Gaussian 09 GINC-KIMIK2159 CBGUSER 000160154 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:19,11,23,24,10,20,21,15,7,9,12,14,17,13,18,16,8,6,22,5,3,4,1,2/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:46OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s17;s18;s1s2s16;s20;s21s23;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2014.inp" -scrdir="/scratch/" chk=000160154.chk nprocshared=12 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 000160154 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 23 23 24 22 46 22 6 9 12 8 16 18 6 7 11 14 8 25 10 26 27 13 10 28 29 30 31 19 32 33 15 34 35 15 17 16 36 37 38 22 18 20 21 39 40 41 23 42 24 43 24 44 45 1.3488 0.981 1.2166 1.4851 1.4673 1.4872 1.3734 1.4034 1.4003 1.5605 1.546 1.5442 1.5343 1.4957 1.0952 1.5256 1.0977 1.0989 1.3671 1.5263 1.0967 1.0968 1.0966 1.096 1.5103 1.0979 1.0956 1.554 1.0987 1.0971 1.4891 1.4146 1.3512 1.0892 1.0956 1.0965 1.4668 1.4118 1.4111 1.4068 1.0931 1.0938 1.097 1.3954 1.0868 1.3991 1.0845 1.3883 1.0864 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 6 6 9 8 8 16 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 10 10 26 4 4 6 3 3 3 10 10 28 7 7 7 9 9 30 5 5 5 19 19 32 3 3 3 15 15 34 8 8 15 5 5 16 12 12 12 13 13 37 4 4 14 13 13 18 4 4 17 11 11 11 39 39 40 17 17 23 18 18 24 1 1 2 20 20 24 21 21 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 9 12 12 16 18 18 7 11 14 11 14 14 5 8 25 8 25 25 10 26 27 26 27 27 6 13 13 10 28 29 28 29 29 9 30 31 30 31 31 19 32 33 32 33 33 15 34 35 34 35 35 15 17 17 16 36 36 13 37 38 37 38 38 14 22 22 18 20 20 17 21 21 39 40 41 40 41 41 23 42 42 24 43 43 2 16 16 24 44 44 23 45 45 112.0781 113.3899 110.8688 111.4989 120.5838 106.807 132.5829 110.9313 108.8638 110.8244 109.8375 107.9593 108.385 115.6092 110.8555 105.5809 111.3922 109.643 102.8063 112.2084 110.6441 110.1993 109.3228 108.1774 106.0734 122.7862 111.4097 125.7574 111.7124 111.8164 109.3125 108.8271 108.0957 106.8947 111.0929 109.1947 110.6216 109.2555 110.1663 106.3842 110.7836 109.9561 111.7967 108.9791 108.7661 106.4275 115.6656 107.5125 110.0711 108.4141 109.4322 105.199 120.9959 106.5226 132.4612 123.1197 116.8908 119.9322 111.0775 109.4241 109.4791 110.4129 108.7989 107.574 120.3979 125.6968 113.9048 107.4424 133.0784 119.4699 107.8022 131.8902 120.2558 114.5066 112.5803 108.6612 108.9667 106.3588 105.1651 119.7839 120.4918 119.7233 119.0522 121.4926 119.4521 126.0384 109.524 124.4376 120.349 119.7245 119.9231 121.0584 119.333 119.6085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 16 16 18 18 8 8 18 18 8 8 16 16 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 11 11 3 3 5 5 25 25 5 5 5 26 26 26 27 27 27 4 4 6 6 3 3 3 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 8 8 8 17 17 17 8 8 15 15 5 5 36 36 4 4 14 14 13 13 20 20 13 13 18 18 4 4 17 17 17 17 42 42 18 18 43 43 20 20 44 44 1 1 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 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 22 22 22 22 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 2 16 5 8 25 5 8 25 10 28 29 10 28 29 15 34 35 15 34 35 6 13 6 13 14 22 14 22 17 21 17 21 3 8 25 3 8 25 3 8 25 10 26 27 10 26 27 10 26 27 19 32 33 19 32 33 19 32 33 16 36 16 36 16 36 4 13 4 13 4 13 9 30 31 9 30 31 9 30 31 15 17 15 17 7 30 31 7 30 31 7 30 31 39 40 41 39 40 41 39 40 41 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 18 20 18 20 4 22 4 22 1 2 1 2 4 21 4 21 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 21 45 21 45 0.0551 -179.9616 -48.6392 79.3455 -170.0155 -174.9545 -46.9698 63.6692 54.6883 -67.5578 174.2792 -179.3308 58.4232 -59.7399 58.085 -63.1881 -177.266 -69.2731 169.4539 55.3759 5.0253 -177.3288 -176.6164 1.0295 11.1603 -168.5409 -166.7051 13.5938 -0.297 -177.6105 177.7834 0.4699 44.2388 -83.4791 163.4051 -76.7344 155.5477 42.432 164.1515 36.4336 -76.6822 -47.2263 -169.6205 73.3873 73.1706 -49.2236 -166.2158 -168.8336 68.7721 -48.2201 -59.2801 -179.8037 62.2113 179.0784 58.5548 -59.4302 61.3469 -59.1767 -177.1616 -24.94 157.8181 96.7335 -80.5084 -144.3422 38.4159 -159.7752 22.9257 -29.5345 153.1665 87.8067 -89.4924 54.9755 175.543 -67.7048 178.1162 -61.3163 55.436 -66.8003 53.7672 170.5195 177.224 -1.332 -5.2148 176.2291 -58.2381 -178.7697 64.7047 65.7068 -54.8248 -171.3505 -178.5441 60.9243 -55.6013 -45.7001 79.4996 -164.4293 75.4026 -159.3978 -43.3266 -168.9582 -43.7586 72.3126 -38.6724 -160.8306 81.5028 82.1148 -40.0435 -157.7101 -163.6513 74.1905 -43.4761 11.853 133.435 -108.7248 -170.0235 -48.4416 69.3986 1.0968 179.9421 -177.2254 1.62 0.4588 -179.8067 177.6203 -2.6452 89.7337 -90.2828 -89.9843 89.9992 -0.4954 177.1895 -179.5267 -1.8418 -178.23 1.4086 0.5047 -179.8567 179.0167 -1.6206 1.9782 -178.6591 0.6811 -179.983 -178.9603 0.3756 -0.7908 179.328 179.8333 -0.0479 -0.541 179.3398 -179.8756 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 16049 LenP2D= 51476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.52D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00420 0.00467 0.00582 0.00637 0.00781 0.00982 0.01285 0.01368 0.01551 0.01681 0.01733 0.01938 0.01975 0.02010 0.02036 0.02050 0.02115 0.02164 0.02168 0.02202 0.02271 0.02498 0.02635 0.02790 0.03325 0.03575 0.03684 0.04117 0.04529 0.04641 0.04785 0.04861 0.04956 0.05182 0.05373 0.05472 0.05659 0.05745 0.05942 0.05967 0.06011 0.06222 0.06586 0.07202 0.07756 0.07878 0.08172 0.08632 0.08872 0.09018 0.09172 0.09386 0.09696 0.10414 0.11851 0.12404 0.12505 0.13307 0.14401 0.14526 0.15880 0.15912 0.15998 0.16000 0.16006 0.16092 0.16154 0.16265 0.17242 0.18624 0.20685 0.21927 0.22265 0.22394 0.23372 0.23798 0.24223 0.24770 0.24963 0.25075 0.25987 0.26434 0.26933 0.27466 0.28224 0.28882 0.29061 0.29784 0.30700 0.31261 0.32139 0.32495 0.33456 0.33794 0.33840 0.33902 0.33924 0.33951 0.34024 0.34054 0.34065 0.34080 0.34138 0.34156 0.34199 0.34276 0.34341 0.34456 0.34525 0.34802 0.34974 0.35157 0.35201 0.35248 0.35930 0.36784 0.37027 0.41092 0.41210 0.42921 0.43887 0.44876 0.45231 0.46089 0.47235 0.47687 0.51114 0.51968 0.52593 0.54043 0.91519 RFO step: Lambda=-9.54741986D-08. 