Gaussian 09 GINC-KIMIK2023 CBGUSER 000218309 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.31259999999975 0 1 AuxInfo=1/0/N:24,25,26,27,12,20,21,22,23,7,8,11,13,9,10,19,14,6,15,16,17,18,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3/rA:55SOONNCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s4s7;s4s8;s4;s11;s5s12;s2;s5;s5;s1s15;s1s16;s3s14;s15;s16;s17;s18;s20;s21;s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14294.inp" -scrdir="/scratch/" chk=000218309.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218309 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 32 16 16 14 14 12 12 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 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 17 18 6 14 19 55 9 10 11 13 15 16 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 13 39 40 41 42 19 43 44 17 20 18 21 22 23 45 46 24 47 25 48 26 49 27 50 26 51 27 52 53 54 1.7497 1.7497 1.4528 1.4365 1.4321 0.9864 1.5014 1.5004 1.5006 1.4883 1.4257 1.4276 1.5348 1.5337 1.1088 1.5351 1.103 1.1113 1.5344 1.1117 1.1045 1.1113 1.1126 1.1131 1.1115 1.5368 1.111 1.1131 1.5372 1.1075 1.1137 1.1149 1.1156 1.5325 1.1009 1.1097 1.4118 1.4109 1.4109 1.4104 1.392 1.3926 1.1061 1.1052 1.3967 1.087 1.3961 1.0906 1.3994 1.0918 1.3988 1.0917 1.397 1.0902 1.3976 1.0904 1.087 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 17 6 19 9 9 10 13 13 15 2 2 2 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 4 4 4 12 12 37 11 11 11 13 13 39 5 5 5 12 12 41 2 2 2 19 19 43 5 5 17 5 5 18 1 1 15 1 1 16 3 3 3 14 14 45 15 15 24 16 16 25 17 17 26 18 18 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 25 25 25 26 26 26 27 27 27 18 14 55 10 11 11 15 16 16 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 19 43 44 43 44 44 17 20 20 18 21 21 15 22 22 16 23 23 14 45 46 45 46 46 24 47 47 25 48 48 26 49 49 27 50 50 26 51 51 27 52 52 24 53 53 25 54 54 101.5667 116.1028 109.2479 110.973 110.511 111.1818 118.6433 118.6243 121.0693 109.1629 102.9879 109.574 110.866 111.8313 112.0258 110.6298 111.2033 108.7088 110.2587 109.8657 106.0575 110.6052 108.8978 110.5979 110.148 110.6446 105.8273 109.8007 112.9056 107.7781 110.0557 109.0955 107.0837 109.9573 107.8272 112.8542 109.071 110.091 106.9096 108.8893 113.239 108.3687 110.4053 109.2955 106.5473 110.8553 110.7022 109.4757 110.7192 110.2554 104.6594 113.7157 108.0675 107.9152 110.7394 110.3587 105.6827 110.1777 111.2369 101.6135 112.4888 111.2265 109.5909 120.0902 121.6415 118.2439 120.088 121.6153 118.2766 120.6906 117.7662 121.4615 120.7174 117.7828 121.4436 110.7087 103.3474 108.3937 112.2724 112.0326 109.6822 120.0281 120.939 119.0319 120.06 120.8604 119.0717 119.6961 120.4138 119.8887 119.6822 120.4025 119.9144 120.9921 119.2682 119.7383 120.9422 119.2718 119.7839 119.5588 120.0552 120.386 119.5779 120.0783 120.3432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 18 18 17 17 14 14 14 6 6 6 55 55 55 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 2 2 2 8 8 8 28 28 28 2 2 2 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 2 2 2 43 43 43 44 44 44 5 5 20 20 5 5 17 17 5 5 21 21 5 5 18 18 1 1 15 15 1 1 16 16 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 20 20 51 51 21 21 52 52 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 17 18 18 6 6 6 14 14 14 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 15 22 16 23 7 8 28 19 43 44 14 45 46 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 12 41 42 12 41 42 17 20 17 20 18 21 18 21 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 13 39 40 13 39 40 13 39 40 5 41 42 5 41 42 5 41 42 3 45 46 3 45 46 3 45 46 1 22 1 22 24 47 24 47 1 23 1 23 25 48 25 48 26 49 26 49 27 50 27 50 26 51 26 51 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 54 29.1934 -154.0465 -28.5589 154.1273 82.1329 -160.0189 -40.6463 80.3618 -45.0897 -161.6484 -47.4185 -167.8252 75.8354 60.4497 -62.7672 179.1731 -175.7321 61.051 -57.0087 -60.4452 -179.2564 62.8973 176.1207 57.3095 -60.5369 160.0773 -76.6947 41.2863 -76.2249 47.0031 164.9841 84.9254 -38.4519 -152.298 -80.544 156.0788 42.2327 162.0343 -16.1365 -32.8648 148.9643 -161.3431 16.9959 33.5533 -148.1077 167.465 -69.654 46.7447 54.6911 177.5721 -66.0292 -71.116 51.765 168.1637 -171.2244 -50.0487 65.8401 -54.581 66.5947 -177.5165 71.1174 -167.707 -51.8182 -57.1485 67.7284 -175.0567 179.4232 -55.6999 61.515 62.881 -172.2421 -55.0272 57.0525 175.0972 -67.8929 -63.3797 54.665 171.675 179.9609 -61.9944 55.0155 -167.8979 68.8243 -46.0485 67.1959 -56.0818 -170.9546 -49.689 -172.9668 72.1604 -171.8178 -49.9098 66.7573 -48.5498 73.3582 -169.9747 66.7904 -171.3017 -54.6345 66.9052 -178.1635 -54.2198 -168.3582 -53.4269 70.5168 -44.984 69.9472 -166.1091 -2.7792 -179.4181 175.4531 -1.1858 178.1574 -2.1916 -0.0461 179.6049 1.5333 178.7476 -176.8606 0.3537 -177.5578 3.4767 0.8104 -178.1551 -175.1517 4.4103 1.582 -178.856 176.0045 -3.647 -1.2887 179.0599 0.8773 -179.5473 -178.7803 0.7952 -1.0488 179.4762 177.9351 -1.5399 -0.7276 179.3359 179.7081 -0.2284 1.0493 -179.2242 -179.2975 0.429 -0.4922 179.444 179.9343 -0.1294 0.1092 -179.6166 179.5815 -0.1443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 330 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 19040 LenP2D= 57047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.39D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00286 0.00300 0.00508 0.00540 0.00631 0.00753 0.00909 0.01032 0.01087 0.01184 0.01374 0.01509 0.01576 0.01779 0.01799 0.01865 0.01972 0.02002 0.02074 0.02092 0.02108 0.02116 0.02119 0.02129 0.02131 0.02138 0.02145 0.02152 0.02155 0.02161 0.02316 0.03009 0.03208 0.03706 0.04014 0.04205 0.04386 0.04759 0.04783 0.04917 0.04963 0.05025 0.05188 0.05339 0.05367 0.05547 0.05644 0.05839 0.05843 0.05910 0.06065 0.06354 0.07622 0.07854 0.07957 0.08211 0.08809 0.09017 0.09108 0.09349 0.09426 0.09902 0.11368 0.11570 0.12150 0.12347 0.12914 0.13647 0.13748 0.13781 0.14040 0.15379 0.15759 0.15981 0.15992 0.15995 0.15999 0.16000 0.16031 0.16084 0.16193 0.16444 0.18956 0.19664 0.20603 0.20878 0.21968 0.22020 0.22092 0.22255 0.22590 0.22711 0.22796 0.23740 0.24106 0.24486 0.24996 0.25035 0.26232 0.27406 0.27735 0.27983 0.28600 0.28848 0.29032 0.29263 0.29551 0.29646 0.31302 0.31829 0.32083 0.32138 0.32210 0.32291 0.32340 0.32376 0.32432 0.32439 0.32473 0.32493 0.32520 0.32639 0.32721 0.32931 0.33054 0.33184 0.33243 0.33340 0.33379 0.33665 0.33781 0.34136 0.34593 0.34612 0.34774 0.34848 0.35154 0.35192 0.35273 0.35627 0.38059 0.39827 0.39931 0.40730 0.41196 0.41308 0.41407 0.42859 0.44166 0.44991 0.45159 0.46010 0.46091 0.46388 0.46678 0.49340 0.53111 0.61167 RFO step: Lambda=-4.90677792D-08. 