 -68.6103 171.7265 54.0335 61.2317 -179.0698 -59.739 -49.9986 69.6999 -170.9693 -178.6741 -58.9756 60.3553 61.0812 -177.4604 -58.3795 -177.7514 -56.293 62.788 -58.1636 63.2948 -177.6243 -33.099 -153.4822 86.1314 -158.7171 80.8997 -39.4867 81.6396 -38.7436 -159.13 -54.7353 175.4144 60.5149 -178.2609 51.8888 -63.0107 64.7523 -65.098 -179.9975 176.8052 55.9874 -62.1019 -61.9905 177.1917 59.1024 56.4043 -64.4135 177.4972 51.8521 -71.878 171.4418 179.6635 55.9334 -60.7468 -64.6847 171.5852 54.905 -22.3792 160.6604 -149.8307 33.2089 94.1678 -82.7925 140.744 21.0364 -98.208 21.5491 -98.1584 142.5971 -99.7528 140.5396 21.2952 -52.6522 71.0073 -173.8153 69.1759 -167.1646 -51.9872 -175.8371 -52.1776 62.9998 6.8787 127.751 -115.3453 127.6609 -111.4667 5.4369 -113.2066 7.6657 124.5694 41.5899 -79.6505 164.5374 163.75 42.5096 -73.3024 -79.7147 159.045 43.2329 1.8795 -176.9962 178.7283 -0.1474 -170.2326 -49.6703 67.4774 12.8041 133.3663 -109.486 -11.5199 167.4429 110.3241 -70.7131 -133.3924 45.5703 17.3169 138.4272 -104.9512 -161.6513 -40.541 76.0805 -42.0865 78.9068 -164.2457 -164.8507 -43.8574 72.9901 79.581 -159.4257 -42.5782 -46.1536 74.843 -167.8584 -168.4641 -47.4675 69.831 75.3773 -163.6261 -46.3275 58.7054 -62.3975 -179.8698 -62.3421 176.5551 59.0827 -179.4633 59.4339 -58.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15015 LenP2D= 48124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.21D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00260 0.00291 0.00481 0.00510 0.00542 0.00624 0.00658 0.00833 0.00948 0.01002 0.01057 0.01527 0.01673 0.02257 0.02426 0.02644 0.02943 0.03049 0.03091 0.03318 0.03378 0.03538 0.03685 0.03906 0.04012 0.04064 0.04325 0.04419 0.04574 0.04743 0.04818 0.04911 0.05022 0.05037 0.05154 0.05244 0.05307 0.05333 0.05395 0.05462 0.05519 0.05562 0.05672 0.05739 0.05832 0.06024 0.06034 0.06642 0.06962 0.07013 0.07202 0.07257 0.07308 0.07762 0.07886 0.07901 0.07967 0.08070 0.08100 0.08316 0.08373 0.08607 0.09408 0.09494 0.09545 0.09614 0.09673 0.09978 0.11109 0.11359 0.11869 0.11968 0.12222 0.13665 0.13875 0.15471 0.15888 0.15949 0.16010 0.16286 0.16789 0.18589 0.18718 0.18873 0.19511 0.19884 0.20945 0.22386 0.24245 0.24647 0.25281 0.26296 0.26990 0.27205 0.27603 0.28053 0.28213 0.28619 0.28713 0.28944 0.28989 0.29190 0.29215 0.29518 0.30043 0.30542 0.30716 0.31063 0.33269 0.33531 0.33586 0.33804 0.33924 0.33947 0.33962 0.33977 0.33996 0.34017 0.34031 0.34041 0.34048 0.34054 0.34058 0.34107 0.34115 0.34131 0.34139 0.34144 0.34166 0.34195 0.34215 0.34282 0.34394 0.34472 0.35000 0.37901 0.38219 0.49507 0.52432 1.06026 RFO step: Lambda=-8.40686500D-08. 1 2 0.00053875 0.00000033 0.00000032 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D171 D172 D173 D174 D175 2.80371 1.87321 2.94833 2.97697 2.91973 2.93435 2.90730 2.93492 2.10444 2.95004 2.91303 2.10044 2.94607 2.91483 2.11232 2.98398 2.79719 2.93664 2.09486 2.09222 2.96001 2.08596 2.09127 2.09499 2.09061 2.08775 2.08577 2.91416 2.09246 2.09717 2.58771 2.89122 2.08569 2.08314 2.08309 2.88325 2.10285 2.09737 2.88707 2.92008 2.09110 2.10318 2.91539 2.09686 2.10234 2.33147 2.91146 2.09574 2.09224 2.09502 2.09205 2.03029 1.89031 1.74396 1.89978 1.97771 2.03439 1.88597 1.91875 1.96054 1.82042 1.85674 2.08651 1.85925 1.86718 1.90029 1.97835 1.90688 1.90705 1.89193 1.87756 1.94121 1.94531 1.85382 1.99621 1.84638 1.87091 1.90619 1.95827 1.89707 1.79558 1.97904 1.92735 1.94469 1.90522 1.92780 1.89908 1.91753 1.86764 1.82208 1.94877 1.93274 1.95335 1.93677 1.87142 1.96940 1.91050 1.91474 1.92720 1.88339 1.85492 1.85709 1.87451 1.94643 1.94413 1.95649 1.88416 1.92649 1.93224 1.90159 1.91837 1.91676 1.86739 2.11983 2.04373 2.11804 1.96679 1.91075 1.93785 1.87502 1.87884 1.89207 1.98598 1.91395 1.91799 1.89928 1.90288 1.83780 2.14731 2.14126 1.99459 1.99229 1.91631 1.90047 1.89470 1.91519 1.83865 1.97854 1.90169 1.90852 1.91771 1.91165 1.84061 1.93601 1.90703 1.91729 1.89887 1.93704 1.86597 1.91254 1.91147 1.92598 1.90788 1.93486 1.87054 3.20859 3.12279 3.15435 3.13742 -2.94220 1.36172 -0.77487 3.09008 0.80522 -1.16525 -1.05260 2.94573 0.97526 1.08798 -1.19688 3.11584 -2.82776 -0.74467 1.33708 1.41323 -2.78687 -0.70512 -0.75674 1.32635 -2.87508 0.96457 -1.13328 3.10100 2.91891 0.82107 -1.22784 -1.21114 2.97420 0.92530 0.92365 3.00913 -1.18562 -0.99178 1.09370 -3.10104 3.05369 -1.14401 0.94443 1.04693 -3.10985 -1.01635 -3.09520 -0.96880 1.12470 -0.97942 1.14699 -3.04270 -0.54494 -2.65861 1.54053 -2.75332 1.41621 -0.66785 1.41804 -0.69562 -2.77967 -0.96005 3.07293 1.04083 -3.12919 0.90379 -1.12832 1.11263 -1.13758 3.11350 3.06412 0.93600 -1.11301 -1.09644 3.05863 1.00961 0.95400 -1.17412 3.06005 0.92321 -1.23040 3.02373 -3.13718 0.99240 -1.03665 -1.08229 3.04729 1.01824 -0.39562 2.80571 -2.61631 0.58501 1.62604 -1.45582 2.47306 0.38937 -1.67168 0.42653 -1.65715 2.56498 -1.69081 2.50869 0.44763 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0.00003 -0.00004 0.00002 0.00001 -0.00008 0.00010 -0.00015 -0.00004 -0.00002 -0.00007 0.00016 0.00013 0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00006 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00008 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00008 -0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00006 0.00000 -0.00003 0.00004 -0.00006 0.00000 0.00028 0.00007 -0.00003 0.00002 0.00159 0.00154 0.00168 0.00008 0.00019 0.00015 0.00013 0.00024 0.00020 0.00025 0.00036 0.00032 0.00030 0.00044 0.00001 0.00016 0.00031 -0.00013 0.00026 0.00040 -0.00003 0.00000 0.00006 -0.00001 0.00018 0.00024 0.00018 -0.00006 0.00000 -0.00006 0.00166 0.00145 0.00157 0.00163 0.00142 0.00154 0.00177 0.00156 0.00168 -0.00007 -0.00012 -0.00005 -0.00019 -0.00024 -0.00016 -0.00013 -0.00018 -0.00010 -0.00064 -0.00078 -0.00083 -0.00057 -0.00071 -0.00076 -0.00063 -0.00077 -0.00082 -0.00023 -0.00004 -0.00011 -0.00015 0.00004 -0.00003 -0.00025 -0.00006 -0.00014 0.00024 0.00017 0.00018 0.00013 0.00006 0.00007 0.00020 0.00013 0.00014 0.00036 0.00053 0.00052 0.00024 0.00041 0.00040 0.00017 0.00034 0.00033 -0.00004 -0.00062 0.00006 -0.00051 0.00012 -0.00046 -0.00061 -0.00079 -0.00081 -0.00084 -0.00102 -0.00104 -0.00050 -0.00068 -0.00071 -0.00019 -0.00034 -0.00021 -0.00024 -0.00039 -0.00027 -0.00020 -0.00035 -0.00023 0.00087 0.00110 0.00117 0.00110 0.00133 0.00140 0.00122 0.00146 0.00152 -0.00030 -0.00031 -0.00028 -0.00026 -0.00026 -0.00023 -0.00023 -0.00023 -0.00021 -0.00014 -0.00033 0.00046 0.00027 0.00033 0.00035 0.00023 -0.00025 -0.00023 -0.00034 0.00031 0.00049 0.00035 0.00052 0.00026 0.00043 -0.00025 -0.00021 -0.00031 -0.00042 -0.00038 -0.00049 0.00021 0.00025 0.00022 0.00024 0.00027 0.00025 0.00026 0.00029 0.00027 0.00021 0.00030 0.00027 0.00017 0.00026 0.00023 0.00026 0.00035 0.00032 -0.00020 -0.00025 -0.00024 -0.00022 -0.00028 -0.00027 -0.00023 -0.00028 -0.00027 2.80329 1.87321 2.94831 2.97719 2.91974 2.93436 2.90726 2.93480 2.10448 2.95000 2.91306 2.10049 2.94601 2.91471 2.11231 2.98431 2.79731 2.93664 2.09485 2.09219 2.95996 2.08593 2.09127 2.09498 2.09060 2.08774 2.08572 2.91417 2.09242 2.09716 2.58769 2.89109 2.08565 2.08314 2.08307 2.88323 2.10284 2.09738 2.88704 2.92007 2.09116 2.10317 2.91538 2.09689 2.10235 2.33151 2.91144 2.09572 2.09223 2.09499 2.09205 2.03032 1.89072 1.74409 1.89984 1.97768 2.03435 1.88577 1.91882 1.96057 1.82036 1.85675 2.08644 1.85929 1.86723 1.90021 1.97832 1.90689 1.90708 1.89194 1.87763 1.94122 1.94530 1.85397 1.99606 1.84640 1.87091 1.90641 1.95836 1.89725 1.79548 1.97891 1.92709 1.94464 1.90521 1.92784 1.89906 1.91753 1.86768 1.82207 1.94894 1.93246 1.95340 1.93673 1.87151 1.96926 1.91049 1.91472 1.92715 1.88361 1.85495 1.85720 1.87462 1.94617 1.94419 1.95639 1.88424 1.92654 1.93224 1.90153 1.91841 1.91672 1.86741 2.11984 2.04365 2.11814 1.96664 1.91071 1.93783 1.87496 1.87900 1.89220 1.98599 1.91399 1.91803 1.89925 1.90287 1.83774 2.14735 2.14123 1.99458 1.99229 1.91626 1.90046 1.89475 1.91527 1.83858 1.97859 1.90169 1.90852 1.91771 1.91168 1.84052 1.93609 1.90701 1.91724 1.89888 1.93702 1.86598 1.91260 1.91147 1.92595 1.90793 1.93480 1.87054 3.20887 3.12287 3.15432 3.13743 -2.94061 1.36326 -0.77318 3.09016 0.80541 -1.16510 -1.05247 2.94596 0.97546 1.08823 -1.19652 3.11616 -2.82746 -0.74423 1.33709 1.41339 -2.78657 -0.70525 -0.75648 1.32675 -2.87511 0.96456 -1.13322 3.10099 2.91910 0.82131 -1.22766 -1.21119 2.97421 0.92524 0.92531 3.01058 -1.18404 -0.99015 1.09512 -3.09950 3.05546 -1.14245 0.94611 1.04685 -3.10997 -1.01640 -3.09540 -0.96904 1.12454 -0.97955 1.14681 -3.04280 -0.54558 -2.65938 1.53970 -2.75389 1.41549 -0.66861 1.41741 -0.69639 -2.78049 -0.96027 3.07290 1.04072 -3.12934 0.90383 -1.12835 1.11237 -1.13764 3.11336 3.06436 0.93617 -1.11283 -1.09631 3.05868 1.00969 0.95419 -1.17399 3.06019 0.92357 -1.22986 3.02426 -3.13694 0.99282 -1.03625 -1.08212 3.04764 1.01857 -0.39566 2.80509 -2.61625 0.58450 1.62616 -1.45628 2.47245 0.38858 -1.67249 0.42569 -1.65817 2.56393 -1.69131 2.50801 0.44693 -0.93117 1.21300 -3.04959 1.17024 -2.96878 -0.94818 -3.07352 -0.92936 1.09124 0.06758 2.10552 -2.06420 2.17843 -2.06682 0.04665 -2.01481 0.02313 2.13659 0.74868 -1.38294 2.88804 2.88501 0.75339 -1.25882 -1.34821 2.80336 0.79115 0.05346 -3.09595 3.13338 -0.01603 -2.95807 -0.82618 1.17845 0.24261 2.37450 -1.90405 -0.23047 2.91833 1.90926 -1.22512 -2.37814 0.77067 0.31947 2.46072 -1.81904 -2.82931 -0.68805 1.31537 -0.76342 1.32995 -2.91142 -2.90707 -0.81370 1.22812 1.37518 -2.81464 -0.77282 -0.82664 1.26615 -2.96191 -2.95901 -0.86621 1.18891 1.31011 -2.88028 -0.82516 1.05687 -1.03809 -3.09633 -1.04135 -3.13631 1.08864 -3.08978 1.09845 -0.95979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.003237 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.871877e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 19 20 20 21 6 44 3 6 7 13 4 8 22 5 11 23 9 12 24 10 18 9 25 26 10 27 28 29 30 31 32 14 33 34 15 16 35 36 37 15 38 39 17 19 40 41 20 42 43 21 20 45 46 47 48 49 1.4837 0.9913 1.5602 1.5753 1.5451 1.5528 1.5385 1.5531 1.1136 1.5611 1.5415 1.1115 1.559 1.5425 1.1178 1.5791 1.4802 1.554 1.1085 1.1072 1.5664 1.1038 1.1067 1.1086 1.1063 1.1048 1.1037 1.5421 1.1073 1.1098 1.3694 1.53 1.1037 1.1023 1.1023 1.5258 1.1128 1.1099 1.5278 1.5452 1.1066 1.113 1.5428 1.1096 1.1125 1.2338 1.5407 1.109 1.1072 1.1086 1.1071 1.0744 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 3 6 6 7 2 2 2 4 4 8 3 3 3 5 5 11 4 4 4 9 9 12 1 1 1 2 2 10 2 2 2 9 9 25 3 3 3 10 10 27 5 5 5 7 7 29 6 6 6 8 8 31 4 4 4 14 14 33 5 5 15 2 2 2 35 35 36 11 11 11 15 15 38 12 12 14 12 12 12 19 19 40 15 15 15 20 20 42 16 16 16 20 20 45 17 17 17 19 19 47 1 2 2 2 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 44 6 7 13 7 13 13 4 8 22 8 22 22 5 11 23 11 23 23 9 12 24 12 24 24 2 10 18 10 18 18 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 15 16 16 35 36 37 36 37 37 15 38 39 38 39 39 14 17 17 19 40 41 40 41 41 20 42 43 42 43 43 20 45 46 45 46 46 19 47 48 47 48 48 108.3066 99.9215 108.8494 113.3142 116.5617 108.0582 109.936 112.3308 104.3025 106.3833 119.5481 106.5272 106.9816 108.8787 113.3513 109.2561 109.2662 108.3996 107.5762 111.2229 111.4581 106.2162 114.3741 105.7898 107.1952 109.2169 112.2007 108.6943 102.8793 113.3906 110.4289 111.4228 109.1609 110.455 108.809 109.8662 107.0078 104.3976 111.6564 110.7376 111.9185 110.9688 107.2245 112.8384 109.4635 109.7068 110.4207 107.9104 106.2791 106.4034 107.4014 111.5221 111.3907 112.0987 107.9546 110.3799 110.7094 108.9533 109.9147 109.8223 106.9938 121.4572 117.097 121.3549 112.6888 109.4779 111.0308 107.431 107.6495 108.4077 113.7883 109.6614 109.8927 108.8205 109.0273 105.2979 123.0318 122.6853 114.2816 114.15 109.7963 108.8889 108.5584 109.7322 105.347 113.3622 108.9586 109.3504 109.8765 109.5295 105.4594 110.9254 109.2649 109.8528 108.7974 110.9844 106.912 109.5805 109.5194 110.3507 109.3135 110.8595 107.1741 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 6 18 6 18 21 18 21 49 21 12 41 12 -1 -1 -2 183.8388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9227 180.731 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 D171 D172 D173 D174 44 44 44 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 6 6 6 7 7 7 2 2 2 8 8 8 22 22 22 2 2 2 4 4 4 