1 2 0.00075362 0.00000026 0.00000021 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 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0.00003 0.00003 0.00000 0.00010 -0.00023 -0.00013 -0.00015 -0.00025 -0.00016 -0.00025 2.64764 1.88189 2.37191 2.83225 2.81366 2.82175 2.67185 2.68413 2.69033 2.96475 2.97094 2.95204 2.87224 2.85065 2.09701 2.91635 2.09063 2.09369 2.61287 2.90569 2.11175 2.09116 2.09132 2.08853 2.91919 2.09641 2.08780 2.96952 2.09150 2.08967 2.85371 2.74653 2.59787 2.06992 2.09400 2.09665 2.81509 2.73131 2.67701 2.66482 2.08894 2.08809 2.08873 2.66309 2.07082 2.66836 2.06167 2.68858 2.07052 2.07080 1.89505 1.99709 1.90978 1.95171 2.06463 1.87925 2.33223 1.91397 1.93647 1.89987 1.91466 1.87603 1.92179 1.99131 1.90263 1.84991 1.94489 1.86853 1.90224 1.95079 1.89958 1.90423 1.93995 1.90063 1.86649 2.14838 1.93516 2.19889 1.93830 1.96176 1.86985 1.88798 1.92992 1.87536 1.91342 1.91395 1.93707 1.90688 1.91778 1.87419 2.01959 1.87829 1.89386 1.90195 1.89757 1.86687 1.99967 1.87328 1.89052 1.90198 1.91658 1.87779 2.11569 1.86218 2.30404 2.17665 2.06819 2.03834 1.91179 1.89954 1.92871 1.94477 1.92595 1.85239 2.09058 2.14643 2.03935 1.87983 2.31465 2.08822 1.86690 2.29990 2.11541 1.95378 1.95423 1.92270 1.88135 1.87932 1.86879 2.07847 2.09946 2.10518 2.05918 2.12651 2.09748 2.12393 1.97277 2.18407 2.10442 2.09383 2.08490 2.12025 2.07814 2.08480 0.00511 3.07570 -0.87598 1.31046 -2.92754 -3.08164 -0.89520 1.14999 0.96359 -1.15425 3.07282 -3.13586 1.02948 -1.02663 1.13205 -0.98236 -3.00518 -1.09922 3.06955 1.04673 0.01706 -3.08482 3.04831 -0.05358 0.25531 -2.75700 -2.74082 0.53006 0.04360 -3.04962 3.05083 -0.04239 0.82387 -1.34004 2.86469 -1.29396 2.82532 0.74685 2.87180 0.70790 -1.37057 -0.90656 -3.05588 1.19644 1.22435 -0.92498 -2.95584 -2.96935 1.16450 -0.86636 -1.12082 3.03112 1.01678 3.04494 0.91370 -1.10064 0.98367 -1.14757 3.12127 -0.52542 2.61999 1.54647 -1.59130 -2.65178 0.49363 -2.73429 0.36146 -0.52107 2.57467 1.53720 -1.65024 1.01754 3.11108 -1.10424 -3.13939 -1.04585 1.02201 -1.08755 1.00599 3.07385 3.13396 0.04056 0.03348 -3.05992 -1.02319 -3.12105 1.11013 1.13736 -0.96049 -3.01250 -3.09662 1.08870 -0.96330 -0.96774 1.14730 -3.05830 1.15086 -3.01729 -0.93970 -3.10337 -0.98833 1.08926 -0.69863 -2.82876 1.42684 1.39993 -0.73020 -2.75778 -2.83047 1.32258 -0.70500 0.11888 2.22169 -2.00826 -3.08486 -0.98204 1.07120 -0.01230 3.09463 -3.09841 0.00851 0.03114 3.05121 -3.11421 -0.09413 0.42929 -2.78619 -2.58655 0.48116 -0.01960 3.07983 -3.13183 -0.03241 -3.08494 0.04367 0.01864 -3.13592 3.10918 -0.03766 0.02169 -3.12516 0.00450 3.13712 -3.12408 0.00855 0.00196 -3.14113 -3.13448 0.00562 -0.01529 3.12781 3.13523 -0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000013 0.003965 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.642995e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 21 23 23 24 22 46 22 6 9 12 8 16 18 6 7 11 14 8 25 10 26 27 13 10 28 29 30 31 19 32 33 15 34 35 15 17 16 36 37 38 22 18 20 21 39 40 41 23 42 24 43 24 44 45 1.401 0.9959 1.2553 1.4987 1.4889 1.4932 1.414 1.4204 1.4237 1.5689 1.5722 1.5621 1.5198 1.5085 1.1097 1.5433 1.1063 1.1079 1.3826 1.5376 1.1175 1.1066 1.1067 1.1052 1.5447 1.1094 1.1048 1.5714 1.1068 1.1058 1.5101 1.4534 1.3748 1.0953 1.1081 1.1095 1.4896 1.4453 1.4166 1.4102 1.1054 1.105 1.1053 1.4092 1.0958 1.412 1.091 1.4227 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 6 6 9 8 8 16 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 10 10 26 4 4 6 3 3 3 10 10 28 7 7 7 9 9 30 5 5 5 19 19 32 3 3 3 15 15 34 8 8 15 5 5 16 12 12 12 13 13 37 4 4 14 13 13 18 4 4 17 11 11 11 39 39 40 17 17 23 18 18 24 1 1 2 20 20 24 21 21 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 9 12 12 16 18 18 7 11 14 11 14 14 5 8 25 8 25 25 10 26 27 26 27 27 6 13 13 10 28 29 28 29 29 9 30 31 30 31 31 19 32 33 32 33 33 15 34 35 34 35 35 15 17 17 16 36 36 13 37 38 37 38 38 14 22 22 18 20 20 17 21 21 39 40 41 40 41 41 23 42 42 24 43 43 2 16 16 24 44 44 23 45 45 108.5741 114.4326 109.4272 111.8266 118.2862 107.6659 133.637 109.6565 110.943 108.8609 109.7072 107.4777 110.1242 114.0946 109.0182 105.9927 111.4321 107.0594 108.984 111.7703 108.8408 109.1023 111.1541 108.8963 106.941 123.1012 110.8779 125.9778 111.0592 112.4018 107.1367 108.1704 110.5752 107.4476 109.6241 109.6639 110.9839 109.2572 109.8854 107.3842 115.7091 107.6282 108.5094 108.9702 108.7186 106.9684 114.5701 107.3338 108.3227 108.9704 109.8124 107.5897 121.2287 106.6967 132.0028 124.718 118.5048 116.7767 109.535 108.8361 110.5061 111.4216 110.3534 106.1384 119.7901 122.9754 116.8454 107.7076 132.6145 119.6501 106.9677 131.7779 121.2004 111.9505 111.9722 110.1608 107.7895 107.675 107.0704 119.0867 120.2905 120.6184 117.9829 121.8403 120.176 121.6825 113.0441 125.1352 120.5731 119.9679 119.457 121.4827 119.0666 119.4506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 16 16 18 18 8 8 18 18 8 8 16 16 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 11 11 3 3 5 5 25 25 5 5 5 26 26 26 27 27 27 4 4 6 6 3 3 3 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 8 8 8 17 17 17 8 8 15 15 5 5 36 36 4 4 14 14 13 13 20 20 13 13 18 18 4 4 17 17 17 17 42 42 18 18 43 43 20 20 44 1 1 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 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 22 22 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 22 22 22 22 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 2 16 5 8 25 5 8 25 10 28 29 10 28 29 15 34 35 15 34 35 6 13 6 13 14 22 14 22 17 21 17 21 3 8 25 3 8 25 3 8 25 10 26 27 10 26 27 10 26 27 19 32 33 19 32 33 19 32 33 16 36 16 36 16 36 4 13 4 13 4 13 9 30 31 9 30 31 9 30 31 15 17 15 17 7 30 31 7 30 31 7 30 31 39 40 41 39 40 41 39 40 41 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 18 20 18 20 4 22 4 22 1 2 1 2 4 21 4 21 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 21 45 21 0.2989 176.2317 -50.1776 75.0994 -167.7245 -176.5657 -51.2887 65.8874 55.1979 -66.1451 176.0492 -179.6682 58.9888 -58.8169 64.8568 -56.2844 -172.1869 -63.002 175.8568 59.9542 1.0301 -176.7092 174.6646 -3.0747 14.5844 -158.0258 -157.0223 