1 2 3 0.00195496 0.00000185 0.00000000 0.00000072 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 3.46161 3.46178 2.80002 2.79571 2.76768 1.87985 2.80686 2.80698 2.80226 2.79877 2.69972 2.70144 2.91323 2.90005 2.10646 2.91710 2.09199 2.08856 2.91544 2.08855 2.08937 2.12375 2.08958 2.08482 2.12421 2.91659 2.12428 2.09519 2.93671 2.08637 2.08673 2.09087 2.08924 2.90289 2.09612 2.08552 2.69415 2.69318 2.69318 2.69131 2.66126 2.66156 2.08658 2.10224 2.66817 2.06337 2.66763 2.06267 2.67119 2.07011 2.67106 2.07015 2.66393 2.07012 2.66418 2.06995 2.06808 2.06813 1.72208 2.00451 1.85355 1.93712 1.94944 1.97170 2.06083 2.06532 2.13993 1.94696 1.86169 1.91362 1.91869 1.91041 1.91181 1.92327 1.94040 1.89246 1.90898 1.91043 1.88772 1.93442 1.89251 1.92071 1.91149 1.91775 1.88612 1.93645 1.94195 1.89242 1.90745 1.91461 1.86963 1.94212 1.90418 1.93374 1.90146 1.90987 1.87081 1.97676 1.94852 1.87131 1.90673 1.89643 1.85938 1.92795 1.93593 1.89255 1.90869 1.94010 1.85760 2.02435 1.87529 1.88230 1.90829 1.91198 1.85395 1.91260 1.94802 1.82667 1.94829 1.91791 1.90650 2.12406 2.11729 2.04175 2.12486 2.11544 2.04279 2.10552 2.05323 2.12033 2.10547 2.05403 2.11990 1.92457 1.85445 1.93286 1.93138 1.92637 1.89285 2.11988 2.09940 2.06391 2.12002 2.09785 2.06530 2.10517 2.07738 2.10033 2.10472 2.07773 2.10045 2.10479 2.07884 2.09945 2.10421 2.07880 2.10006 2.07321 2.09827 2.11168 2.07364 2.09804 2.11150 0.53950 -2.69790 -0.53366 2.69992 1.38363 -2.80415 -0.73550 1.51328 -0.65403 -2.71401 -0.73329 -2.82702 1.40404 1.03355 -1.09415 3.13723 -3.03224 1.12324 -0.92856 -1.01813 -3.11665 1.11090 3.05993 0.96141 -1.09423 2.92079 -1.20133 0.82898 -1.16386 0.99721 3.02752 1.46316 -0.67726 -2.66926 -1.48611 2.65666 0.66466 2.88543 -0.24190 -0.45724 2.69862 -2.87943 0.24725 0.46373 -2.69278 3.02381 -1.13985 0.93318 0.96230 3.08183 -1.12833 -1.13838 0.98115 3.05417 -3.06406 -0.96540 1.09425 -0.95054 1.14812 -3.07541 1.14930 -3.03523 -0.97558 -1.00724 1.14048 -3.09772 3.13782 -0.99764 1.04733 1.07247 -3.06299 -1.01801 0.98119 3.08132 -1.16162 -1.10612 0.99400 3.03425 3.10781 -1.07525 0.96499 -2.95233 1.21151 -0.82233 1.14709 -0.97226 -3.00609 -0.87493 -2.99428 1.25507 -2.97232 -0.84937 1.17569 -0.83691 1.28604 -2.97209 1.20910 -2.95114 -0.92608 0.98329 3.02994 -1.15785 -3.13274 -1.08609 1.00930 -1.01475 1.03190 3.12729 -0.13101 3.11011 2.99690 -0.04516 3.13501 -0.00759 0.00704 -3.13556 0.11940 -3.11770 -3.00787 0.03822 -3.12752 0.02094 -0.00016 -3.13489 -2.99564 0.11983 0.04929 -3.11842 3.00118 -0.11478 -0.04762 3.11960 0.02758 -3.12895 -3.11303 0.01363 -0.02909 3.12907 3.10576 -0.01926 -0.01341 3.12164 -3.12853 0.00652 0.01735 -3.12039 3.13299 -0.00476 -0.02436 3.12382 3.13234 -0.00266 0.02034 -3.12513 -3.13802 -0.00031 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00001 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00008 0.00002 0.00014 0.00007 -0.00017 0.00004 0.00000 -0.00011 0.00015 -0.00007 0.00014 -0.00002 -0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00003 0.00007 0.00002 -0.00008 -0.00001 0.00004 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00001 -0.00005 0.00003 0.00006 -0.00006 -0.00005 -0.00003 0.00013 -0.00002 -0.00003 0.00000 0.00011 -0.00001 -0.00006 -0.00006 -0.00001 0.00004 0.00002 0.00006 0.00018 -0.00006 -0.00020 0.00001 -0.00020 0.00014 0.00003 0.00013 0.00002 -0.00011 0.00016 -0.00001 0.00002 0.00003 -0.00014 -0.00007 0.00012 -0.00005 -0.00007 0.00010 -0.00002 -0.00008 -0.00001 -0.00005 0.00006 -0.00001 -0.00007 0.00006 0.00002 -0.00007 -0.00002 0.00004 0.00004 -0.00001 0.00001 0.00006 -0.00007 0.00001 0.00009 -0.00010 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00020 -0.00026 0.00011 0.00027 0.00012 0.00015 0.00024 -0.00057 -0.00072 -0.00064 -0.00044 -0.00045 -0.00039 -0.00002 -0.00007 0.00002 -0.00004 -0.00009 0.00000 0.00003 0.00011 0.00005 0.00018 0.00025 0.00019 0.00089 0.00088 0.00088 0.00087 0.00086 0.00087 0.00030 0.00017 0.00021 0.00004 -0.00009 -0.00005 0.00057 0.00053 0.00081 0.00077 -0.00066 -0.00066 -0.00092 -0.00091 0.00019 0.00025 0.00017 0.00007 0.00013 0.00005 0.00009 0.00015 0.00007 -0.00009 -0.00011 -0.00012 -0.00010 -0.00013 -0.00013 -0.00016 -0.00019 -0.00019 0.00002 0.00006 0.00004 -0.00001 0.00003 0.00001 0.00004 0.00008 0.00006 0.00002 -0.00006 -0.00009 0.00000 -0.00009 -0.00011 0.00007 -0.00001 -0.00004 0.00041 0.00043 0.00028 0.00039 0.00041 0.00027 0.00039 0.00041 0.00026 -0.00267 -0.00253 -0.00258 -0.00263 -0.00249 -0.00253 -0.00277 -0.00263 -0.00268 0.00065 0.00060 0.00063 0.00077 0.00072 0.00075 0.00061 0.00056 0.00059 -0.00021 -0.00015 -0.00018 -0.00012 0.00012 0.00020 0.00008 0.00017 0.00040 0.00022 0.00039 0.00022 -0.00019 -0.00035 -0.00019 -0.00034 0.00009 0.00011 0.00004 0.00005 -0.00025 -0.00021 -0.00008 -0.00005 0.00003 0.00004 -0.00005 -0.00004 0.00002 -0.00004 0.00017 0.00011 0.00008 0.00005 0.00007 0.00004 -0.00009 -0.00005 -0.00013 -0.00009 -0.00011 -0.00008 -0.00013 -0.00010 0.00012 0.00008 0.00019 0.00015 3.46162 3.46181 2.80008 2.79564 2.76775 1.87977 2.80685 2.80690 2.80223 2.79871 2.69968 2.70136 2.91324 2.90002 2.10643 2.91712 2.09199 2.08856 2.91551 2.08855 2.08938 2.12375 