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 9 9 24 24 1 1 1 2 2 2 18 18 18 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 33 33 33 34 34 34 5 5 16 16 5 5 5 15 15 15 11 11 38 38 39 39 12 12 12 14 14 14 12 12 12 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 45 45 45 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 6 6 6 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 10 18 4 8 22 4 8 22 4 8 22 1 10 18 1 10 18 1 10 18 9 25 26 9 25 26 9 25 26 35 36 37 35 36 37 35 36 37 5 11 23 5 11 23 5 11 23 10 27 28 10 27 28 10 27 28 9 12 24 9 12 24 9 12 24 14 33 34 14 33 34 14 33 34 7 29 30 7 29 30 7 29 30 15 16 15 16 15 16 8 31 32 8 31 32 8 31 32 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 15 38 39 15 38 39 15 38 39 14 17 14 17 19 40 41 19 40 41 12 17 12 17 12 17 20 42 43 20 42 43 20 45 46 20 45 46 20 45 46 19 47 48 19 47 48 19 47 48 17 47 48 17 47 48 17 47 -168.5758 78.0207 -44.3965 177.0485 46.1356 -66.7639 -60.3095 168.7777 55.8781 62.3369 -68.5759 178.5245 -162.0189 -42.6667 76.609 80.9719 -159.676 -40.4003 -43.3577 75.9944 -164.7299 55.2656 -64.9323 177.6743 167.2415 47.0436 -70.3498 -69.3929 170.4092 53.0158 52.9211 172.4104 -67.9307 -56.8249 62.6644 -177.6768 174.9635 -65.5472 54.1116 59.9845 -178.1815 -58.2328 -177.3422 -55.5081 64.4406 -56.1166 65.7175 -174.3338 -31.223 -152.3269 88.2658 -157.7535 81.1426 -38.2647 81.2476 -39.8563 -159.2636 -55.0066 176.0662 59.635 -179.2895 51.7833 -64.6479 63.7487 -65.1785 178.3903 175.5612 53.6291 -63.7708 -62.8214 175.2465 57.8465 54.66 -67.2721 175.328 52.896 -70.4965 173.2472 -179.7469 56.8606 -59.3956 -62.0106 174.5969 58.3406 -22.6672 160.7551 -149.9037 33.5186 93.1651 -83.4126 141.6959 22.3095 -95.7803 24.4386 -94.9478 146.9623 -96.8762 143.7374 25.6475 -53.3412 69.5191 -174.7163 67.0638 -170.076 -54.3113 -176.0882 -53.228 62.5367 3.8222 120.5742 -118.3371 124.7519 -118.4961 2.5926 -115.5103 1.2416 122.3303 42.9136 -79.2191 165.4886 165.3134 43.1807 -72.1117 -77.2333 160.634 45.3417 3.0707 -177.3659 179.5029 -0.9337 -169.5037 -47.3565 67.507 13.9148 136.062 -109.0745 -13.2228 167.1803 109.373 -70.2239 -136.272 44.1311 18.3182 141.0008 -104.2052 -162.0833 -39.4007 75.3933 -43.753 76.1861 -166.8246 -166.5764 -46.6373 70.352 78.7771 -161.2838 -44.2945 -47.375 72.5283 -169.7208 -169.5483 -49.645 68.1059 75.0491 -165.0476 -47.2968 60.5652 -59.4639 -177.3928 -59.6524 -179.6815 62.3897 -177.0183 62.9526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,19,17,16,14,11,9,8,7,10,15,12,5,4,3,2,6,1/CRV:1.2,3.2,14.3,15.3/rA:49OCCCCCCCCCCC3CCC3CCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s3;s5s7;s6s8;s4;s5;s2;s11;s12s14;s12;s15;s6;s16;s17s19;s18;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s1;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465381 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6.976722 7.770633 3.731114 8.294346 8.582951 8.536897 10.079645 2.473122 9.969334 10.683625 3.295025 4.591780 5.983036 6.348373 4.204061 3.900283 5.007428 4.826688 5.848076 6.212566 2.848811 3.090295 6.965081 7.144025 3.857964 3.364642 4.799632 8.507668 9.152256 8.091828 8.688883 10.668557 10.385181 0.000000 9.096961 6.816150 6.598352 5.223095 4.309034 8.375789 6.167032 7.836896 4.619756 8.893741 5.550452 2.963765 6.747318 4.567744 3.163756 2.179105 2.739608 8.908962 1.109017 2.169039 9.577291 6.958315 4.985330 4.998469 6.684655 6.599971 8.321768 7.706895 4.247406 4.491054 9.293792 9.795216 6.458408 5.995074 7.385277 7.323347 5.768410 4.698900 5.153433 2.410604 3.082358 3.792317 2.663231 10.028293 0.000000 9.749249 7.498913 7.297026 6.040968 4.797791 8.985292 6.563830 8.687210 5.050551 9.674193 6.332891 3.514635 7.719089 5.481589 3.959194 2.185312 3.493644 9.252600 1.107165 2.195730 9.721375 7.407460 6.087918 5.150713 6.837310 6.972653 9.097661 8.758380 4.978198 4.557056 10.216068 10.486811 7.363006 6.488380 8.488366 8.233586 6.856892 5.906117 5.905100 2.572686 2.428252 4.345198 3.858483 10.617043 1.780480 0.000000 9.993888 7.551391 6.840787 5.506294 4.540208 8.918258 6.901334 8.077194 5.502862 9.302884 5.181069 3.156212 8.043551 4.181474 2.919643 2.773291 2.179936 9.049170 2.175452 1.108637 9.415489 6.775685 5.815910 4.594665 6.972019 7.642208 8.184495 8.206488 5.742205 5.276269 9.985087 9.954828 6.164498 5.094572 8.631360 8.811801 7.313578 4.852030 4.163803 3.820491 2.752092 2.452509 3.087049 10.794872 3.085855 2.547015 0.000000 10.854620 8.412350 7.786007 6.318700 5.518516 9.886203 7.852370 8.933807 6.347004 10.206385 6.029946 3.982419 8.600706 4.741256 3.511163 3.510059 2.189432 10.232307 2.194070 1.107064 10.744467 7.939044 6.327244 5.869403 8.132447 8.499047 9.130968 8.857421 6.281892 6.200121 10.745591 10.964502 6.903481 6.220440 9.123299 9.344596 7.714035 5.043390 4.766570 4.331044 3.909225 2.582945 2.447240 11.729494 2.533775 2.519244 1.783107 0.000000 4.461945 4.684901 4.868949 6.122257 6.103455 3.786659 4.641440 5.245285 5.886868 4.567964 6.808326 7.538170 6.096892 8.197891 8.373829 8.199389 9.807334 2.308042 9.723062 10.160511 1.074385 4.059767 6.947727 5.438132 3.755148 4.976284 5.311878 6.317138 6.793613 6.107523 5.465348 4.205765 7.056761 6.309896 6.521101 6.240682 6.864171 8.896199 8.720250 8.116070 7.839599 10.157102 10.515655 4.185920 10.229827 10.216307 9.833257 11.265825 0.000000 0.7069693 0.1706142 0.1570529 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= 257 259 259 260 260 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14979 LenP2D= 47895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.88D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -852.395962898494 -852.539733673014 -0.143770774519 -852.873381768843 -0.333648095830 -852.878161108192 -0.004779339348 -852.883473976238 -0.005312868047 -852.884601214487 -0.001127238249 -852.884734298459 -0.000133083972 -852.884742968425 -0.000008669965 -852.884967730746 -0.000224762321 -852.884973250333 -0.000005519587 -852.884970399029 0.000002851304 -852.884974122744 -0.000003723715 -852.884974201019 -0.000000078275 -852.884974201375 -0.000000000356 -852.884974201540 -0.000000000166 -852.884974201560 -0.000000000020 -852.884974201597 -0.000000000037 -852.884974202 17 8.493990491722e+02 -5.536298582565e+03 2.057183588059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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. 