30.3676 2.5174 -174.7581 174.7645 -2.511 47.2032 -76.7861 164.1352 -74.1368 161.8739 42.7952 164.5282 40.5389 -78.5398 -51.9573 -175.1097 68.531 70.1236 -53.0288 -169.3881 -170.145 66.7027 -49.6567 -64.2392 173.65 58.2264 174.4506 52.3398 -63.0838 56.3504 -65.7603 178.816 -30.0778 150.1683 88.6231 -91.1309 -151.9115 28.3345 -156.685 20.7046 -29.8726 147.517 88.0529 -94.5575 58.3156 178.2656 -63.253 -179.854 -59.904 58.5774 -62.2929 57.6572 176.1385 179.5803 2.3124 1.9206 -175.3473 -58.6231 -178.8213 63.6031 65.1693 -55.0289 -172.6044 -177.4258 62.376 -55.1995 -55.4982 65.6868 -175.279 65.8954 -172.9195 -53.8854 -177.8528 -56.6677 62.3664 -40.0249 -162.064 81.7593 80.2123 -41.8269 -158.0036 -162.1745 75.7863 -40.3904 6.8106 127.2886 -115.0652 -176.7119 -56.2339 61.4123 -0.6812 177.3332 -177.5369 0.4775 1.7868 174.8408 -178.4553 -5.4013 24.6288 -159.6037 -148.1843 27.5832 -1.1492 176.4757 -179.4678 -1.8429 -176.7607 2.492 1.0626 -179.6846 178.1846 -2.1299 1.2315 -179.083 0.2522 179.7381 -178.998 0.4879 0.1118 -179.9794 -179.5791 0.3296 -0.8672 179.2243 179.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:19,11,23,24,10,20,21,15,7,9,12,14,17,13,18,16,8,6,22,5,3,4,1,2/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:46OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s17;s18;s1s2s16;s20;s21s23;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286946 0.000000 6.273859 6.576710 0.000000 3.223258 3.340616 3.732133 0.000000 4.433598 4.579687 2.577628 2.900622 0.000000 4.794506 5.238722 1.485076 2.519575 1.560546 0.000000 5.477284 4.987671 2.948926 3.636677 1.545957 2.559108 0.000000 4.337487 4.614145 2.454450 1.373398 2.524943 1.495746 3.261127 0.000000 6.955577 6.781884 1.467294 4.244237 2.967893 2.467489 2.516543 3.135552 0.000000 6.822578 6.436505 2.477775 4.586610 2.549611 2.916561 1.525637 3.798673 1.526254 0.000000 5.088981 5.589631 3.214004 4.251074 1.544191 2.525487 2.528785 3.816804 3.769506 3.149863 0.000000 6.887684 7.348413 1.487176 4.147901 3.878138 2.447582 4.327461 2.779014 2.442144 3.806547 4.541935 0.000000 5.335912 5.550662 2.879536 2.264016 3.797376 2.548691 4.296197 1.367053 3.450952 4.505056 5.044606 2.509278 0.000000 3.036087 3.136157 3.885364 2.390423 1.534328 2.547920 2.491369 2.795233 4.286999 3.861111 2.496646 4.967391 4.141404 0.000000 6.691135 6.965184 2.574562 3.670008 4.439841 3.010721 4.792273 2.486522 3.122677 4.513193 5.468616 1.553961 1.489073 5.182282 0.000000 2.300665 2.376990 4.299716 1.403351 2.538792 2.899809 3.375256 2.411822 4.757763 4.660465 3.706550 5.060865 3.583423 1.351205 4.885875 0.000000 5.086027 5.141904 4.251341 2.272211 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3.742920 4.917266 3.216957 2.992535 4.442715 6.095547 2.218547 2.162609 5.786066 1.109491 5.548190 3.066256 4.271207 6.834801 3.507815 5.455246 6.879165 4.866241 5.677679 4.363880 6.003184 4.598316 2.418346 3.134036 4.829924 5.162087 6.935656 5.877525 3.094245 2.442781 6.866110 1.772644 0.000000 5.062783 4.391043 4.673459 4.553209 2.888561 3.547580 4.302986 4.486133 5.603050 5.214712 2.210146 5.649264 5.790447 2.726281 6.463351 3.679588 6.584690 5.940398 1.105404 7.984601 6.893437 4.220749 8.704111 8.225704 3.041596 4.411169 4.958053 6.174483 6.431560 6.204765 5.037933 2.578571 3.104491 5.311669 6.472664 2.480635 7.088599 7.269474 0.000000 5.917925 5.759867 3.659220 4.728913 2.964964 2.930189 4.406989 4.141281 4.855264 4.835117 2.210094 4.423270 5.223677 3.516305 5.509152 4.361168 6.305878 6.052657 1.104979 7.667985 7.238695 5.272299 8.621496 8.431803 2.109447 4.828642 5.146331 5.583230 5.485950 5.925594 4.536785 3.108252 2.513028 3.929936 5.116625 3.759475 6.034796 6.361845 1.785848 0.000000 6.807578 6.048006 4.826179 5.894492 3.570135 4.186664 4.744844 5.482947 5.707367 5.222961 2.187441 5.864923 6.686060 4.037334 7.015743 5.185777 7.723125 7.300743 1.105313 9.124827 8.387421 5.918485 10.004750 9.675544 3.664676 4.770907 5.661316 6.533330 6.299682 6.203480 4.680533 2.474129 2.522678 5.529238 6.440499 3.833815 7.657134 7.749822 1.784815 1.777565 0.000000 6.360881 7.910375 5.580841 4.490303 6.664378 5.530391 6.751545 4.224388 5.702906 6.868462 8.052164 4.813722 2.956261 6.777111 3.249260 5.895884 2.184863 3.472112 8.563288 1.095826 3.972788 6.729815 2.181704 3.455610 6.013819 7.750414 6.042090 4.850734 6.145688 7.193954 7.768286 8.832001 8.199648 5.222607 5.359200 7.825788 3.065765 3.162998 8.622384 8.102546 9.622422 0.000000 2.411444 3.707670 6.618381 2.937609 5.572654 5.499465 5.841611 4.246278 6.814910 7.002829 6.968036 6.891819 4.530006 4.542181 6.018851 3.220526 3.486481 2.191357 7.321523 3.967797 1.090956 2.872613 3.458094 2.175469 5.944708 6.304981 5.017139 6.166994 7.829270 7.399251 7.884365 7.292016 7.737214 7.092236 7.902185 5.081437 6.454312 6.389880 6.780830 7.389626 8.374873 5.063564 0.000000 6.222603 7.907763 7.571534 5.309917 7.992656 7.171408 8.020202 5.687661 7.603363 8.480155 9.493110 7.066766 4.780262 7.665601 5.559540 6.499639 3.432298 3.912317 9.974943 2.174623 3.455737 6.849180 1.095668 2.181229 7.675482 8.847996 7.109885 6.651297 8.214339 8.701951 9.477812 10.116156 9.863129 7.420882 7.739585 8.569051 5.476390 5.505155 9.789151 9.664501 11.076675 2.514681 4.348807 0.000000 4.646655 6.187916 7.956894 4.730069 7.550723 7.144360 7.637172 5.681709 8.022223 8.511556 9.042405 7.857587 5.342004 6.786015 6.589810 5.481754 3.917271 3.412537 9.460663 3.445465 2.167513 5.340199 2.181284 1.095819 7.636743 8.238669 6.681587 7.148358 8.873089 8.761943 9.502939 9.472060 9.658785 8.140700 8.735515 7.463365 6.768655 6.733105 9.033582 9.366541 10.550638 4.352577 2.492834 2.500318 0.000000 0.995856 2.380730 7.345533 3.845004 5.726551 5.908105 6.549387 5.136475 7.944833 7.922294 6.655796 7.772374 5.909099 4.329683 7.353669 3.263155 5.347295 4.011616 6.460916 6.166430 3.646737 1.960441 5.915589 4.770580 5.906434 6.806617 6.131350 7.661539 9.017793 8.570319 8.516794 6.897621 7.639391 7.619525 8.873277 4.390160 7.725040 8.046573 5.586583 6.609225 7.365532 7.199843 2.882912 6.815747 4.996833 0.000000 0.3303336 0.2390795 0.1603124 