2.08960 2.08482 2.12418 2.91657 2.12430 2.09521 2.93671 2.08636 2.08672 2.09085 2.08925 2.90282 2.09615 2.08553 2.69415 2.69328 2.69319 2.69141 2.66129 2.66158 2.08657 2.10223 2.66816 2.06337 2.66763 2.06268 2.67120 2.07010 2.67110 2.07014 2.66395 2.07013 2.66419 2.06996 2.06808 2.06813 1.72216 2.00453 1.85369 1.93719 1.94927 1.97174 2.06083 2.06522 2.14009 1.94688 1.86183 1.91361 1.91868 1.91036 1.91183 1.92323 1.94040 1.89249 1.90905 1.91045 1.88764 1.93441 1.89256 1.92075 1.91146 1.91775 1.88608 1.93645 1.94196 1.89238 1.90748 1.91467 1.86958 1.94207 1.90414 1.93387 1.90144 1.90983 1.87082 1.97687 1.94851 1.87125 1.90667 1.89642 1.85942 1.92797 1.93599 1.89273 1.90863 1.93990 1.85761 2.02414 1.87543 1.88233 1.90842 1.91199 1.85384 1.91276 1.94800 1.82669 1.94832 1.91777 1.90643 2.12418 2.11724 2.04168 2.12496 2.11542 2.04272 2.10551 2.05319 2.12038 2.10546 2.05397 2.11996 1.92460 1.85437 1.93284 1.93141 1.92641 1.89284 2.11989 2.09946 2.06384 2.12003 2.09793 2.06520 2.10517 2.07738 2.10033 2.10472 2.07772 2.10045 2.10483 2.07881 2.09945 2.10426 2.07875 2.10006 2.07316 2.09831 2.11169 2.07359 2.09808 2.11151 0.53930 -2.69815 -0.53355 2.70019 1.38375 -2.80401 -0.73526 1.51271 -0.65474 -2.71466 -0.73373 -2.82747 1.40366 1.03353 -1.09422 3.13726 -3.03228 1.12315 -0.92856 -1.01810 -3.11655 1.11094 3.06010 0.96166 -1.09404 2.92168 -1.20045 0.82986 -1.16299 0.99807 3.02838 1.46346 -0.67709 -2.66905 -1.48607 2.65656 0.66461 2.88600 -0.24136 -0.45643 2.69939 -2.88010 0.24659 0.46281 -2.69369 3.02400 -1.13960 0.93335 0.96237 3.08196 -1.12828 -1.13830 0.98129 3.05424 -3.06415 -0.96551 1.09413 -0.95064 1.14800 -3.07555 1.14913 -3.03542 -0.97577 -1.00722 1.14054 -3.09768 3.13781 -0.99761 1.04735 1.07251 -3.06291 -1.01795 0.98122 3.08126 -1.16171 -1.10613 0.99391 3.03413 3.10788 -1.07527 0.96495 -2.95193 1.21193 -0.82205 1.14748 -0.97184 -3.00583 -0.87455 -2.99387 1.25533 -2.97499 -0.85190 1.17312 -0.83954 1.28355 -2.97462 1.20632 -2.95377 -0.92876 0.98395 3.03054 -1.15722 -3.13197 -1.08538 1.01005 -1.01414 1.03246 3.12788 -0.13123 3.10996 2.99673 -0.04527 3.13513 -0.00739 0.00712 -3.13539 0.11980 -3.11747 -3.00748 0.03844 -3.12771 0.02059 -0.00035 -3.13524 -2.99554 0.11994 0.04933 -3.11837 3.00093 -0.11500 -0.04770 3.11955 0.02761 -3.12891 -3.11308 0.01359 -0.02907 3.12902 3.10594 -0.01916 -0.01333 3.12169 -3.12847 0.00655 0.01726 -3.12044 3.13286 -0.00484 -0.02448 3.12374 3.13222 -0.00276 0.02046 -3.12505 -3.13783 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.008178 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.000670e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 17 18 6 14 19 55 9 10 11 13 15 16 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 13 39 40 41 42 19 43 44 17 20 18 21 22 23 45 46 24 47 25 48 26 49 27 50 26 51 27 52 53 54 1.8318 1.8319 1.4817 1.4794 1.4646 0.9948 1.4853 1.4854 1.4829 1.481 1.4286 1.4295 1.5416 1.5346 1.1147 1.5437 1.107 1.1052 1.5428 1.1052 1.1056 1.1238 1.1058 1.1032 1.1241 1.5434 1.1241 1.1087 1.554 1.1041 1.1042 1.1064 1.1056 1.5361 1.1092 1.1036 1.4257 1.4252 1.4252 1.4242 1.4083 1.4084 1.1042 1.1125 1.4119 1.0919 1.4117 1.0915 1.4135 1.0955 1.4135 1.0955 1.4097 1.0955 1.4098 1.0954 1.0944 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 6 19 9 9 10 13 13 15 2 2 2 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 4 4 4 12 12 37 11 11 11 13 13 39 5 5 5 12 12 41 2 2 2 19 19 43 5 5 17 5 5 18 1 1 15 1 1 16 3 3 3 14 14 45 15 15 24 16 16 25 17 17 26 18 18 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 25 25 25 26 26 26 27 27 27 18 14 55 10 11 11 15 16 16 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 19 43 44 43 44 44 17 20 20 18 21 21 15 22 22 16 23 23 14 45 46 45 46 46 24 47 47 25 48 48 26 49 49 27 50 50 26 51 51 27 52 52 24 53 53 25 54 54 98.6681 114.85 106.2004 110.9888 111.6947 112.97 118.0771 118.3344 122.6092 111.5525 106.6671 109.6424 109.9328 109.4586 109.5389 110.1954 111.1765 108.43 109.3765 109.4599 108.1584 110.834 108.4329 110.0488 109.5206 109.8787 108.0666 110.9502 111.2654 108.4278 109.2886 109.6991 107.1221 111.2755 109.1012 110.7951 108.9458 109.4274 107.1897 113.2602 111.6422 107.2182 109.2478 108.6576 106.5348 110.4635 110.9209 108.4354 109.3598 111.1596 106.4329 115.9864 107.4461 107.8478 109.3372 109.5481 106.2236 109.584 111.613 104.6603 111.6286 109.888 109.2342 121.6998 121.3118 116.9837 121.7457 121.2056 117.0434 120.6375 117.6417 121.4857 120.6344 117.6874 121.4615 110.2698 106.252 110.7445 110.6597 110.3727 108.4522 121.46 120.2865 118.2535 121.468 120.1978 118.3331 120.6173 119.0254 120.3403 120.5913 119.0452 120.3471 120.5958 119.1088 120.2898 120.5622 119.1065 120.3244 118.7861 120.2222 120.9906 118.8109 120.2086 120.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 18 18 17 17 14 14 14 6 6 6 55 55 55 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 16 16 16 13 13 16 16 13 13 15 15 2 2 2 8 8 8 28 28 28 2 2 2 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 2 2 2 43 43 43 44 44 44 5 5 20 20 5 5 17 17 5 5 21 21 5 5 18 18 1 1 15 15 1 1 16 16 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 20 20 51 51 21 21 52 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 17 18 18 6 6 6 14 14 14 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 15 22 16 23 7 8 28 19 43 44 14 45 46 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 12 41 42 12 41 42 17 20 17 20 18 21 18 21 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 13 39 40 13 39 40 13 39 40 5 41 42 5 41 42 5 41 42 3 45 46 3 45 46 3 45 46 1 22 1 22 24 47 24 47 1 23 1 23 25 48 25 48 26 49 26 49 27 50 27 50 26 51 26 51 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 30.911 -154.5781 -30.5765 154.694 79.2762 -160.6662 -42.1413 86.7046 -37.4729 -155.5016 -42.0144 -161.9762 80.4458 59.2182 -62.6902 179.7502 -173.7346 64.3571 -53.2026 -58.3347 -178.5711 63.6497 175.3209 55.0846 -62.6946 167.349 -68.831 47.497 -66.6842 57.1358 173.4638 83.833 -38.8042 -152.9371 -85.1477 152.2151 38.0822 165.3228 -13.8597 -26.1979 154.6195 -164.9794 14.1663 26.5695 -154.2848 173.2514 -65.3084 53.467 55.1357 176.5759 -64.6487 -65.2245 56.2157 174.9912 -175.5576 -55.3132 62.696 -54.4618 65.7826 -176.2083 65.8498 -173.9058 -55.8967 -57.7107 65.3449 -177.4865 179.7837 -57.1607 60.0079 61.4481 -175.4963 -58.3277 56.2183 176.5464 -66.556 -63.3762 56.9519 173.8495 178.0644 -61.6075 55.2901 -169.1562 69.4142 -47.1162 65.7235 -55.7062 -172.2365 -50.1299 -171.5596 71.9101 -170.3014 -48.6652 67.3622 -47.9515 73.6846 -170.2879 69.2761 -169.0878 -53.0604 56.3386 173.603 -66.34 -179.493 -62.2286 57.8285 -58.141 59.1234 179.1805 -7.5064 178.1964 171.7099 -2.5873 179.6226 -0.4349 0.4031 -179.6544 6.8411 -178.6308 -172.3385 2.1896 -179.1936 1.1995 -0.0093 -179.6162 -171.6373 6.8659 2.8243 -178.6725 171.9552 -6.5766 -2.7282 178.74 1.5802 -179.2756 -178.3634 0.7807 -1.6668 179.2823 177.9472 -1.1037 -0.7684 178.8568 -179.2518 0.3734 0.9943 -178.7851 179.5069 -0.2724 -1.396 178.9818 179.47 -0.1523 1.1656 -179.0568 -179.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.1728 -0.2145 3.2130 3.4271 -196.7268 -159.9413 -170.6466 3.2195 25.5200 0.4970 -20.9552 15.8302 5.1250 3.2195 25.5200 0.4970 -170.7184 -10.2808 -3.7086 -25.0557 62.4753 126.7274 11.2088 0.2187 -23.1029 -9.5209 -22987.7473 -3193.5332 -1076.0747 493.6380 1619.4559 -133.3799 -95.0952 -188.7971 -92.7292 -3890.1024 -3859.8755 -787.0456 -154.0412 92.1334 -14.9166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:24,25,26,27,12,20,21,22,23,7,8,11,13,9,10,19,14,6,15,16,17,18,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3/rA:55SOONNCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s4s7;s4s8;s4;s11;s5s12;s2;s5;s5;s1s15;s1s16;s3s14;s15;s16;s17;s18;s20;s21;s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3254637 0.0590260 0.0530576 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= 310 310 311 311 311 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 18840 LenP2D= 56393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.87D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 310 311 311 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1511.03598928632 -1511.11842428784 -0.082435001525 -1511.42624220832 -0.307817920479 -1511.45008577228 -0.023843563963 -1511.53025036058 -0.080164588297 -1511.53286322399 -0.002612863406 -1511.53307364821 -0.000210424228 -1511.53315847266 -0.000084824446 -1511.53316795979 -0.000009487129 -1511.53334369154 -0.000175731746 -1511.53335711774 -0.000013426205 -1511.53335638484 0.000000732900 -1511.53335735673 -0.000000971892 -1511.53335736710 -0.000000010371 -1511.53335736829 -0.000000001187 -1511.53335736848 -0.000000000193 -1511.53335736845 0.000000000037 -1511.53335736854 -0.000000000093 -1511.53335737 18 1.505785457859e+03 -8.553867073327e+03 3.028307511731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 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. 4.61398958e-01 -8.44068426e-02 1.26409612e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 7 7 6 6 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 -0.047814019 -0.002000060 0.006363002 -0.005264177 0.002009981 -0.016739641 0.005994528 -0.004537006 -0.023905266 0.003562028 -0.011599662 0.015088763 0.003190191 -0.000045840 0.005399181 -0.006155678 0.006191750 -0.008272311 -0.001470408 0.003337028 0.002187031 -0.004798991 -0.002070867 0.000210478 -0.005957352 0.009708794 -0.003674096 -0.009769401 0.009544962 -0.007812245 0.003086266 0.013238029 -0.009450360 0.001349088 0.002441836 -0.002589258 -0.009856018 -0.000730361 -0.000081008 0.011908757 0.005724622 -0.000461553 0.006118928 0.006785397 0.006272760 0.006659782 -0.006758374 0.006099936 0.013666625 -0.010105714 -0.002508568 0.012452548 0.011652886 -0.002572401 0.008942981 0.003024496 0.006345001 0.003307035 0.003209440 0.002115486 0.005526591 -0.002388466 0.003286989 -0.004564974 -0.006545867 -0.005117091 -0.005147233 0.005789061 -0.004764525 0.005974592 -0.010828453 0.000027684 0.004717934 0.011408977 -0.000126072 -0.002516441 -0.009204541 -0.003105916 -0.002716983 0.009388196 -0.002658780 -0.003605603 -0.002651818 0.002971295 0.002079613 -0.001519344 0.003131858 -0.001124704 -0.005126218 -0.000660626 0.001271765 -0.001276545 0.005496053 0.001503431 -0.002467666 0.001428854 0.000246343 -0.005774316 0.001731182 0.000453037 -0.003442317 -0.002019594 0.004263757 0.000126364 0.003184499 0.001032371 -0.003287270 0.005379443 0.001959101 -0.004875077 0.000857898 0.001196971 -0.000625672 -0.003301935 -0.001407033 -0.000134946 0.002802212 0.003933734 -0.006756767 0.005212923 -0.000448018 0.003080245 -0.004339470 0.000663818 -0.002864530 -0.004642766 0.002677459 0.001318590 0.006203602 0.007574556 -0.004417796 0.005236141 -0.003373036 0.001516448 0.005523179 -0.001949635 0.000310070 0.008947656 0.002713041 0.000430302 0.001663568 -0.001748002 0.001146142 0.001108586 -0.002349118 0.001375572 -0.000417572 -0.002317406 -0.001527763 -0.000523645 0.002456142 -0.002894996 0.000062259 0.002116804 0.002852822 0.000016744 -0.001705749 -0.004655072 -0.001824331 -0.002104202 0.004486841 -0.001752978 -0.004435633 0.001014472 -0.001032257 0.047814019 0.006699345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1511.55208914517 -1511.55211756045 -0.000028415283 -1511.55211718393 0.000000376521 -1511.55224027194 -0.000123088015 -1511.55225048336 -0.000010211415 -1511.55224886745 0.000001615905 -1511.55225070225 -0.000001834791 -1511.55225074730 -0.000000045055 -1511.55225074800 -0.000000000698 -1511.55225074809 -0.000000000093 -1511.55225074813 -0.000000000037 -1511.55225075 11 1.504818086826e+03 -8.491327320406e+03 2.997495516253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 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. (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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-0.041303 -0.039729 -0.015320 0.006800 0.028622 0.033791 0.059916 0.062295 0.078214 0.082101 0.085199 0.090243 0.091354 0.092949 0.097997 0.100566 0.103391 0.104203 0.114070 0.116305 0.122480 0.123751 0.128515 0.131170 0.135165 0.136995 0.141856 0.142993 0.145962 0.146997 0.152662 0.155299 0.156613 0.162602 0.166347 0.171917 0.172046 0.175884 0.185378 0.187893 0.191172 0.195584 0.201930 0.205524 0.209025 0.212065 0.216652 0.223750 0.224992 0.229668 0.234064 0.235249 0.246459 0.248274 0.252604 0.257706 0.265514 0.266118 0.271963 0.277819 0.287150 0.290480 0.297781 0.303766 0.309710 0.313757 0.316116 0.322396 0.325633 0.327906 0.330776 0.339039 0.342326 0.346234 0.347772 0.351663 0.353074 0.356305 0.359218 0.365076 0.367473 0.368606 0.377512 0.380330 0.382381 0.388675 0.391761 0.392542 0.395877 0.400196 0.403275 0.406184 0.410829 0.414667 0.419575 0.423890 0.432188 0.437374 0.443124 0.450674 0.456278 0.461106 0.467967 0.469651 0.473639 0.478922 0.480938 0.505947 0.510857 0.518163 0.525036 0.533589 0.537126 0.540772 0.553110 0.557545 0.566935 0.578823 0.591296 0.600348 0.613414 0.623276 0.629767 0.646575 0.650212 0.660081 0.667974 0.680592 0.685952 0.699855 0.733181 0.739048 0.754269 0.764320 0.781492 0.790038 0.820285 0.827597 0.837203 0.852214 0.860142 0.861577 0.871193 0.879476 0.881049 0.886680 0.906433 0.910478 0.923257 0.927571 0.941159 0.944110 0.953177 0.956191 0.964553 0.985356 0.992489 0.995812 1.003656 1.012703 1.026452 1.027909 1.038159 1.049761 1.052237 1.072437 1.086679 1.091898 1.098085 1.111763 1.115570 1.128704 1.141847 1.145151 1.149634 1.157602 1.164540 1.169990 1.179698 1.188376 1.201298 1.217085 1.223202 1.240591 1.256093 1.276331 1.308797 1.331492 1.347386 1.374049 1.408538 1.442654 1.481651 1.485972 1.492751 1.594550 1.617227 1.642820 1.733842 5.126198 5.161249 5.273054 7.523051 22.277010 22.329897 22.441070 22.478682 22.526279 22.538545 22.562489 22.566892 22.577929 22.581883 22.586310 22.601119 22.615489 22.653012 22.656593 22.665073 22.671047 22.681777 22.685056 22.698161 22.781403 22.783872 31.547244 31.559820 41.485627 41.539360 191.793431 121.095829 29.118169 29.119134 22.046652 22.048961 15.956178 15.956170 15.959967 15.958377 15.958091 15.959732 15.954113 15.954098 15.958245 15.958248 15.958113 15.954836 15.954856 15.954459 15.955583 15.954433 15.955535 15.956263 15.955968 15.955972 15.956140 15.956014 18.391872 17.451807 17.459284 17.472653 2.395649 2.597130 1.801085 1.699686 1.518782 1.632039 1.457972 1.708655 1.601846 1.631414 1.441287 1.657478 1.668373 1.700099 1.816289 1.735107 1.500437 1.581896 1.460745 1.563491 1.474443 1.471076 1.450068 1.632048 1.184421 1.280292 1.203310 1.311310 1.283043 1.243972 1.309897 1.276364 1.260391 1.329884 1.184534 1.298465 1.285311 1.300255 1.200309 1.267768 1.324917 1.409485 1.431511 1.331309 1.309048 1.199404 1.215189 1.285257 1.424656 1.284953 1.084047 1.342670 1.294308 1.445422 1.375530 1.169558 1.373512 1.447411 1.384839 1.546267 1.537755 1.373330 2.017248 1.987739 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2.069647 2.126411 2.216732 2.350446 2.159278 1.945901 2.077938 2.171902 2.374407 2.028005 2.026040 2.071111 2.192793 1.735911 1.932794 2.086331 1.882217 2.163865 3.249015 3.321717 2.543389 2.508089 2.263876 2.020246 2.372233 2.288442 2.683568 2.065636 2.322202 2.527461 2.607418 2.317745 2.246008 2.344424 2.550751 2.594591 2.927810 2.811119 2.544539 2.797967 2.555206 2.630908 2.747127 2.847065 2.882800 2.875065 2.989203 2.817228 2.927140 2.900475 2.918694 2.973043 2.956274 2.933566 2.829187 2.805321 2.968909 2.885587 2.816285 2.813524 2.780250 2.951458 2.751036 2.984758 2.809958 2.667825 2.699336 2.727217 2.920375 2.731958 2.833019 2.656454 2.742189 2.807276 2.697666 2.776773 2.851910 2.827691 2.857275 2.834787 2.801546 2.780479 2.848834 2.793169 2.835438 2.933498 2.855633 2.889421 2.950308 3.177646 3.083181 2.979775 3.093593 3.927769 3.799168 4.691192 5.186962 13.849124 13.875038 13.874481 29.824202 57.408532 57.409519 57.408659 57.408785 57.412526 57.407399 57.406823 57.404444 57.396618 57.409300 57.406032 57.386878 57.399594 57.387077 57.377022 57.395594 57.386465 57.393917 57.390716 57.402165 57.382883 57.384191 80.072427 80.069635 105.852618 105.844274 495.361987 1.504818086826D+03 PT10891S 2017-11-29T11:23:44.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74100 1.22741 0.97720 1.00701 1.07610 0.85574 1.79782 1.78989 1.81090 0.21065 0.21145 0.20870 0.69888 0.60155 0.86299 0.50766 0.22428 0.90823 1.13233 0.85941 0.93992 0.90908 0.97976 1.28933 1.16783 0.16522 0.44735 0.38839 1.13230 0.85955 0.94457 0.88973 1.13539 1.33623 0.98698 0.36862 0.53401 0.24372 1.15954 0.83070 0.83908 0.79510 0.89908 1.10160 0.96914 0.07795 0.26889 0.13769 1.15909 0.83114 0.80512 0.76418 1.06647 0.94175 1.08691 0.28174 0.02288 0.28853 1.17445 0.81404 0.74595 0.52883 0.81949 0.88517 0.84487 0.03139 0.08283 0.04119 1.17426 0.81415 0.72468 0.63008 0.88439 0.89413 0.89814 0.11694 0.16008 0.14139 1.17426 0.81413 0.72441 0.63975 0.86215 0.92830 0.88345 0.08108 0.20923 0.15448 1.17435 0.81418 0.73023 0.63488 0.83913 0.92500 0.86096 0.08002 0.19579 0.13048 1.17433 0.81419 0.72935 0.63728 0.90996 0.85109 0.86941 0.13080 0.13038 0.12244 1.17434 0.81415 0.73040 0.63615 0.81662 0.92691 0.88233 0.02278 0.22713 0.12142 1.17426 0.81412 0.72359 0.62812 0.85314 0.93191 0.88753 0.03157 0.22565 0.13098 1.17432 0.81420 0.72817 0.69024 0.80718 0.96208 0.85905 0.05616 0.28364 0.13294 1.17438 0.81413 0.75054 0.58908 0.73810 0.91994 0.94877 0.04667 0.11395 0.23407 1.17434 0.81394 0.76274 0.28957 0.91793 0.84795 0.82364 -0.21770 -0.05475 0.14349 1.17433 0.81395 0.76246 0.28731 0.91193 0.85390 0.82475 -0.20662 -0.07354 0.14884 1.17425 0.81387 0.74055 0.65104 0.88361 0.90164 0.86499 0.00971 0.09242 0.24988 1.17425 0.81386 0.74031 0.65479 0.89002 0.89674 0.86335 