4.58883352e-03 5.27183685e-01 2.75445551e-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 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 0.005544810 -0.023019229 -0.026832135 -0.008997979 -0.011884141 -0.003898842 -0.005982030 0.001524607 -0.004860000 0.001596728 -0.002871624 0.009186661 0.000544147 0.000783310 -0.006549430 -0.006324909 0.009010669 0.012088186 0.000233446 -0.000013520 0.000979489 0.000059980 0.010436111 0.001255186 -0.001469619 0.000741846 -0.000177802 0.001532048 0.014760795 0.004872744 -0.000707427 -0.000522648 -0.001582039 0.004733136 -0.007221890 -0.005217194 0.004398620 0.002251985 0.002985733 0.002070392 -0.001193500 0.000890576 -0.003373139 0.008006966 0.005340211 -0.000261858 0.000545172 -0.002560187 0.000318344 -0.002033281 0.001617234 -0.019613389 0.018368770 -0.053039437 -0.000524012 -0.002328511 -0.000090708 -0.004706295 0.001175329 -0.000358909 0.013932653 -0.017660874 0.055906051 0.001509370 -0.005739215 0.005829359 -0.001613083 -0.001097078 -0.008091425 0.005497923 0.001300987 0.009494173 0.004430102 0.001394886 0.007662862 0.002586720 -0.005217214 -0.003723202 -0.001783802 0.005271006 0.003057836 -0.003886968 0.002928722 -0.005405862 -0.002728857 0.000245059 -0.007499340 -0.003805065 -0.004992522 0.002028595 0.003208399 -0.004248370 -0.006500250 0.003982991 -0.000384421 0.004454931 0.004805360 0.005788960 -0.001581564 0.001395565 -0.002000417 0.007176070 0.003831214 0.005177356 -0.001950168 0.004520170 -0.003259434 0.000610410 -0.007459096 0.000113401 0.001895507 -0.001976778 0.006074260 -0.007423255 -0.007136627 0.004931137 0.002573930 0.007201882 -0.005446193 -0.001590610 0.001901772 -0.006258152 0.007457947 -0.000643463 0.008616430 0.002138528 -0.004164797 0.003755389 -0.007949384 0.015988738 0.001915646 0.001474968 -0.000362731 0.001256149 -0.006987653 -0.003093573 -0.006872493 0.000870585 0.000725227 -0.000576473 0.007056705 -0.007763561 0.000604295 -0.000939770 0.001829323 -0.002138044 0.005904689 0.055906051 0.008963185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.898691134671 -852.898700449636 -0.000009314965 -852.898700469193 -0.000000019557 -852.898700557359 -0.000000088166 -852.898700567095 -0.000000009736 -852.898700575246 -0.000000008151 -852.898700575667 -0.000000000421 -852.898700575656 0.000000000012 -852.898700575691 -0.000000000035 -852.898700576 9 8.482370007185e+02 -5.504318071178e+03 2.041905896209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760740 -9.975813 -9.914049 -9.907895 -9.905749 -9.894117 -9.891709 -9.888193 -9.888071 -9.887358 -9.886179 -9.885503 -9.885048 -9.883937 -9.883125 -9.882417 -9.882255 -9.882101 -9.881461 -9.878867 -9.868728 -0.929704 -0.781767 -0.756776 -0.723087 -0.704406 -0.688707 -0.676104 -0.661256 -0.645262 -0.629043 -0.614561 -0.602004 -0.553860 -0.550387 -0.537486 -0.522044 -0.503850 -0.500671 -0.489346 -0.465441 -0.454768 -0.431013 -0.428805 -0.417840 -0.402183 -0.390382 -0.388616 -0.380810 -0.378612 -0.367363 -0.363248 -0.360596 -0.350110 -0.340723 -0.335867 -0.334352 -0.327127 -0.320441 -0.316175 -0.310142 -0.302619 -0.297862 -0.294168 -0.291860 -0.283601 -0.279574 -0.275429 -0.271158 -0.268760 -0.263080 -0.258942 -0.247906 -0.237763 -0.233822 -0.231362 -0.216003 -0.179647 -0.015861 0.003217 0.004521 0.053528 0.082315 0.086402 0.090928 0.093224 0.097287 0.098909 0.108366 0.111521 0.115656 0.117455 0.125260 0.126336 0.128158 0.137905 0.141466 0.143945 0.150359 0.154478 0.157941 0.161217 0.165953 0.168406 0.170242 0.173569 0.178235 0.183561 0.185876 0.191661 0.194064 0.196896 0.200548 0.205874 0.209739 0.213519 0.216244 0.219377 0.222914 0.230098 0.235535 0.236232 0.239704 0.244881 0.247951 0.250189 0.259699 0.270587 0.276785 0.285192 0.289453 0.290962 0.301199 0.302996 0.307022 0.320453 0.324898 0.326224 0.330020 0.336508 0.348320 0.354610 0.359529 0.364382 0.366932 0.375122 0.378309 0.387572 0.391950 0.398394 0.404085 0.409988 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-0.90740 -0.19793 -0.23484 -0.18103 0.41622 0.41779 -0.02739 -0.23307 0.06824 -0.05918 -0.06234 0.07795 0.03446 -0.01110 -0.00376 0.02601 0.03764 0.04035 0.09707 -0.02484 0.04353 -0.02560 0.00864 -0.03565 -0.13888 -0.05317 -0.01678 -0.08600 -0.01178 0.01761 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85935 0.94733 0.92396 0.99218 1.27296 1.16416 0.22708 0.49414 0.43536 1.17439 0.81383 0.72053 0.54389 0.82611 0.87805 0.86094 -0.07229 -0.03197 -0.06599 1.17432 0.81390 0.71550 0.62783 0.87387 0.84736 0.89835 0.05158 0.03908 0.13454 1.17430 0.81396 0.71851 0.60171 0.86454 0.86180 0.89747 0.03434 0.01683 0.12133 1.17432 0.81394 0.71776 0.62036 0.86465 0.86223 0.89069 0.02177 0.05863 0.13765 1.17450 0.81368 0.74031 0.58229 0.85379 0.86218 0.78888 0.07062 0.02862 0.04566 1.17428 0.81408 0.71787 0.68158 0.86088 0.88374 0.91920 0.10421 0.14917 0.22221 1.17429 0.81418 0.72018 0.65012 0.84219 0.89474 0.92055 0.10832 0.16944 0.26022 1.17429 0.81414 0.71899 0.65736 0.86199 0.88800 0.90497 0.10604 0.16559 0.21719 1.17433 0.81410 0.72153 0.65822 0.88478 0.82745 0.93494 0.15786 0.08272 0.24112 1.17427 0.81414 0.71899 0.66762 0.86774 0.89606 0.90019 0.08119 0.19464 0.19923 1.17440 0.81376 0.73981 0.49831 0.88206 0.90248 0.77763 -0.07086 -0.09532 0.19432 1.17421 0.81423 0.72055 0.72982 0.93071 0.92925 0.85957 0.23270 0.27219 0.15662 1.17426 0.81412 0.72076 0.66415 0.87719 0.88603 0.90957 0.11850 0.16549 0.21345 1.17440 0.81388 0.74155 0.46010 0.88519 0.90334 0.77755 -0.09918 -0.07608 0.22229 1.17425 0.81417 0.71989 0.66588 0.87585 0.89082 0.90968 0.08413 0.18298 0.21640 1.17427 0.81416 0.72126 0.65612 0.87182 0.89036 0.90990 0.10853 0.14996 0.21491 1.17457 0.81374 0.76421 0.24009 0.80053 0.79996 0.93721 0.16757 0.14304 -0.06517 1.17429 0.81424 0.72180 0.63277 0.86267 0.89189 0.90097 0.09309 0.14693 0.18512 1.17429 0.81426 0.72266 0.62791 0.89805 0.85539 