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= 278 278 278 278 279 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 16021 LenP2D= 51261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.30D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1033.40029400997 -1033.38833341994 0.011960590030 -1033.73563128410 -0.347297864162 -1033.57822763367 0.157403650427 -1033.86269086329 -0.284463229620 -1033.88289686740 -0.020206004102 -1033.88487902110 -0.001982153703 -1033.88519253873 -0.000313517637 -1033.88520124552 -0.000008706787 -1033.88522774245 -0.000026496929 -1033.88522740759 0.000000334863 -1033.88522834714 -0.000000939552 -1033.88522857858 -0.000000231445 -1033.88522862032 -0.000000041736 -1033.88522862403 -0.000000003713 -1033.88522862423 -0.000000000196 -1033.88522862431 -0.000000000080 -1033.88522862434 -0.000000000026 -1033.88522862 18 1.030251917610e+03 -6.740403039830e+03 2.509910472407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830770827. IVT= 265722 IEndB= 265722 NGot= 2818572288 MDV= 1999375882 LenX= 1999375882 LenY= 1999294785 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06764210e-01 -6.05360107e-03 4.16077659e-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 8 8 7 7 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 -0.000292045 0.009526605 0.032170725 -0.020551157 0.032100865 -0.039298346 0.003688536 -0.003495419 0.001083688 -0.014168344 0.019683810 0.001596346 0.006187202 0.003136681 -0.001648016 -0.007925221 0.001754954 -0.000407745 -0.003142965 -0.002805855 -0.005541903 0.024358467 -0.011100952 -0.006305716 0.007882506 0.000185452 -0.004878113 0.002640166 -0.000756931 -0.001467685 -0.004101259 0.000457217 -0.002232493 -0.000037649 0.003719923 0.009220214 0.015189121 -0.009483703 0.006147068 0.016147553 -0.017606158 0.000471254 0.000884949 -0.002303610 -0.002423960 0.017370564 -0.008402067 -0.003566931 -0.020554927 -0.015527927 -0.002071240 -0.022572017 0.019543807 -0.006323940 0.015580498 0.007592281 0.018718947 0.003935260 -0.007247188 0.001477711 0.007129709 0.010960077 0.002168487 -0.003452481 -0.035517797 0.007364907 -0.003416665 -0.020316435 0.002182964 -0.004404408 0.020485165 -0.003277573 0.007761496 0.005116944 0.008125804 0.002022358 0.006785674 0.000085887 -0.006407496 0.000198294 -0.001880145 -0.011416477 -0.001096607 -0.008124449 0.002014980 -0.006869191 0.003004468 0.000412696 -0.002373496 -0.006540430 0.005501026 -0.000598627 0.004162889 0.000585692 0.005032655 -0.006171490 0.001897189 -0.005983915 -0.002391632 -0.000297032 0.003452815 0.006213579 0.005014201 -0.002746587 -0.004488985 0.001318944 0.003632371 0.001174310 -0.002103536 -0.006742555 0.004279195 -0.001792502 -0.007158018 -0.005660090 -0.007279843 0.002555046 -0.001713406 -0.003103146 -0.005190753 0.003586628 0.005067596 0.004048835 0.004988744 0.001328745 -0.006261233 0.000897749 -0.000054119 0.006883243 -0.002071527 -0.005348781 -0.003326350 -0.000123880 -0.004467645 0.003665914 -0.001258591 -0.007029740 0.012392746 0.000746722 0.039298346 0.009869961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.91594294796 -1033.91596371322 -0.000020765258 -1033.91596301804 0.000000695177 -1033.91596378396 -0.000000765923 -1033.91596380109 -0.000000017130 -1033.91596380329 -0.000000002198 -1033.91596380362 -0.000000000332 -1033.91596380373 -0.000000000105 -1033.91596380372 0.000000000005 -1033.91596380 9 1.028763276132e+03 -6.696716220959e+03 2.489020233794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830770827. IVT= 265722 IEndB= 265722 NGot= 2818572288 MDV= 1999375882 LenX= 1999375882 LenY= 1999294785 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= 40470 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 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0.85374 0.82339 0.93268 0.04616 0.03827 0.19945 1.17431 0.81412 0.72188 0.65878 0.91701 0.88701 0.84737 0.20633 0.13850 0.11314 1.17430 0.81374 0.74879 0.37755 0.89875 0.85351 0.83799 -0.07163 -0.00606 0.22370 1.17432 0.81419 0.72992 0.62950 0.92967 0.91084 0.79156 0.18032 0.15852 0.05688 1.17427 0.81419 0.72199 0.63686 0.90169 0.85395 0.91084 0.17067 0.06180 0.17553 1.17429 0.81417 0.72228 0.66026 0.86575 0.92101 0.87133 0.15826 0.18084 0.08552 1.17435 0.81415 0.73097 0.64397 0.85619 0.86787 0.89526 0.13174 0.16478 0.17281 1.17425 0.81382 0.73680 0.44570 0.89500 0.90305 0.82787 -0.10571 -0.00473 0.19613 1.17440 0.81387 0.74848 0.59165 0.91074 0.94299 0.73333 0.04997 0.18887 0.24695 1.17424 0.81419 0.71942 0.65865 0.86752 0.88886 0.92295 0.10073 0.18194 0.21328 1.17429 0.81404 0.75713 0.34296 0.92823 0.81691 0.85740 -0.02360 -0.09548 0.20573 1.17430 0.81377 0.74706 0.47617 0.91834 0.89597 0.81189 -0.06973 -0.15086 0.21287 1.17431 0.81383 0.75679 0.34243 0.83782 0.91037 0.84331 -0.00461 -0.05384 0.17942 1.17424 0.81434 0.72239 0.70459 0.92197 0.91404 0.87176 0.22371 0.23129 0.14806 1.17435 0.81402 0.74807 0.56258 0.90399 0.93496 0.78125 0.07435 0.19930 0.24338 1.17433 0.81405 0.75000 0.52871 0.89487 0.94569 0.79102 0.01264 0.14945 0.23318 1.17461 0.81382 0.80283 0.26328 0.78529 0.90938 0.75228 0.14720 0.14061 0.14518 1.17440 0.81415 0.75200 0.52777 0.91790 0.90990 0.78029 0.12016 0.01544 0.23956 1.17440 0.81414 0.75188 0.54418 0.91503 0.90871 0.78201 0.11230 0.00138 0.24862 0.51516 0.23299 0.51475 0.26486 0.51357 0.25601 0.51330 0.28600 0.51707 0.26660 0.51261 0.28714 0.51437 0.27034 0.51441 0.28637 0.51405 0.25549 0.51619 0.25556 0.51600 0.25806 0.50981 0.21112 0.51014 0.26596 0.51260 0.25805 0.51175 0.25724 0.51263 0.26493 0.51026 0.27036 0.51638 0.24813 0.51622 0.24458 0.51641 0.26286 0.51623 0.26482 0.47165 0.14148 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 O O N N 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 -0.418896 -0.232712 -0.063841 -0.306366 0.361939 -0.305476 -0.478445 0.149365 -0.375712 -0.421795 -0.453718 -0.452087 0.117800 -0.401254 -0.541794 0.222385 0.170216 0.200160 -0.726397 -0.436244 -0.293933 0.065522 -0.251569 -0.252653 0.251853 0.220390 0.230417 0.200702 0.216331 0.200257 0.215287 0.199224 0.230460 0.228258 0.225943 0.279070 0.223901 