0.02356 0.07529 0.25404 1.17439 0.81430 0.75032 0.57223 0.95864 0.90942 0.73275 0.22244 0.11712 0.05048 1.17429 0.81406 0.75018 0.50646 0.91733 0.90886 0.82384 0.18235 -0.00497 0.24805 1.17430 0.81405 0.75048 0.50600 0.92337 0.90774 0.81783 0.16393 -0.00980 0.24722 1.17434 0.81405 0.75223 0.52144 0.93045 0.90381 0.80061 0.20264 -0.02286 0.20537 1.17434 0.81405 0.75220 0.52153 0.92943 0.90700 0.79878 0.20464 -0.02862 0.20820 1.17437 0.81410 0.75260 0.53046 0.91284 0.92204 0.79096 0.05413 0.11636 0.20389 1.17437 0.81410 0.75244 0.53382 0.91095 0.92739 0.78754 0.04358 0.12641 0.20914 1.17436 0.81416 0.75314 0.51266 0.90181 0.92475 0.80340 0.01244 0.13004 0.22420 1.17436 0.81416 0.75328 0.51353 0.90358 0.92633 0.79954 0.02297 0.11474 0.22652 0.51971 0.28782 0.51581 0.29122 0.50661 0.26587 0.50638 0.26310 0.51330 0.28135 0.51469 0.30526 0.51424 0.27010 0.51540 0.26909 0.51443 0.30335 0.51501 0.29448 0.51406 0.27910 0.51586 0.24198 0.51107 0.25668 0.51093 0.25005 0.51037 0.24550 0.51859 0.30105 0.51058 0.24621 0.51370 0.27169 0.51817 0.29388 0.52105 0.23439 0.51959 0.24727 0.51608 0.23385 0.51618 0.23392 0.51895 0.25292 0.51862 0.25185 0.51925 0.24574 0.51924 0.24593 0.48579 0.16686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O N N C C 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 0.282548 -0.278624 -0.431101 -0.078773 -0.247807 0.031782 -0.438243 -0.471242 -0.385022 -0.369234 -0.352236 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0.38868 0.39176 0.39254 0.39588 0.40020 0.40328 0.40618 0.41083 0.41467 0.41957 0.42389 0.43219 0.43737 0.44312 0.45067 0.45628 0.46111 0.46797 0.46965 0.47364 0.47892 0.48094 0.50595 0.51086 0.51816 0.52504 0.53359 0.53713 0.54077 0.55311 0.55755 0.56693 0.57882 0.59130 0.60035 0.61341 0.62328 0.62977 0.64657 0.65021 0.66008 0.66797 0.68059 0.68595 0.69986 0.73318 0.73905 0.75427 0.76432 0.78149 0.79004 0.82029 0.82760 0.83720 0.85221 0.86014 0.86158 0.87119 0.87948 0.88105 0.88668 0.90643 0.91048 0.92326 0.92757 0.94116 0.94411 0.95318 0.95619 0.96455 0.98536 0.99249 0.99581 1.00366 1.01270 1.02645 1.02791 1.03816 1.04976 1.05224 1.07244 1.08668 1.09190 1.09809 1.11176 1.11557 1.12870 1.14185 1.14515 1.14963 1.15760 1.16454 1.16999 1.17970 1.18838 1.20130 1.21709 1.22320 1.24059 1.25609 1.27633 1.30880 1.33149 1.34739 1.37405 1.40854 1.44265 1.48165 1.48597 1.49275 1.59455 1.61723 1.64282 1.73384 5.12620 5.16125 5.27305 7.52305 22.27701 22.32990 22.44107 22.47868 22.52628 22.53854 22.56249 22.56689 22.57793 22.58188 22.58631 22.60112 22.61549 22.65301 22.65659 22.66507 22.67105 22.68178 22.68506 22.69816 22.78140 22.78387 31.54724 31.55982 41.48563 41.53936 191.79343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09642 -18.77077 -18.74892 -14.04325 -13.99872 -9.96047 -9.95953 -9.95658 -9.94936 -9.94614 -9.94423 -9.93984 -9.93930 -9.93292 -9.93062 -9.92786 -9.91104 -9.91039 -9.91013 -9.90922 -9.90866 -9.90799 -9.90569 -9.90533 -9.90456 -9.90147 -9.89945 -7.69815 -5.72121 -5.71658 -5.70712 -0.94075 -0.91290 -0.89016 -0.85292 -0.78612 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74105 1.22733 0.97824 1.00673 1.07959 0.88373 1.79563 1.78875 1.81117 0.21136 0.21199 0.20906 0.66433 0.58098 0.86081 0.52836 0.27686 0.93343 1.13241 0.85936 0.94296 0.92743 0.94395 1.29717 1.16134 0.17120 0.46835 0.40107 1.13237 0.85949 0.94757 0.90551 1.14557 1.31193 0.97676 0.37612 0.52021 0.26873 1.15942 0.83083 0.83098 0.77006 0.89884 1.15063 0.95598 0.05438 0.30474 0.10577 1.15909 0.83114 0.80627 0.75899 1.03920 0.94243 1.11186 0.24254 0.03221 0.31053 1.17448 0.81405 0.74385 0.53436 0.78341 0.89341 0.85695 0.00654 0.09445 0.04773 1.17427 0.81415 0.72467 0.63107 0.87840 0.90026 0.89234 0.11272 0.16149 0.14010 1.17426 0.81414 0.72435 0.63963 0.85685 0.93271 0.88487 0.07304 0.21549 0.14864 1.17434 0.81419 0.73009 0.63445 0.83587 0.92861 0.86105 0.06811 0.20729 0.12573 1.17433 0.81421 0.72909 0.63923 0.90966 0.85915 0.86289 0.12814 0.13869 0.11618 1.17434 0.81418 0.73032 0.62786 0.81524 0.92611 0.88489 0.01151 0.22434 0.12627 1.17426 0.81414 0.72286 0.63617 0.84642 0.93590 0.88805 0.03739 0.22960 0.13315 1.17430 0.81420 0.72807 0.68968 0.80110 0.96892 0.86653 0.05030 0.28092 0.13581 1.17442 0.81414 0.74860 0.60173 0.74772 0.92308 0.91564 0.07104 0.12734 0.19698 1.17436 0.81400 0.76198 0.30862 0.91781 0.83870 0.81992 -0.24296 -0.03955 0.15046 1.17436 0.81400 0.76210 0.30653 0.90042 0.85651 0.82019 -0.19736 -0.09255 0.15405 1.17436 0.81391 0.73668 0.67542 0.85600 0.88482 0.85059 0.00162 0.10672 0.24473 1.17436 0.81390 0.73653 0.67655 0.87467 0.86625 0.85060 0.02451 0.08219 0.24655 1.17442 0.81431 0.74737 0.58240 0.95635 0.90637 0.72310 0.21747 0.11437 0.05556 1.17432 0.81408 0.74931 0.52030 0.91039 0.90310 0.82053 0.17940 -0.00587 0.25815 1.17432 0.81408 0.74964 0.52167 0.91773 0.89869 0.81768 0.17515 -0.00549 0.25697 1.17438 0.81408 0.75296 0.53610 0.92738 0.89462 0.79503 0.18952 -0.02180 0.21091 1.17438 0.81408 0.75292 0.53616 0.92218 0.90052 0.79443 0.20066 -0.03421 0.21187 1.17440 0.81412 0.75277 0.54119 0.90899 0.91496 0.78439 0.06269 0.10481 0.20808 1.17440 0.81412 0.75295 0.54084 0.90037 0.92522 0.78258 0.03752 0.12615 0.20837 1.17439 0.81418 0.75283 0.52472 0.89388 0.92085 0.79862 0.01199 0.13566 0.22546 1.17439 0.81418 0.75293 0.52488 0.89587 0.92018 0.79702 0.04105 0.10427 0.22694 0.51721 0.30562 0.51397 0.29586 0.50933 0.26494 0.50944 0.26443 0.51230 0.28168 0.51003 0.31897 0.51654 0.26571 0.51874 0.25672 0.50988 0.31971 0.51043 0.31484 0.51608 0.27460 0.51643 0.24287 0.51304 0.25067 0.51414 0.24518 0.51458 0.24030 0.51420 0.30276 0.51331 0.24208 0.51419 0.26953 0.51461 0.30212 0.51926 0.24002 0.51932 0.24075 0.51422 0.24149 0.51426 0.24179 0.51618 0.25770 0.51600 0.25673 0.51537 0.25202 0.51538 0.25219 0.48042 0.16980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O N N C C 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 