0.90265 0.17886 0.05152 0.18267 1.17451 0.81404 0.74098 0.57304 0.78944 0.81565 0.95224 0.24404 0.25593 0.18918 0.51563 0.23936 0.51668 0.24338 0.51195 0.28916 0.51284 0.27094 0.51355 0.26535 0.51672 0.26531 0.51529 0.25697 0.51513 0.26931 0.51699 0.27198 0.51117 0.24836 0.51452 0.26637 0.51671 0.26593 0.51429 0.27400 0.51449 0.26155 0.50828 0.23318 0.51422 0.26676 0.51154 0.27796 0.51336 0.27761 0.51643 0.25174 0.51187 0.28039 0.51376 0.28078 0.51111 0.28214 0.48661 0.17019 0.51369 0.28829 0.51542 0.28104 0.51359 0.28764 0.51536 0.28314 0.49945 0.21423 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 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 -0.448898 0.352504 -0.176333 -0.104804 -0.162005 0.039478 -0.527198 -0.554212 -0.508561 -0.497039 -0.514055 0.183408 -0.819844 -0.543520 0.196958 -0.534044 -0.511290 0.224255 -0.423765 -0.408267 -0.549062 0.245008 0.239939 0.198892 0.216220 0.221104 0.217975 0.227748 0.215559 0.211029 0.240466 0.219112 0.217359 0.211709 0.223955 0.258542 0.219021 0.210504 0.209023 0.231839 0.207735 0.205459 0.206749 0.343202 0.198014 0.203536 0.198769 0.201504 0.286319 0.00000 5.31917943e-02 3.34306779e-01 4.00410020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1352 0.8497 1.0177 1.3327 -121.2521 -127.1183 -126.0591 2.5538 5.3940 -2.9742 3.5577 -2.3084 -1.2493 2.5538 5.3940 -2.9742 70.3572 -2.2074 31.4236 0.2631 2.7395 22.6195 16.8225 -6.4868 4.6951 -11.1590 -7054.0029 -1553.3135 -738.5426 -64.3209 100.4487 -19.8480 -4.5438 129.3375 -47.2459 -1509.4204 -1340.6247 -379.9099 -52.6647 7.0413 -37.8885 0 -852.8987006 4.775E-9 2.244E-5 2.6450661,-1.7162547,-0.9288114,1.8986859,4.0102722,-2.2112441 C01 [X(C20H28O1)] 0.0531918 0.3343068 0.40041 @ -0.000035163 0.000051131 0.000057714 -0.000047855 0.000014157 -0.000000732 -0.000020481 0.000031139 -0.000016927 0.000018697 0.000009752 -0.000011785 0.000003308 -0.000003222 0.000010134 0.000095946 -0.000143521 -0.000092120 0.000014710 -0.000007001 0.000001566 -0.000002027 -0.000000488 0.000038346 -0.000020844 -0.000018367 0.000005301 -0.000010592 0.000080374 -0.000017565 -0.000012610 0.000023206 -0.000006289 -0.000000376 -0.000028987 0.000029373 -0.000000099 0.000004049 -0.000019891 0.000021921 -0.000001691 0.000005047 0.000011283 0.000013344 -0.000002962 -0.000003309 0.000029354 -0.000003309 0.000006310 -0.000018160 0.000004326 -0.000035182 0.000018128 -0.000017380 0.000006769 -0.000002105 -0.000001711 -0.000007651 0.000016038 0.000005919 0.000010541 -0.000011902 0.000033165 0.000003653 -0.000002320 0.000008483 -0.000000071 -0.000001726 -0.000009334 -0.000007556 -0.000006513 -0.000005269 -0.000002133 0.000001546 -0.000004337 -0.000009406 0.000003155 0.000005281 0.000000710 -0.000001550 -0.000011717 -0.000004752 -0.000020406 -0.000006745 0.000002464 0.000001445 0.000006266 -0.000022469 0.000005930 -0.000004446 -0.000005236 -0.000001554 0.000004540 -0.000014092 -0.000022377 0.000003515 0.000000159 -0.000012993 0.000003335 0.000004027 -0.000003128 -0.000003753 0.000013173 -0.000008835 0.000014861 0.000004186 -0.000000902 0.000002830 0.000005498 0.000004327 0.000013065 -0.000008408 0.000001993 0.000004399 -0.000003896 0.000004478 -0.000000851 0.000018180 -0.000011725 -0.000004635 0.000006497 0.000002050 -0.000003295 -0.000000707 0.000011770 -0.000002022 -0.000001682 0.000008917 0.000002420 0.000012885 -0.000021967 -0.000018150 -0.000001116 0.000005054 0.000005609 0.000004761 0.000007529 -0.000001437 0.000000692 0.000006132 -0.000007269 0.000005380 0.000002279 0.000002868 0.000005965 -0.000005839 0.000005567 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,19,17,16,14,11,9,8,7,10,15,12,5,4,3,2,6,1/CRV:1.2,3.2,14.3,15.3/rA:49OCCCCCCCCCCC3CCC3CCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s3;s5s7;s6s8;s4;s5;s2;s11;s12s14;s12;s15;s6;s16;s17s19;s18;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s1;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000013471 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,13,18,20,19,17,16,14,11,9,8,7,10,15,12,5,4,3,2,6,1/CRV:1.2,3.2,14.3,15.3/rA:49OCCCCCCCCCCC3CCC3CCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s3;s5s7;s6s8;s4;s5;s2;s11;s12s14;s12;s15;s6;s16;s17s19;s18;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s1;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2526.inp" -scrdir="/scratch/" chk=000013471-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 000013471 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000046 0.009435 0.002725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.2764747876 266 616 266 78 78 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,19,17,16,14,11,9,8,7,10,15,12,5,4,3,2,6,1/CRV:1.2,3.2,14.3,15.3/rA:49OCCCCCCCCCCC3CCC3CCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s3;s5s7;s6s8;s4;s5;s2;s11;s12s14;s12;s15;s6;s16;s17s19;s18;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s1;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494304 0.000000 3.723060 1.560192 0.000000 5.006449 2.573932 1.538476 0.000000 5.466702 3.013712 2.521535 1.561093 0.000000 1.483657 1.575345 2.400600 3.831705 4.403997 0.000000 3.294338 1.545055 2.525673 3.015326 2.593458 2.654371 0.000000 3.748471 2.458356 1.553092 2.671270 3.985954 2.518706 3.832534 0.000000 4.713392 2.560478 2.947208 2.574778 1.558993 3.998797 1.554002 4.427861 0.000000 2.542657 2.466592 2.464830 3.892146 4.935994 1.579057 3.888979 1.566368 4.943533 0.000000 6.270540 3.960896 2.573558 1.541511 2.530082 4.965947 4.446097 3.187832 3.923909 4.670100 0.000000 6.923582 4.463432 3.902624 2.564747 1.542459 5.911393 3.985249 5.224331 2.606613 6.339372 2.920889 0.000000 2.758941 1.552792 2.600578 3.128589 3.725803 2.531684 2.536619 3.045672 3.117348 3.041486 4.538178 4.890478 0.000000 7.510653 5.102360 3.922159 2.531803 3.007030 6.305907 5.366101 4.598467 4.437041 6.084693 1.542109 2.545748 5.419056 0.000000 7.743257 5.253376 4.386681 2.888206 2.541428 6.641568 5.088727 5.437797 3.829349 6.769139 2.569848 1.369359 5.570090 1.525751 0.000000 7.683680 5.367880 5.128961 3.949831 2.621040 6.835835 4.504979 6.555265 