0.229348 0.231006 0.222444 0.219377 0.235493 0.239196 0.220728 0.218947 0.386873 0.00000 4.61145012e-01 -5.68656471e-01 6.94975816e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1721 -1.4454 0.1766 1.8693 -133.8820 -138.5917 -141.9268 -4.0651 -1.3402 3.9859 4.2515 -0.4582 -3.7933 -4.0651 -1.3402 3.9859 -71.1864 -64.2250 -14.6189 -44.9019 35.8307 -22.8388 2.1680 2.9090 22.5955 -3.6862 -5013.4556 -3522.1805 -866.9382 -35.5608 -20.3417 -155.8511 27.0317 -88.6776 -81.6185 -1270.1056 -1042.8587 -690.9358 11.5769 -80.1385 -45.4265 0 -1033.9159638 4.455E-9 3.0E-5 3.1608883,-0.3406548,-2.8202335,-3.0222949,-0.9963962,2.9633907 C01 [X(C20H22N2O2)] 0.461145 -0.5686565 0.0694976 @ -0.000032176 -0.000033267 0.000010410 -0.000017175 -0.000102142 0.000022934 0.000031371 -0.000017748 0.000013445 0.000062811 -0.000083978 -0.000081572 -0.000013990 -0.000062592 -0.000050519 -0.000034781 0.000058646 -0.000005034 0.000002138 -0.000013056 0.000007448 0.000006719 0.000015058 0.000019311 0.000005817 -0.000004679 -0.000029438 -0.000008394 0.000003034 0.000015598 0.000013124 0.000023275 0.000021492 -0.000041725 -0.000001227 0.000014459 -0.000045327 -0.000022730 0.000030668 -0.000046651 0.000039764 0.000016883 0.000049738 0.000022727 0.000006093 -0.000016104 -0.000053369 0.000012304 0.000008686 -0.000043260 -0.000022750 -0.000032643 0.000077332 0.000067325 0.000023715 0.000009363 0.000031314 0.000008293 0.000009166 -0.000012352 0.000028855 -0.000014085 0.000004313 0.000038905 0.000185764 -0.000062566 -0.000003446 -0.000014703 0.000001003 -0.000006031 0.000020001 -0.000006419 0.000006087 -0.000001015 -0.000001870 0.000008703 0.000000732 -0.000001949 0.000006534 -0.000001171 0.000000187 -0.000009571 -0.000003353 0.000003461 -0.000001262 -0.000002107 0.000007472 -0.000004001 -0.000006029 -0.000001382 0.000001755 -0.000009750 0.000001688 -0.000003106 -0.000006230 -0.000016690 -0.000000726 -0.000005378 -0.000011431 0.000005147 0.000006565 0.000005508 0.000003219 0.000001470 0.000001903 0.000020970 0.000002215 0.000008215 -0.000000856 -0.000009097 0.000008491 -0.000012566 -0.000003269 0.000002051 -0.000009474 0.000004104 -0.000015621 0.000004091 0.000004334 -0.000010687 -0.000003971 0.000003698 -0.000007691 -0.000001538 -0.000002492 0.000009651 0.000005629 0.000022420 -0.000005708 -0.000003466 0.000003446 0.000007946 -0.000000390 -0.000002511 -0.000006869 0.000007064 0.000006121 -0.000001027 300.2261999999998 AuxInfo=1/0/N:19,11,23,24,10,20,21,15,7,9,12,14,17,13,18,16,8,6,22,5,3,4,1,2/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:46OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s17;s18;s1s2s16;s20;s21s23;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000160154 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:19,11,23,24,10,20,21,15,7,9,12,14,17,13,18,16,8,6,22,5,3,4,1,2/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:46OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s17;s18;s1s2s16;s20;s21s23;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3588.inp" -scrdir="/scratch/" chk=000160154-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160154 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000056 0.032004 0.009567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.826787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2145.0168024277 284 664 284 86 86 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 46 46 46 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 0 300.2261999999998 AuxInfo=1/0/N:19,11,23,24,10,20,21,15,7,9,12,14,17,13,18,16,8,6,22,5,3,4,1,2/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:46OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s17;s18;s1s2s16;s20;s21s23;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320724 0.000000 6.387347 6.615330 0.000000 2.862014 3.698281 3.763088 0.000000 4.903035 4.405145 2.574381 2.946350 0.000000 4.972457 5.191452 1.498702 2.569933 1.568913 0.000000 5.738196 5.025846 2.941662 3.562584 1.572176 2.567618 0.000000 4.145278 4.866650 2.448503 1.413950 2.542967 1.508511 3.198500 0.000000 6.993813 6.992013 1.488873 4.233343 2.998721 2.511722 2.517929 3.109506 0.000000 7.051953 6.540748 2.495270 4.563432 2.579376 2.961148 1.543270 3.775006 1.537644 0.000000 5.936073 5.166058 3.226726 4.373612 1.562116 2.579482 2.562865 3.894658 3.789920 3.149531 0.000000 6.791157 7.470384 1.493159 4.182760 3.874026 2.442182 4.320269 2.773027 2.469692 3.834113 4.559010 0.000000 4.922090 5.993797 2.860925 2.303114 3.810123 2.576404 4.184899 1.382628 3.351018 4.414665 5.120258 2.517321 0.000000 3.594907 2.889834 3.856554 2.418203 1.519840 2.512585 2.493376 2.791114 4.295149 3.874911 2.526622 4.931029 4.149718 0.000000 6.365453 7.367241 2.578815 3.735051 4.475050 3.052865 4.752919 2.521325 3.074109 4.484229 5.536763 1.571448 1.510110 5.204731 0.000000 2.411521 2.438595 4.311060 1.420368 2.565135 2.910971 3.338397 2.433126 4.770210 4.664805 3.797357 5.067627 3.621429 1.374767 4.943382 0.000000 4.426298 5.799847 4.250618 2.305835 4.703980 3.746001 4.968311 2.275658 4.539434 5.434760 6.144830 3.949978 1.453373 4.630668 2.707404 3.712462 0.000000 3.105267 4.439164 4.663875 1.423730 4.288517 3.738851 4.640958 2.290866 4.969519 5.497305 5.762180 4.752070 2.340716 3.777761 3.830450 2.614473 1.445289 0.000000 5.832739 5.246911 4.017677 4.796083 2.630595 3.180005 3.982384 4.406881 4.963266 4.600603 1.544743 5.050430 5.638109 3.059951 6.074665 4.144535 6.633348 6.198359 0.000000 5.345160 6.900687 5.429403 3.644808 6.092554 5.109008 6.223092 3.673382 5.581647 6.572854 7.542284 4.901559 2.628132 6.004576 3.423967 5.009389 1.416620 2.474147 8.037817 0.000000 2.979916 4.453129 6.046530 2.586679 5.423851 5.080878 5.665296 3.679680 6.240601 6.642455 6.891541 6.144654 3.682232 4.646899 5.123611 3.343831 2.487797 1.410188 7.298283 2.876994 0.000000 1.400992 1.255265 5.778678 2.557232 3.888451 4.341045 4.631103 3.796620 6.251598 6.054639 4.884283 6.470472 4.846407 2.440981 6.252654 1.489585 4.616565 3.275471 4.971750 5.734615 3.435842 0.000000 5.251928 6.896253 6.643176 4.215473 6.927737 6.145179 7.012941 