0.210600 -0.305248 -0.444247 -0.061630 -0.234274 0.050767 -0.429470 -0.463970 -0.379732 -0.371571 -0.335054 -0.417939 -0.509820 -0.320691 0.496660 0.501751 -0.344852 -0.346111 -0.291715 -0.323708 -0.320443 -0.273166 -0.272978 -0.266395 -0.262528 -0.252569 -0.251714 0.177174 0.190171 0.225730 0.226129 0.206020 0.170994 0.217748 0.224549 0.170411 0.174731 0.209324 0.240697 0.236291 0.240674 0.245115 0.183038 0.244612 0.216277 0.183264 0.240717 0.239929 0.244286 0.243953 0.226120 0.227263 0.232609 0.232435 0.349783 0.00000 3.54487148e-01 2.13744450e-02 1.39516908e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9010 0.0543 3.5462 3.6592 -198.1813 -160.2990 -172.7988 2.9413 29.1757 0.0133 -21.0883 16.7940 4.2942 2.9413 29.1757 0.0133 -145.8603 -6.5146 -3.8651 -37.6499 70.4458 155.6486 10.7793 5.4773 -20.3347 -16.9625 -23515.3445 -3252.1709 -1015.4487 607.1532 1905.9554 -16.7443 -105.5357 -131.6098 -113.2642 -4085.9494 -4069.9510 -806.8504 -228.3101 120.7911 45.8688 0 -1511.5522507 7.455E-9 1.799E-5 -15.6786034,12.4859417,3.1926617,2.1867626,21.6914412,0.0098785 C01 [X(C22H28N2O2S1)] 0.3544871 0.0213744 1.3951691 @ 0.000012214 -0.000001166 0.000013456 0.000028185 -0.000012720 0.000025388 -0.000029927 0.000018062 -0.000042708 0.000011449 -0.000021002 -0.000027509 -0.000000343 0.000019534 -0.000057640 -0.000008457 -0.000006928 -0.000043898 -0.000008849 -0.000002757 -0.000004695 0.000020545 0.000004704 0.000005528 0.000001897 0.000000381 0.000008268 -0.000035565 -0.000004222 0.000048290 0.000019266 0.000023013 -0.000018992 0.000036503 0.000005607 -0.000001153 -0.000008941 0.000004347 0.000006804 -0.000043766 -0.000019990 -0.000037495 -0.000031535 0.000075309 0.000034430 0.000001927 -0.000074314 0.000037934 -0.000011804 -0.000000269 0.000002475 -0.000002145 -0.000002704 0.000000130 0.000016801 0.000021805 0.000024023 0.000039986 -0.000030801 0.000012878 0.000028071 0.000024573 0.000000148 -0.000019168 -0.000004033 0.000004721 -0.000019144 -0.000001106 -0.000008584 0.000007019 0.000014669 0.000017647 0.000015073 -0.000009047 -0.000002256 -0.000015294 -0.000027432 0.000006710 -0.000022098 0.000022996 -0.000012608 -0.000002816 0.000003779 0.000002158 0.000009453 0.000013000 -0.000011013 0.000006054 0.000002117 -0.000001987 -0.000004672 -0.000011612 -0.000007001 -0.000000724 -0.000004269 -0.000007712 -0.000000805 0.000010734 0.000001294 -0.000005770 0.000002563 -0.000002619 -0.000003109 -0.000000185 -0.000001075 0.000002972 0.000009101 -0.000011095 -0.000003270 -0.000005242 -0.000001156 0.000000597 0.000009324 -0.000003030 -0.000010263 0.000000022 0.000003878 -0.000020529 -0.000003705 -0.000005183 -0.000003941 0.000012763 0.000008958 0.000000783 -0.000003131 0.000005611 0.000009888 0.000009021 0.000004838 0.000012235 -0.000006551 -0.000007171 -0.000003490 -0.000013281 -0.000006890 -0.000009848 0.000000592 -0.000000012 -0.000000375 -0.000007748 0.000013362 0.000005921 0.000006882 0.000001496 -0.000000709 -0.000001718 0.000014311 0.000001081 -0.000001307 0.000001104 0.000001963 -0.000007224 0.000017111 0.000004331 0.000006682 -0.000005570 0.000001803 -0.000006948 0.000012585 0.000003980 0.000004727 -0.000008844 0.000027362 -0.000034899 0.000002364 356.31259999999975 AuxInfo=1/0/N:24,25,26,27,12,20,21,22,23,7,8,11,13,9,10,19,14,6,15,16,17,18,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3/rA:55SOONNCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s4s7;s4s8;s4;s11;s5s12;s2;s5;s5;s1s15;s1s16;s3s14;s15;s16;s17;s18;s20;s21;s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000218309 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.31259999999975 0 1 AuxInfo=1/0/N:24,25,26,27,12,20,21,22,23,7,8,11,13,9,10,19,14,6,15,16,17,18,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3/rA:55SOONNCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s4s7;s4s8;s4;s11;s5s12;s2;s5;s5;s1s15;s1s16;s3s14;s15;s16;s17;s18;s20;s21;s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5402.inp" -scrdir="/scratch/" chk=000218309-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218309 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 32 16 16 14 14 12 12 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 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000091 0.072542 0.023245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.639841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2477.4614875410 334 772 334 103 103 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 55 55 55 1.00e+00 60 F C22H28N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:24,25,26,27,12,20,21,22,23,7,8,11,13,9,10,19,14,6,15,16,17,18,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3/rA:55SOONNCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s4s7;s4s8;s4;s11;s5s12;s2;s5;s5;s1s15;s1s16;s3s14;s15;s16;s17;s18;s20;s21;s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3254637 0.0590260 0.0530576 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= 24753 NPrTT= 123906 LenC2= 18840 LenP2D= 56393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.87D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 311 311 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1511.07697291874 -1511.13951095949 -0.062538040742 -1511.44311672978 -0.303605770299 -1511.44110469194 0.002012037847 -1511.54922192544 -0.108117233504 -1511.55195327475 -0.002731349308 -1511.55222737604 -0.000274101292 -1511.55232287640 -0.000095500358 -1511.55233349898 -0.000010622582 -1511.55227523017 0.000058268808 -1511.55228614853 -0.000010918360 -1511.55228569563 0.000000452908 -1511.55228627686 -0.000000581230 -1511.55228628876 -0.000000011902 -1511.55228628944 -0.000000000685 -1511.55228628955 -0.000000000111 -1511.55228628966 -0.000000000106 -1511.55228629 17 1.504817999533e+03 -8.491327327749e+03 2.997495554385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523208 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= 630000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 7.47D+02 1.49D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.90D+02 2.76D+00. 