2.992798 7.508925 4.442674 1.529968 5.737537 3.958346 2.529078 0.000000 9.220797 6.738634 5.910505 4.400394 3.969997 8.156731 6.485680 6.909068 5.108448 8.272291 3.933086 2.543377 6.943781 2.564980 1.527772 2.990639 0.000000 2.408328 2.554249 3.025589 4.452238 4.742942 1.480207 3.006754 3.335073 4.411249 2.513184 5.414106 6.281974 3.858406 6.820508 7.085403 7.113458 8.596206 0.000000 9.083678 6.746848 6.431322 5.091497 3.985966 8.257225 5.980879 7.756939 4.437730 8.823129 5.323347 2.581287 6.930075 4.416369 2.901471 1.545237 2.519310 8.613934 0.000000 9.825964 7.375991 6.741147 5.305434 4.442335 8.829280 6.804539 7.936384 5.323682 9.180377 5.080602 2.919554 7.657702 3.917216 2.565828 2.542044 1.542757 9.137780 1.540676 0.000000 3.464504 3.670443 3.954596 5.291091 5.398599 2.712412 3.801851 4.308000 5.132409 3.570269 6.095700 6.894435 5.049703 7.505982 7.722721 7.635982 9.199342 1.233762 9.160574 9.638272 0.000000 4.056909 2.157426 1.113620 2.140517 2.671091 2.616393 2.675864 2.159289 3.198807 2.843837 2.825336 4.089354 3.523557 4.242914 4.637252 5.238189 6.147287 2.641411 6.616616 6.856833 3.281173 0.000000 5.103347 2.797952 2.174916 1.111507 2.183539 4.152413 3.375753 2.972741 2.828502 4.137571 2.155576 2.834345 2.748485 2.696063 3.033249 4.130149 4.413326 5.060023 5.094071 5.403700 6.037650 3.067084 0.000000 5.657083 3.344149 2.704318 2.158954 1.117792 4.470498 2.800867 4.167307 2.151344 5.046001 2.757791 2.155934 4.407264 3.434567 3.055775 3.043946 4.418871 4.455818 4.455500 4.762925 4.879571 2.372020 3.077999 0.000000 3.616695 2.177249 2.790861 3.436035 2.884991 2.810801 1.108550 4.092724 2.180515 4.084797 4.654350 4.305314 3.491032 5.680644 5.415778 4.786948 6.813919 2.579407 6.323939 7.050683 3.060190 2.473419 4.070411 2.639806 0.000000 3.126689 2.192855 3.500188 4.013626 3.544241 3.004855 1.107156 4.639643 2.193186 4.416320 5.494544 4.792166 2.728302 6.339647 5.962413 5.070788 7.285504 3.397384 6.496903 7.492963 4.164030 3.710019 4.188633 3.813615 1.781200 0.000000 4.624306 3.404199 2.212670 3.132857 4.446109 3.314988 4.629264 1.103844 5.146495 2.227739 3.140252 5.587464 4.136979 4.610588 5.631629 6.991945 7.055599 3.771733 8.152336 8.142147 4.513756 2.394521 3.618095 4.432149 4.692761 5.521300 0.000000 4.216853 2.948342 2.203165 2.827893 4.301928 3.242018 4.370812 1.106651 4.758484 2.217843 3.271449 5.344216 2.976055 4.457916 5.396746 6.711052 6.784440 4.301087 7.770617 7.928925 5.349390 3.069371 2.727071 4.717706 4.845078 5.103554 1.779495 0.000000 4.912345 2.894504 3.441236 2.900368 2.193464 4.415332 2.201403 4.754610 1.108623 5.273597 4.288369 2.835466 2.857469 4.586107 3.938874 3.115471 5.094190 5.106861 4.334078 5.351417 5.964242 3.972287 2.710261 3.077733 3.100036 2.497428 5.588691 4.846215 0.000000 5.420468 3.498095 3.918125 3.528229 2.194888 4.793612 2.167080 5.437215 1.106302 5.880912 4.717218 2.857709 4.110501 5.082810 4.212485 2.693174 5.308189 4.967796 4.164804 5.201317 5.495871 3.954537 3.853202 2.462989 2.447510 2.517213 6.091812 5.837345 1.772160 0.000000 2.533783 2.976475 3.231677 4.492806 5.607275 2.181155 4.462545 2.221799 5.488473 1.104791 5.322855 6.942286 2.992922 6.627497 7.334902 8.094205 8.800061 3.358529 9.345193 9.758656 4.456175 3.825037 4.478435 5.881399 4.848236 4.814547 2.963605 2.365449 5.617673 6.470704 0.000000 3.114519 3.392526 3.221112 4.682805 5.696972 2.233929 4.671392 2.229923 5.794337 1.103739 5.249314 7.115931 4.126648 6.738775 7.505509 8.305923 9.009270 2.581405 9.647647 9.922877 3.345731 3.282427 5.067794 5.629023 4.645578 5.205995 2.394096 2.982798 6.240526 6.662481 1.786224 0.000000 6.317885 4.247702 2.792662 2.193066 3.504304 5.023287 5.052724 2.816373 4.754247 4.379510 1.107283 3.974647 4.695753 2.183445 3.502803 5.503957 4.741406 5.575564 6.324162 6.019816 6.309070 3.161184 2.548452 3.738983 5.293880 6.071293 2.576719 2.719851 5.036789 5.644589 4.938469 4.880035 0.000000 6.530883 4.289123 2.845213 2.172357 2.732980 5.126279 4.604420 3.536944 4.182887 4.910657 1.109773 3.195525 5.171665 2.184119 2.969073 4.607412 4.261994 5.265762 5.568688 5.232979 5.738248 2.643992 3.073812 2.492452 4.545119 5.704034 3.263534 3.909838 4.784690 4.817392 5.729732 5.311174 1.782125 0.000000 2.995546 2.225181 2.840726 3.441345 4.400257 2.774233 3.517086 2.703005 4.074695 2.698394 4.622883 5.504497 1.103698 5.547068 5.962526 6.513618 7.322576 4.222597 7.622110 8.210310 5.450917 3.856512 2.948716 5.073670 4.366432 3.782809 3.783151 2.337093 3.805013 5.120175 2.352000 3.784793 4.518745 5.342883 0.000000 2.403484 2.183542 3.539159 4.155179 4.529968 2.774089 2.815800 3.945741 3.599461 3.561565 5.607505 5.689040 1.102348 6.463088 6.490763 6.336699 7.824551 4.051817 7.540566 8.416744 5.211062 4.326836 3.792955 5.165592 3.763623 2.557293 5.040259 3.931210 3.266579 4.424943 3.356538 4.575679 5.791104 6.190172 1.778268 0.000000 3.815615 2.203367 2.930429 2.880030 3.316411 3.509838 2.746417 3.612795 2.736812 3.970788 4.292861 4.212313 1.102325 4.883294 4.868337 4.986324 6.137829 4.719117 6.051529 6.824913 5.854252 3.894300 2.234228 4.208845 3.803249 2.979634 4.639971 3.381332 2.158034 3.727709 3.962635 5.061564 4.582944 5.046357 1.780736 1.788217 0.000000 7.686747 5.373194 4.301449 2.939141 3.653821 6.593122 5.805909 4.757154 4.892524 6.245662 2.184293 3.186334 5.382409 1.112781 2.159087 4.519916 2.893328 7.311743 4.803117 4.365843 8.120730 4.850390 2.677309 4.292067 6.286988 6.699378 4.861639 4.354043 4.805795 5.636573 6.616057 6.974365 2.419063 3.083743 5.363538 6.425180 4.764123 0.000000 8.419976 6.043279 4.741739 3.483107 3.897032 7.141230 6.302951 5.292598 5.400352 6.818801 2.185103 3.331351 6.458732 1.109879 2.159607 4.616056 2.696708 7.534116 4.893361 4.057933 8.113989 4.900826 3.763546 4.097639 6.494690 7.315513 5.093743 5.196019 5.634265 5.959746 7.413194 7.353783 2.604113 2.432999 6.536381 7.516804 5.973923 1.766868 0.000000 7.214415 5.065533 5.152026 4.135571 2.798335 6.554200 4.071768 6.601127 2.564674 7.379896 4.956757 2.170726 5.282219 4.642562 3.324907 1.106565 3.889838 6.915281 2.168104 3.478394 7.502223 5.362697 4.168837 