4.648576 6.730202 7.551056 8.426921 6.246777 3.848692 6.573466 4.809426 5.409396 2.435925 2.816884 8.901715 1.409233 2.473098 5.810965 0.000000 4.222288 5.810554 6.894916 3.802201 6.639934 6.127228 6.766121 4.644376 7.002157 7.572070 8.140138 6.762938 4.248221 5.998249 5.500260 4.724563 2.821579 2.418897 8.576020 2.459596 1.412031 4.826795 1.422711 0.000000 5.018510 5.376136 2.096173 3.065635 2.171268 1.109692 3.494510 2.143858 3.414535 3.875942 2.645524 2.681125 3.119517 2.877427 3.483262 3.276371 4.274398 4.248671 2.669783 5.617498 5.567257 4.526543 6.655159 6.629369 0.000000 6.104177 4.964576 3.956935 4.322799 2.195226 3.521322 1.106301 4.184052 3.492436 2.199512 2.727613 5.382454 5.239063 2.773038 5.858777 3.783475 5.918820 5.420635 4.170485 7.162303 6.294488 4.848219 7.838935 7.452441 4.319171 0.000000 5.309244 4.772457 3.325793 3.061001 2.199855 2.865435 1.107945 2.935882 2.762937 2.171800 3.513478 4.482988 3.766922 2.636384 4.535935 3.033806 4.284404 3.903282 4.798987 5.449251 4.811969 4.286861 6.125296 5.845576 3.898611 1.779259 0.000000 6.703770 6.867370 2.175695 3.874558 3.418445 2.865903 2.779458 2.890880 1.117483 2.164440 4.529077 2.759259 2.846922 4.434198 2.738709 4.618739 3.811049 4.332601 5.687788 4.722840 5.517929 6.057846 5.820901 6.147976 3.877630 3.784428 2.558790 0.000000 8.057368 8.092511 2.100529 5.269979 3.996217 3.433282 3.488916 4.065433 1.106596 2.187437 4.544890 2.671891 4.079719 5.361651 3.410443 5.863267 5.305680 5.916107 5.673233 6.203177 7.191344 7.348296 7.422734 7.843091 4.181347 4.353302 3.785210 1.793006 0.000000 7.722284 7.115303 3.444806 5.243493 3.536007 3.973128 2.180785 4.568309 2.170605 1.106672 4.130630 4.633870 5.053887 4.662936 5.096268 5.369185 5.927228 6.014295 5.630100 6.931385 7.042805 6.697106 7.837257 7.876443 4.943366 2.535943 2.487824 2.452504 2.532237 0.000000 7.672525 7.031751 2.778873 5.316260 2.863855 3.343368 2.196525 4.464829 2.177583 1.105195 2.842472 4.157553 5.184989 4.278193 5.113869 5.273809 6.322202 6.376020 4.261862 7.506443 7.564205 6.629715 8.533399 8.550078 4.027251 2.546919 3.098743 3.084303 2.495151 1.782425 0.000000 6.273291 5.090482 4.151443 4.963526 2.172670 3.519967 2.700483 4.696403 4.430430 3.437018 1.109361 5.557712 5.959784 2.788655 6.465362 4.160292 6.869481 6.341987 2.175101 8.258908 7.344912 5.068433 9.043919 8.638232 3.703672 2.395346 3.672398 5.119219 5.178127 4.226366 3.075438 0.000000 6.866729 6.222764 2.879427 4.999968 2.180957 2.783311 2.802255 4.243868 3.372735 2.798635 1.104807 4.217869 5.287687 3.472244 5.403849 4.662262 6.473528 6.317772 2.168462 7.823639 7.540918 5.868197 8.832151 8.702932 2.881827 3.071699 3.841845 4.306054 3.904123 3.787209 2.187867 1.779513 0.000000 6.672438 7.482672 2.106941 4.361358 4.113212 2.616290 4.902525 3.031135 3.403966 4.599711 4.603133 1.106772 2.923958 5.044259 2.196627 5.164666 4.295872 5.003187 4.744592 5.275160 6.389356 6.465368 6.588410 7.055138 2.376060 5.917282 5.149383 3.776918 3.646939 5.511235 4.781216 5.682528 4.331432 0.000000 7.890242 8.505691 2.119064 5.238311 4.683229 3.392862 4.933970 3.829453 2.700421 4.119320 5.195681 1.105793 3.454733 5.879324 2.206849 6.109281 4.831864 5.747060 5.749894 5.622069 7.117934 7.536785 7.005572 7.643011 3.625461 5.956994 5.162398 3.091692 2.426212 4.790761 4.312630 6.156282 4.644769 1.785334 0.000000 3.860150 2.522309 4.773596 3.392736 2.258011 3.480152 3.091317 3.878206 5.176084 4.518721 2.692406 5.921526 5.239600 1.095337 6.284913 2.108684 5.661202 4.689933 3.042260 7.012285 5.380411 2.567307 7.480481 6.772911 3.689447 2.982455 3.359250 5.393334 6.209895 5.247463 4.766269 2.582277 3.761445 5.975604 6.836266 0.000000 6.765198 8.029317 3.486638 4.391224 5.397830 3.893635 5.816162 3.296230 4.127182 5.561216 6.385499 2.195836 2.174987 6.032223 1.108083 5.656057 3.054331 4.303379 6.731862 3.461620 5.501903 6.854208 4.851548 5.704146 4.083475 6.919349 5.599173 3.827004 4.341715 6.186384 6.128641 7.369482 6.254271 2.408104 2.637198 7.101968 0.000000 7.060531 7.951413 3.029995 4.332861 4.985139 3.742920 4.917266 3.216957 2.992535 4.442715 6.095546 2.218547 2.162610 5.786066 1.109492 5.548189 3.066255 4.271206 6.834800 3.507815 5.455246 6.879164 4.866241 5.677679 4.363880 6.003184 4.598316 2.418345 3.134035 4.829925 5.162087 6.935656 5.877525 3.094245 2.442781 6.866110 1.772644 0.000000 5.062783 4.391042 4.673459 4.553208 2.888561 3.547581 4.302986 4.486133 5.603051 5.214712 2.210146 5.649264 5.790447 2.726281 6.463351 3.679588 6.584689 5.940398 1.105404 7.984602 6.893436 4.220748 8.704111 8.225705 3.041596 4.411169 4.958053 6.174483 6.431560 6.204765 5.037933 2.578572 3.104492 5.311670 6.472665 2.480635 7.088599 7.269474 0.000000 5.917925 5.759867 3.659219 4.728912 2.964964 2.930189 4.406989 4.141282 4.855264 4.835116 2.210093 4.423269 5.223677 3.516305 5.509152 4.361168 6.305878 6.052657 1.104979 7.667986 7.238695 5.272299 8.621496 8.431804 2.109447 4.828641 5.146331 5.583231 5.485950 5.925594 4.536785 3.108251 2.513028 3.929936 5.116625 3.759476 6.034797 6.361845 1.785848 0.000000 6.807578 6.048005 4.826179 5.894491 3.570135 4.186664 4.744843 5.482947 5.707367 5.222961 2.187442 5.864923 6.686060 4.037334 7.015742 5.185777 7.723125 7.300742 1.105313 9.124827 8.387420 5.918485 10.004750 9.675544 3.664676 4.770907 5.661316 6.533331 6.299683 6.203480 4.680533 2.474130 2.522678 5.529238 6.440500 3.833815 7.657134 7.749822 1.784814 1.777565 0.000000 6.360881 7.910375 5.580841 4.490304 6.664378 5.530390 6.751545 4.224387 5.702906 6.868461 8.052163 4.813721 2.956260 6.777110 3.249260 5.895883 2.184863 3.472111 8.563287 1.095826 3.972788 6.729814 2.181703 3.455610 6.013819 7.750414 6.042090 4.850733 6.145688 7.193954 7.768286 8.832001 8.199648 5.222607 5.359200 7.825787 3.065764 3.162998 8.622384 8.102546 9.622422 0.000000 2.411444 3.707670 6.618380 2.937609 5.572654 5.499465 5.841612 4.246277 6.814910 7.002828 6.968036 6.891819 4.530005 4.542180 6.018851 3.220526 3.486481 2.191358 7.321523 3.967796 1.090955 2.872613 3.458094 2.175469 5.944708 6.304981 5.017140 6.166994 7.829269 7.399251 7.884365 7.292016 