3.374707 4.497758 4.426698 7.190373 6.736549 2.463685 2.142103 7.879013 8.243026 5.966180 5.225620 6.154782 5.723937 4.501851 5.067521 5.444909 0.000000 7.908514 5.665515 5.411567 4.408544 2.934440 7.012730 4.635690 6.899529 3.283213 7.781564 4.835681 2.163784 6.280086 4.520569 3.171067 1.112953 3.620577 7.058110 2.188082 2.947649 7.407045 5.292619 4.818855 2.947966 4.665671 5.210188 7.253912 7.215560 3.703111 2.716788 8.475515 8.480793 5.937895 4.746237 7.110621 6.840008 5.666944 5.260559 5.040369 1.764950 0.000000 9.852420 7.366358 6.353101 4.892074 4.635203 8.690742 7.216927 7.222008 5.934679 8.665456 4.082685 3.348817 7.665700 2.666202 2.160285 3.927143 1.109610 9.059569 3.480085 2.185265 9.600426 6.501991 5.012926 4.915877 7.450418 8.095801 7.203287 7.111564 6.024988 6.165218 9.237260 9.311536 4.771876 4.271709 7.954881 8.609393 6.936088 3.053708 2.324565 4.901109 4.375964 0.000000 9.485317 7.056367 6.312640 4.774195 4.528390 8.515281 6.911757 7.200120 5.524124 8.565248 4.394103 3.157805 7.018958 2.944390 2.167516 3.564432 1.112513 9.119087 2.886321 2.182957 9.830283 6.719086 4.525183 5.168876 7.388224 7.639354 7.424339 6.909051 5.290995 5.812127 8.967430 9.372346 5.057276 4.940320 7.319105 7.879119 6.122037 2.840182 3.179897 4.258443 4.388745 1.768339 0.000000 0.991259 3.345941 4.416687 5.804380 6.276795 2.026752 4.082520 4.274427 5.567942 2.858669 6.976722 7.770633 3.731114 8.294346 8.582951 8.536898 10.079645 2.473123 9.969335 10.683625 3.295025 4.591780 5.983036 6.348373 4.204061 3.900283 5.007427 4.826688 5.848076 6.212566 2.848811 3.090294 6.965080 7.144024 3.857964 3.364642 4.799632 8.507668 9.152256 8.091829 8.688883 10.668557 10.385181 0.000000 9.096960 6.816149 6.598352 5.223095 4.309033 8.375789 6.167032 7.836895 4.619755 8.893741 5.550452 2.963765 6.747318 4.567743 3.163755 2.179104 2.739607 8.908961 1.109017 2.169038 9.577290 6.958315 4.985330 4.998468 6.684654 6.599971 8.321767 7.706895 4.247406 4.491053 9.293792 9.795215 6.458409 5.995074 7.385277 7.323347 5.768410 4.698900 5.153433 2.410603 3.082358 3.792317 2.663230 10.028293 0.000000 9.749250 7.498913 7.297026 6.040969 4.797791 8.985293 6.563831 8.687210 5.050551 9.674193 6.332891 3.514636 7.719090 5.481589 3.959194 2.185312 3.493644 9.252600 1.107165 2.195730 9.721375 7.407460 6.087918 5.150713 6.837310 6.972653 9.097661 8.758380 4.978198 4.557056 10.216069 10.486811 7.363007 6.488380 8.488366 8.233586 6.856892 5.906118 5.905100 2.572686 2.428252 4.345199 3.858483 10.617043 1.780480 0.000000 9.993888 7.551390 6.840787 5.506294 4.540208 8.918258 6.901335 8.077194 5.502862 9.302884 5.181069 3.156212 8.043551 4.181474 2.919643 2.773291 2.179935 9.049170 2.175452 1.108636 9.415489 6.775685 5.815909 4.594666 6.972019 7.642209 8.184496 8.206488 5.742205 5.276268 9.985087 9.954828 6.164498 5.094572 8.631360 8.811801 7.313578 4.852030 4.163803 3.820491 2.752093 2.452509 3.087049 10.794873 3.085854 2.547015 0.000000 10.854621 8.412350 7.786008 6.318701 5.518516 9.886204 7.852371 8.933807 6.347005 10.206386 6.029947 3.982419 8.600707 4.741256 3.511163 3.510059 2.189432 10.232308 2.194070 1.107065 10.744467 7.939044 6.327244 5.869403 8.132447 8.499048 9.130968 8.857421 6.281892 6.200121 10.745592 10.964502 6.903482 6.220440 9.123299 9.344596 7.714035 5.043390 4.766570 4.331043 3.909225 2.582946 2.447240 11.729494 2.533775 2.519244 1.783107 0.000000 4.461945 4.684901 4.868949 6.122257 6.103456 3.786659 4.641439 5.245285 5.886868 4.567965 6.808326 7.538169 6.096892 8.197891 8.373829 8.199389 9.807334 2.308042 9.723062 10.160511 1.074386 4.059767 6.947727 5.438132 3.755148 4.976284 5.311878 6.317138 6.793614 6.107522 5.465348 4.205766 7.056761 6.309896 6.521100 6.240682 6.864171 8.896200 8.720250 8.116070 7.839599 10.157102 10.515655 4.185920 10.229826 10.216308 9.833257 11.265825 0.000000 C20H28O 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 0 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,19,17,16,14,11,9,8,7,10,15,12,5,4,3,2,6,1/CRV:1.2,3.2,14.3,15.3/rA:49OCCCCCCCCCCC3CCC3CCC2CCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2;s3;s5s7;s6s8;s4;s5;s2;s11;s12s14;s12;s15;s6;s16;s17s19;s18;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s1;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7069692 0.1706142 0.1570529 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= 16653 NPrTT= 83146 LenC2= 14979 LenP2D= 47895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.88D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 258 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -852.443614873816 -852.570225602050 -0.126610728234 -852.883810240346 -0.313584638296 -852.890564958894 -0.006754718548 -852.897207505075 -0.006642546181 -852.898229325874 -0.001021820799 -852.898445009095 -0.000215683220 -852.898456576166 -0.000011567071 -852.898699079022 -0.000242502856 -852.898703510880 -0.000004431859 -852.898700384448 0.000003126432 -852.898705149254 -0.000004764806 -852.898705220599 -0.000000071344 -852.898705221551 -0.000000000952 -852.898705221907 -0.000000000356 -852.898705221856 0.000000000050 -852.898705221888 -0.000000000032 -852.898705222 17 8.482370206640e+02 -5.504318145279e+03 2.041905944606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 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= 810000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.23D+02 5.82D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 6.89D+01 1.56D+00. 147 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.97D-01 5.57D-02. 147 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.42D-05 5.89D-04. 67 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 7.03D-09 5.90D-06. 4 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.39D-13 4.42D-08. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.02D-15 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 661 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.905 -6.736 194.328 9.817 -5.974 177.400 328.439 -27.103 340.153 20.903 -19.418 352.