7.737215 7.092236 7.902185 5.081436 6.454311 6.389879 6.780829 7.389626 8.374873 5.063563 0.000000 6.222604 7.907763 7.571534 5.309918 7.992656 7.171408 8.020202 5.687661 7.603364 8.480155 9.493110 7.066766 4.780262 7.665601 5.559541 6.499640 3.432299 3.912318 9.974944 2.174623 3.455738 6.849181 1.095669 2.181229 7.675483 8.847997 7.109886 6.651297 8.214339 8.701952 9.477812 10.116156 9.863129 7.420883 7.739585 8.569051 5.476390 5.505155 9.789152 9.664502 11.076676 2.514682 4.348807 0.000000 4.646655 6.187916 7.956894 4.730069 7.550723 7.144360 7.637172 5.681708 8.022223 8.511556 9.042405 7.857587 5.342003 6.786015 6.589810 5.481754 3.917271 3.412537 9.460663 3.445465 2.167513 5.340198 2.181284 1.095819 7.636743 8.238669 6.681587 7.148358 8.873089 8.761943 9.502938 9.472060 9.658785 8.140701 8.735515 7.463364 6.768655 6.733104 9.033581 9.366541 10.550637 4.352576 2.492834 2.500319 0.000000 0.995856 2.380730 7.345533 3.845004 5.726551 5.908104 6.549386 5.136475 7.944833 7.922293 6.655796 7.772374 5.909098 4.329683 7.353669 3.263156 5.347294 4.011616 6.460916 6.166430 3.646737 1.960440 5.915589 4.770580 5.906434 6.806617 6.131351 7.661538 9.017792 8.570318 8.516794 6.897621 7.639391 7.619525 8.873276 4.390160 7.725040 8.046572 5.586582 6.609225 7.365531 7.199842 2.882912 6.815747 4.996832 0.000000 C20H22N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:19,11,23,24,10,20,21,15,7,9,12,14,17,13,18,16,8,6,22,5,3,4,1,2/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:46OO1NNCCCC3CCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s3;s7s9;s5;s3;s8;s5;s12s13;s4s14;s13;s4s17;s11;s17;s18;s1s2s16;s20;s21s23;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s19;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3303337 0.2390795 0.1603125 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= 17766 NPrTT= 90670 LenC2= 16021 LenP2D= 51261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.30D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1033.46064501012 -1033.60319484814 -0.142549838015 -1033.69917537312 -0.095980524984 -1032.91483912577 0.784336247353 -1033.84916661266 -0.934327486895 -1033.90581592617 -0.056649313512 -1033.91512007421 -0.009304148035 -1033.91585764423 -0.000737570026 -1033.91591871405 -0.000061069820 -1033.91593394731 -0.000015233258 -1033.91597846015 -0.000044512837 -1033.91597895795 -0.000000497804 -1033.91597887141 0.000000086543 -1033.91597941263 -0.000000541222 -1033.91597946809 -0.000000055456 -1033.91597946937 -0.000000001281 -1033.91597946968 -0.000000000311 -1033.91597946979 -0.000000000109 -1033.91597946975 0.000000000041 -1033.91597947 19 1.028763170820e+03 -6.696716151665e+03 2.489020198948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770163. IVT= 265058 IEndB= 265058 NGot= 2818572288 MDV= 1999376546 LenX= 1999376546 LenY= 1999295449 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518606. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 7.39D+02 1.31D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.68D+02 1.93D+00. 138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.24D-01 7.94D-02. 138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.47D-04 1.10D-03. 85 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 6.79D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.05D-11 1.88D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.79D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 649 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.325 -12.961 251.756 4.008 8.913 151.790 583.119 -49.753 483.848 8.890 37.112 266.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4757.300S Fri Sep 1 15:12:15 2017 -18.81688 -18.77005 -14.05708 -13.99361 -10.04719 -9.96846 -9.94056 -9.93728 -9.93047 -9.92780 -9.92396 -9.92099 -9.91765 -9.90280 -9.90256 -9.90103 -9.89953 -9.89942 -9.89725 -9.89692 -9.89616 -9.89605 -9.89410 -9.88553 -1.02344 -0.94096 -0.91484 -0.85030 -0.78694 -0.75574 -0.73826 -0.71961 -0.69736 -0.68373 -0.66701 -0.65809 -0.63980 -0.62208 -0.59469 -0.58341 -0.56100 -0.55285 -0.54672 -0.53111 -0.50349 -0.49598 -0.48656 -0.46718 -0.44904 -0.44011 -0.42780 -0.42117 -0.41675 -0.41408 -0.40610 -0.39756 -0.39497 -0.38914 -0.38884 -0.38097 -0.37229 -0.37214 -0.36202 -0.35735 -0.34943 -0.34695 -0.34130 -0.33737 -0.33108 -0.32500 -0.31257 -0.30937 -0.30548 -0.30048 -0.29473 -0.29046 -0.28625 -0.28098 -0.27830 -0.27406 -0.25071 -0.23855 -0.23046 -0.19085 -0.17463 -0.16862 -0.09073 -0.04087 -0.02070 0.00844 0.03315 0.04367 0.07281 0.08099 0.08317 0.09186 0.09688 0.10041 0.10384 0.10950 0.11912 0.11991 0.12309 0.12415 0.13014 0.13157 0.13460 0.14053 0.15169 0.15333 0.15401 0.15802 0.16022 0.16671 0.17110 0.17464 0.17822 0.18136 0.18655 0.19249 0.19574 0.19895 0.20535 0.21311 0.21609 0.22046 0.22501 0.22660 0.22763 0.23491 0.24363 0.24978 0.25143 0.25844 0.26115 0.26564 0.27411 0.27772 0.27807 0.28673 0.29380 0.30309 0.30957 0.31234 0.31868 0.32887 0.33061 0.34089 0.34291 0.34520 0.34905 0.36045 0.36395 0.36725 0.36970 0.37740 0.37960 0.38439 0.39037 0.39794 0.40133 0.40768 0.41518 0.41661 0.42591 0.43121 0.43296 0.43642 0.44400 0.45185 0.46421 0.46730 0.47393 0.48111 0.48783 0.49874 0.50386 0.50921 0.51459 0.52154 0.53576 0.53893 0.55831 0.56890 0.57161 0.58061 0.58880 0.59495 0.60006 0.60406 0.61433 0.63116 0.63815 0.64539 0.65452 0.66001 0.67833 0.70724 0.71959 0.73648 0.75071 0.75601 0.77472 0.78860 0.80250 0.81716 0.82996 0.84575 0.85541 0.86901 0.87634 0.89463 0.90526 0.91901 0.93768 0.94960 0.95946 0.96129 0.96846 0.97806 0.98856 1.00481 1.00981 1.01618 1.02771 1.03472 1.05071 1.06128 1.07382 1.08006 1.09791 1.11092 1.11991 1.13468 1.14376 1.15229 1.16394 1.16885 1.17746 1.18312 1.20128 1.21641 1.22395 1.23493 1.24778 1.25387 1.27275 1.30627 1.33314 1.34796 1.39879 1.40919 1.43396 1.48188 1.49782 1.54942 1.56128 1.58777 1.63043 1.73587 22.32256 22.40589 22.50005 22.53210 22.54504 22.56299 22.58592 22.59343 22.61778 22.63789 22.64736 22.67242 22.68179 22.69016 22.69759 22.70277 22.74034 22.75989 22.78620 22.84492 31.54912 31.56933 41.44736 41.54593 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 