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9120.600S 2017-04-20T22:18:41.000+02:00 -18.76074 -9.97582 -9.91405 -9.90789 -9.90575 -9.89412 -9.89171 -9.88819 -9.88807 -9.88736 -9.88617 -9.88550 -9.88505 -9.88393 -9.88313 -9.88242 -9.88225 -9.88210 -9.88146 -9.87887 -9.86873 -0.92970 -0.78177 -0.75678 -0.72309 -0.70441 -0.68871 -0.67610 -0.66126 -0.64526 -0.62904 -0.61456 -0.60200 -0.55386 -0.55039 -0.53749 -0.52204 -0.50385 -0.50067 -0.48935 -0.46544 -0.45477 -0.43101 -0.42881 -0.41784 -0.40218 -0.39038 -0.38862 -0.38081 -0.37861 -0.36736 -0.36325 -0.36060 -0.35011 -0.34072 -0.33587 -0.33435 -0.32713 -0.32044 -0.31618 -0.31014 -0.30262 -0.29786 -0.29417 -0.29186 -0.28360 -0.27957 -0.27543 -0.27116 -0.26876 -0.26308 -0.25894 -0.24791 -0.23776 -0.23382 -0.23136 -0.21601 -0.17964 -0.01586 0.00322 0.00452 0.05353 0.08232 0.08640 0.09093 0.09322 0.09729 0.09891 0.10836 0.11152 0.11565 0.11745 0.12526 0.12634 0.12816 0.13790 0.14147 0.14394 0.15036 0.15448 0.15794 0.16122 0.16595 0.16841 0.17024 0.17357 0.17824 0.18356 0.18588 0.19166 0.19406 0.19690 0.20055 0.20588 0.20974 0.21352 0.21624 0.21938 0.22292 0.23010 0.23554 0.23624 0.23970 0.24488 0.24795 0.25019 0.25970 0.27059 0.27679 0.28519 0.28945 0.29097 0.30120 0.30299 0.30703 0.32045 0.32490 0.32623 0.33003 0.33651 0.34832 0.35461 0.35952 0.36438 0.36693 0.37512 0.37832 0.38758 0.39195 0.39840 0.40409 0.40999 0.41505 0.42280 0.42760 0.43190 0.43799 0.45193 0.45754 0.47007 0.47896 0.48319 0.48822 0.49555 0.50271 0.50961 0.51576 0.51842 0.53150 0.53737 0.55178 0.55811 0.56033 0.57110 0.58231 0.58892 0.59943 0.60975 0.61423 0.62746 0.64581 0.66032 0.66974 0.68092 0.69167 0.71882 0.72481 0.76768 0.79217 0.79923 0.81312 0.82976 0.84809 0.86702 0.87965 0.88501 0.90775 0.92588 0.92960 0.94681 0.95087 0.95766 0.96479 0.97320 0.98732 0.99620 1.00162 1.01285 1.02750 1.05070 1.05613 1.07686 1.09291 1.09495 1.10967 1.11763 1.12730 1.14091 1.14855 1.15210 1.16208 1.16415 1.17369 1.19510 1.20941 1.21427 1.22263 1.25103 1.25307 1.27214 1.28116 1.29469 1.29901 1.33271 1.34664 1.37964 1.38763 1.42853 1.43587 1.47923 1.50143 1.57463 1.65230 1.67372 1.83209 22.39129 22.45582 22.55498 22.58548 22.60880 22.61803 22.63160 22.65132 22.66097 22.66989 22.68567 22.69874 22.70211 22.71015 22.72583 22.74832 22.76356 22.76578 22.78186 22.82983 41.58675 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 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 -0.448862 0.352402 -0.176389 -0.104688 -0.162053 0.039325 -0.527093 -0.554171 -0.508569 -0.497000 -0.514096 0.183485 -0.819735 -0.543487 0.196882 -0.534044 -0.511284 0.224305 -0.423777 -0.408224 -0.549072 0.245006 0.239909 0.198888 0.216202 0.221093 0.217970 0.227748 0.215551 0.211024 0.240475 0.219116 0.217368 0.211720 0.223944 0.258526 0.218995 0.210497 0.209010 0.231835 0.207738 0.205454 0.206737 0.343201 0.198016 0.203540 0.198759 0.201497 0.286324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.105661 0.352402 0.068617 0.135221 0.036835 0.039325 -0.089798 -0.108453 -0.081994 -0.037409 -0.085008 0.183485 -0.118270 -0.123980 0.196882 -0.094471 -0.099092 0.224305 -0.022221 -0.007967 -0.262747 0.00000 5.02523336e-02 3.46451236e-01 3.90353259e-01 2.42905292e+02 -6.73577419e+00 1.94328366e+02 9.81736962e+00 -5.97418805e+00 1.77399534e+02 -8.0730 -1.4899 -0.0008 -0.0006 0.0007 4.4535 35.4812 53.2092 86.0935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4579 53.2087 86.0824 94.5203 111.7586 122.9165 138.0800 163.0367 183.9824 201.8431 221.3425 237.5570 241.3732 264.5664 273.9326 288.3595 295.8028 313.8852 356.9384 360.1869 377.3089 395.9138 413.2743 419.9483 436.0090 458.8366 478.3063 485.9810 503.1260 538.9153 545.5967 576.2727 592.9070 615.9015 622.9248 649.0136 656.8167 698.7086 726.2901 778.4453 812.4125 820.2019 833.9025 847.4711 850.9129 868.9926 882.0822 897.2170 922.2699 936.0674 959.2357 963.3291 971.2139 975.5337 993.5391 1007.7213 1015.1466 1034.0793 1041.9656 1054.1679 1072.3934 1081.9333 1086.1863 1104.0343 1110.3448 1115.9748 1129.3768 1135.6799 1146.7331 1151.6392 1169.0337 1174.4695 1177.6512 1190.8013 1200.1560 1218.1157 1224.7048 1230.5183 1242.9973 1245.2263 1252.9517 1255.6318 1269.6685 1287.4083 1293.8156 1296.3091 1317.3656 1318.8876 1327.9056 1331.0528 1333.0064 1336.2697 1338.8778 1342.3385 1351.2715 1356.3813 1363.1397 1378.1340 1394.8838 1452.9650 1456.1504 1459.8136 1463.0358 1465.9708 1467.4937 1470.3422 1473.2326 1474.8123 1478.2387 1489.3978 1491.9382 1677.3729 2117.5596 2884.5590 2930.1067 2930.4068 2933.2240 2937.7009 2956.6055 2966.6537 2971.1454 2972.3404 2974.3541 2978.0399 2985.7098 2993.4283 2994.7835 3002.8581 3011.7245 3017.6017 3028.7660 3030.9881 3032.1174 3041.2109 3042.1911 3054.9414 3083.1088 3091.9935 3103.9883 3425.8057 3557.4425 3.6801 3.6110 2.8746 3.1335 2.2990 3.0913 3.4596 1.4926 2.7202 1.8821 2.3233 3.1663 3.5606 1.1999 2.2012 1.7599 2.7121 2.9165 2.4623 2.5263 3.3202 3.5874 3.7902 3.2959 3.4190 3.5072 4.0464 2.8330 3.5427 2.6876 2.5610 3.1092 4.6141 2.5549 1.5415 2.5780 1.2568 2.7882 3.1622 1.6931 1.6446 1.8848 1.8197 1.9458 1.9758 2.4176 2.3740 1.5416 2.1476 1.7016 2.5444 2.4255 1.7901 3.3480 2.1871 2.0901 2.2262 2.9800 2.2479 2.0982 1.7705 2.2668 1.9019 1.6229 2.0867 2.1141 2.2268 2.0531 1.7178 1.4862 1.5643 1.6575 2.2896 1.5280 1.8751 1.4198 1.5059 1.4425 1.3687 1.3213 1.5505 1.3982 1.1838 1.3812 1.3483 1.3896 1.4735 1.4340 1.5886 1.4437 1.4484 1.3829 1.4865 1.4878 1.5018 1.6393 1.7301 1.5289 1.1930 1.0806 1.1008 1.0690 1.0815 1.0789 1.0842 1.0928 1.0786 1.0949 1.0786 1.0758 1.0647 7.1649 6.0723 1.0790 1.0776 1.0654 1.0685 1.0643 1.0743 1.0761 1.0619 1.0687 1.0598 1.0637 1.0870 1.0877 1.0621 1.0369 1.0889 1.0614 1.1008 1.0987 1.0968 1.1040 1.1021 1.1017 1.1042 1.0982 1.0990 1.1576 1.0661 0.0027 0.0060 0.0126 0.0165 0.0169 0.0275 0.0389 0.0234 0.0543 0.0452 0.0671 0.1053 0.1222 0.0495 0.0973 0.0862 0.1398 0.1693 0.1848 0.1931 0.2785 0.3313 0.3814 0.3425 0.3829 0.4350 0.5454 0.3942 0.5284 0.4599 0.4492 0.6084 0.9557 0.5710 0.3524 0.6398 0.3194 0.8020 0.9828 0.6045 0.6395 0.7471 0.7456 0.8234 0.8429 1.0757 1.0883 0.7312 1.0763 0.8784 1.3794 1.3262 0.9948 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