O O N N 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 -0.418882 -0.232707 -0.063689 -0.306374 0.362254 -0.306151 -0.478400 0.149530 -0.375728 -0.421898 -0.453733 -0.452186 0.117895 -0.401295 -0.541701 0.222327 0.170276 0.200090 -0.726373 -0.436285 -0.293827 0.065500 -0.251558 -0.252704 0.251965 0.220381 0.230416 0.200716 0.216331 0.200273 0.215328 0.199213 0.230472 0.228280 0.225959 0.279088 0.223874 0.229324 0.231006 0.222429 0.219372 0.235490 0.239146 0.220721 0.218969 0.386864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.032018 -0.232707 -0.063689 -0.306374 0.362254 -0.054186 -0.027603 0.149530 0.041318 -0.006297 -0.024048 0.002054 0.117895 -0.122206 -0.088503 0.222327 0.170276 0.200090 -0.053566 -0.200795 -0.054681 0.065500 -0.030837 -0.033735 0.00000 -4.61629193e-01 -5.64744758e-01 -9.41209502e-02 3.09324959e+02 -1.29607098e+01 2.51756103e+02 4.00805437e+00 8.91253646e+00 1.51789793e+02 -0.0007 0.0003 0.0008 3.9504 8.3197 12.5834 38.6693 62.0061 67.7550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6565 61.9838 67.7199 81.6626 97.5176 122.9693 149.9341 170.5134 177.0374 185.9191 207.9601 227.7086 247.2441 266.9003 278.2050 305.2631 321.1777 344.5000 347.7592 356.9373 380.0946 426.1290 433.5785 448.5354 468.8118 471.7946 513.6891 531.0751 553.9058 563.5000 572.2343 588.9736 594.0631 624.9011 630.0356 649.6909 686.3707 713.5480 733.3013 745.6904 751.5801 756.1505 773.3238 784.4927 791.3248 847.2651 852.2352 861.0593 891.4686 908.0725 909.6782 921.6066 928.3241 943.9954 958.1318 969.6127 982.9510 998.4128 1021.2587 1023.8954 1037.9033 1042.2911 1050.2872 1072.2617 1089.3252 1102.4379 1113.2214 1123.9638 1137.5308 1145.3232 1163.8948 1174.7362 1183.8423 1186.3007 1209.7082 1220.9630 1240.6088 1258.9181 1278.6547 1283.1714 1289.9655 1295.8079 1303.6892 1314.6800 1321.0814 1328.1961 1331.1107 1332.5808 1343.0098 1351.9779 1375.4431 1394.4810 1401.2758 1403.5204 1427.3677 1452.9319 1453.7805 1459.0561 1462.1989 1465.9958 1468.6791 1472.2829 1478.8459 1479.9422 1489.0081 1576.8182 1595.8492 1610.4809 1630.6312 1634.4685 2883.0088 2956.4267 2962.4679 2976.3911 2980.6582 2981.5458 2987.1896 3000.1588 3010.3895 3019.4221 3039.8615 3045.5269 3054.6453 3064.0019 3073.4857 3077.9483 3124.4327 3137.1959 3148.8884 3157.1706 3191.8352 3515.7111 4.7047 6.1165 3.3098 3.7064 3.2207 3.2442 3.1288 4.4941 3.1356 2.6023 2.9473 2.5941 3.4438 1.7246 4.0045 4.4328 3.5458 3.7147 2.3799 2.9938 4.1487 2.9688 3.3375 3.9825 3.5330 2.8663 3.4689 4.5927 3.6038 2.9580 3.6640 4.1890 1.9296 3.0061 3.8954 4.4744 4.3086 4.5823 3.0680 1.4241 3.8908 3.4914 3.0388 1.5331 2.2475 1.4390 1.7179 1.6627 3.0160 2.7480 2.4919 2.3619 1.4163 2.5060 3.4099 1.3184 3.7459 2.3366 2.1191 2.0907 1.8860 2.1490 2.2405 2.6140 2.2628 2.2398 2.9595 2.0745 1.7671 2.2060 1.3874 1.8490 1.3863 1.4898 1.5932 1.6047 1.9411 1.3655 1.9192 1.3551 1.4356 1.3425 1.8805 1.7805 1.5937 1.6754 1.3890 1.5368 1.4079 1.3754 1.4059 2.5210 1.3427 4.1090 5.7038 1.1508 2.9777 1.0862 1.0943 1.1352 1.0984 3.0879 1.0887 1.0534 1.0463 6.5727 8.5475 8.1188 8.2389 8.8303 1.0688 1.0814 1.0619 1.0627 1.0414 1.0565 1.0642 1.0648 1.0940 1.0874 1.1003 1.0972 1.1051 1.1017 1.0985 1.1002 1.0852 1.0911 1.0905 1.0980 1.0944 1.0641 0.0041 0.0138 0.0089 0.0146 0.0180 0.0289 0.0414 0.0770 0.0579 0.0530 0.0751 0.0792 0.1240 0.0724 0.1826 0.2434 0.2155 0.2597 0.1696 0.2247 0.3531 0.3176 0.3697 0.4721 0.4575 0.3759 0.5393 0.7632 0.6515 0.5534 0.7069 0.8561 0.4012 0.6916 0.9110 1.1127 1.1959 1.3746 0.9720 0.4666 1.2949 1.1762 1.0707 0.5559 0.8292 0.6086 0.7351 0.7263 1.4122 1.3351 1.2150 1.1820 0.7191 1.3157 1.8444 0.7303 2.1324 1.3723 1.3022 1.2914 1.1970 1.3755 1.4562 1.7707 1.5820 1.6039 2.1609 1.5441 1.3472 1.7049 1.1073 1.5034 1.1447 1.2353 1.3737 1.4095 1.7602 1.2751 1.8488 1.3146 1.4074 1.3281 1.8831 1.8132 1.6388 1.7414 1.4501 1.6079 1.4962 1.4812 1.5671 2.8883 1.5533 4.7690 6.8468 1.4313 3.7079 1.3624 1.3784 1.4375 1.3959 3.9436 1.4028 1.3593 1.3668 9.6284 12.8255 12.4066 12.9071 13.8989 5.2342 5.5689 5.4908 5.5469 5.4510 5.5334 5.5949 5.6467 5.8412 5.8411 5.9908 5.9961 6.0754 6.0936 6.1139 6.1408 6.2419 6.3272 6.3706 6.4482 6.5689 7.7490 0.3414 0.5771 0.1052 0.4678 0.0677 0.4532 2.6371 0.0745 2.2720 0.4094 0.9078 0.8883 0.3498 0.1054 1.3300 1.9072 0.6576 2.0520 1.0673 3.4774 1.0990 6.1094 1.5672 2.6939 1.4162 1.9004 17.5882 19.7985 7.8481 21.7773 5.0741 7.7417 68.0293 38.8157 19.1341 4.3025 2.0431 26.3160 2.7425 75.6038 1.3721 6.2086 1.9498 7.3321 0.8178 5.8440 11.7160 10.9509 6.1782 5.5700 8.9240 6.2385 0.1283 15.4353 21.1802 0.3065 4.1868 20.1881 45.6238 16.4264 3.3272 101.3975 19.6961 1.7324 29.7681 69.4771 16.2574 15.0812 38.3039 23.6546 3.4159 3.8974 15.3534 2.3232 6.2123 10.2902 10.5103 6.9868 39.8401 6.3107 7.5571 6.8346 7.0675 23.1545 5.3601 10.7714 0.8052 0.6228 5.2536 3.8821 4.5691 6.8492 25.0298 7.3441 241.5748 10.1374 104.6143 20.0515 17.6310 7.5582 5.5249 35.8894 1.1828 6.9561 12.8954 11.2682 172.2577 4.8850 59.1930 106.4662 54.6931 16.5680 40.3984 32.0911 30.8821 14.1698 45.0696 28.4017 45.8531 64.1820 36.4265 6.0062 43.3341 42.4724 63.4249 48.7470 0.7042 18.2409 1.4354 41.2103 10.9131 45.5581 8 8 7 7 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 -0.06 0.06 0.01 0.04 -0.05 0.21 -0.01 -0.02 0.03 0.01 -0.01 0.01 -0.02 0.00 -0.02 0.01 -0.03 0.03 -0.14 0.03 -0.02 0.00 -0.03 0.07 -0.09 0.02 0.04 -0.15 0.03 -0.04 0.02 0.02 -0.13 0.02 -0.04 0.08 0.01 -0.03 0.08 0.00 -0.02 0.03 0.01 -0.04 0.14 0.00 -0.02 0.03 0.02 -0.01 0.01 0.02 0.00 -0.04 0.14 0.02 -0.14 0.03 0.01 -0.04 0.04 0.03 -0.13 0.00 -0.01 0.09 0.06 0.03 -0.14 0.06 0.04 -0.19 0.05 -0.05 0.02 -0.18 0.05 -0.07 -0.17 0.03 0.06 -0.11 0.04 0.11 -0.08 0.01 0.03 -0.23 0.06 -0.03 -0.13 0.03 -0.12 -0.03 0.03 -0.16 0.00 0.03 -0.18 0.05 -0.07 0.07 0.01 -0.04 0.09 0.01 -0.02 0.07 0.03 -0.09 0.18 -0.03 0.01 0.18 0.15 0.01 -0.08 0.20 0.02 -0.12 0.16 0.03 -0.22 0.03 0.00 -0.01 0.05 0.03 -0.17 0.07 0.05 -0.19 0.08 0.06 -0.27 -0.06 0.06 0.06 0.19 0.06 0.35 -0.25 0.07 -0.15 0.00 0.01 0.04 0.02 0.01 0.03 -0.01 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