165 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 1.32D+00 1.71D-01. 165 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 9.78D-04 2.27D-03. 95 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.22D-07 2.32D-05. 7 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 2.81D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 6.38D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 765 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.421 -5.881 335.784 -26.909 7.247 178.168 530.119 -9.177 649.517 -71.069 22.619 312.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9679.100S 2017-11-29T12:04:20.000+01:00 -88.09642 -18.77077 -18.74892 -14.04326 -13.99871 -9.96048 -9.95953 -9.95658 -9.94936 -9.94614 -9.94423 -9.93985 -9.93930 -9.93293 -9.93062 -9.92785 -9.91104 -9.91039 -9.91012 -9.90921 -9.90867 -9.90800 -9.90568 -9.90533 -9.90456 -9.90147 -9.89945 -7.69815 -5.72122 -5.71658 -5.70712 -0.94075 -0.91290 -0.89016 -0.85291 -0.78612 -0.78354 -0.73981 -0.73149 -0.70975 -0.69526 -0.69196 -0.68213 -0.67193 -0.66264 -0.63653 -0.61496 -0.58958 -0.57418 -0.57334 -0.55775 -0.54733 -0.54217 -0.53302 -0.50851 -0.50729 -0.49831 -0.46880 -0.45645 -0.44858 -0.44162 -0.43514 -0.43343 -0.42495 -0.42095 -0.41617 -0.41191 -0.40503 -0.40377 -0.39383 -0.38916 -0.38793 -0.38187 -0.37928 -0.37573 -0.37337 -0.35458 -0.35428 -0.34955 -0.34527 -0.33660 -0.33358 -0.33158 -0.32308 -0.32206 -0.31859 -0.31346 -0.30499 -0.30294 -0.29856 -0.29213 -0.28895 -0.27646 -0.27398 -0.26445 -0.26406 -0.23219 -0.23154 -0.22487 -0.20449 -0.20080 -0.17593 -0.15970 -0.05057 -0.04131 -0.03973 -0.01532 0.00680 0.02862 0.03378 0.05992 0.06230 0.07822 0.08210 0.08518 0.09024 0.09135 0.09295 0.09799 0.10057 0.10339 0.10420 0.11407 0.11630 0.12247 0.12374 0.12852 0.13117 0.13517 0.13700 0.14185 0.14300 0.14596 0.14699 0.15266 0.15530 0.15661 0.16261 0.16634 0.17191 0.17204 0.17588 0.18538 0.18789 0.19118 0.19558 0.20192 0.20552 0.20903 0.21206 0.21664 0.22374 0.22500 0.22967 0.23406 0.23525 0.24646 0.24827 0.25259 0.25771 0.26550 0.26614 0.27197 0.27783 0.28718 0.29046 0.29778 0.30376 0.30969 0.31373 0.31609 0.32238 0.32563 0.32790 0.33077 0.33904 0.34233 0.34624 0.34777 0.35167 0.35307 0.35630 0.35921 0.36507 0.36748 0.36860 0.37753 0.38033 0.38238 0.38867 0.39174 0.39255 0.39588 0.40021 0.40327 0.40617 0.41081 0.41467 0.41958 0.42390 0.43219 0.43737 0.44313 0.45068 0.45628 0.46112 0.46797 0.46963 0.47364 0.47892 0.48093 0.50595 0.51084 0.51816 0.52505 0.53357 0.53710 0.54076 0.55312 0.55750 0.56693 0.57882 0.59129 0.60033 0.61341 0.62327 0.62977 0.64658 0.65017 0.66009 0.66798 0.68057 0.68593 0.69982 0.73318 0.73905 0.75428 0.76431 0.78148 0.79003 0.82028 0.82760 0.83721 0.85223 0.86015 0.86156 0.87119 0.87947 0.88105 0.88668 0.90643 0.91048 0.92325 0.92756 0.94117 0.94409 0.95317 0.95618 0.96455 0.98536 0.99248 0.99580 1.00365 1.01269 1.02644 1.02792 1.03817 1.04977 1.05223 1.07245 1.08668 1.09190 1.09808 1.11177 1.11556 1.12872 1.14185 1.14516 1.14964 1.15760 1.16455 1.17000 1.17969 1.18838 1.20124 1.21708 1.22320 1.24059 1.25611 1.27634 1.30879 1.33148 1.34736 1.37405 1.40854 1.44267 1.48164 1.48596 1.49273 1.59455 1.61720 1.64284 1.73384 5.12622 5.16126 5.27307 7.52306 22.27701 22.32990 22.44107 22.47868 22.52627 22.53854 22.56249 22.56689 22.57793 22.58189 22.58631 22.60112 22.61549 22.65301 22.65659 22.66507 22.67105 22.68178 22.68506 22.69816 22.78140 22.78387 31.54725 31.55982 41.48563 41.53936 191.79343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O N N C C 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 0.210610 -0.305171 -0.444253 -0.061757 -0.234091 0.050366 -0.429548 -0.463482 -0.379409 -0.371776 -0.334847 -0.418082 -0.510049 -0.320817 0.496474 0.501642 -0.344855 -0.346064 -0.291579 -0.323652 -0.320498 -0.273209 -0.272925 -0.266413 -0.262473 -0.252520 -0.251710 0.177278 0.190198 0.225727 0.226042 0.205964 0.170949 0.217683 0.224566 0.170413 0.174686 0.209311 0.240741 0.236337 0.240684 0.245223 0.183054 0.244638 0.216249 0.183236 0.240710 0.239975 0.244313 0.243943 0.226115 0.227243 0.232586 0.232449 0.349776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N N C C C C C C C C C C C C C C C C C C C C C C 0.210610 -0.305171 -0.094478 -0.061757 -0.234091 0.227644 -0.013623 -0.031475 0.009223 0.023204 0.049150 0.058996 -0.024143 0.106874 0.496474 0.501642 -0.344855 -0.346064 0.107906 -0.082942 -0.080523 -0.028896 -0.028982 -0.040298 -0.035230 -0.019934 -0.019261 0.00000 -3.64759482e-01 -1.55103630e-01 1.38425398e+00 3.30421013e+02 -5.88068682e+00 3.35783929e+02 -2.69088677e+01 7.24741479e+00 1.78167801e+02 -6.0457 -0.0013 -0.0010 0.0017 3.5979 7.6492 12.8308 13.6729 22.1995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1295 13.4711 22.0947 30.0205 38.0546 45.0054 60.0568 86.0949 100.5553 101.3860 123.1408 152.7919 170.4837 182.3322 203.8865 223.6723 234.7016 237.8791 247.8147 265.4020 320.1929 328.1014 334.3506 353.2033 365.2589 373.9817 408.4228 416.5772 434.2110 436.6377 447.3489 457.9974 465.2081 483.8279 493.2853 499.9439 516.9778 530.7956 553.8752 583.7551 600.2453 627.4261 659.0763 676.6788 715.8717 719.3557 742.8886 746.6577 749.1330 765.1847 772.4694 808.4151 813.6658 834.6814 839.1331 843.2729 850.2125 859.7941 902.7735 922.5971 924.6887 935.0329 945.2350 966.5036 967.9868 982.0421 989.1120 999.6297 1016.7776 1024.9744 1036.8211 1038.1745 1043.6694 1045.1509 1051.9526 1067.1364 1092.6990 1096.4846 1099.8786 1117.4400 1123.9754 1130.3421 1137.4775 1141.6955 1144.5143 1169.3719 1174.8269 1177.2743 1179.1636 1202.9812 1228.3104 1238.4287 1247.8693 1250.4093 1258.7142 1275.2025 1281.9204 1288.1771 1291.4015 1295.9666 1305.5538 1315.7968 1320.1400 1332.2162 1345.3106 1353.0434 1355.9100 1359.3716 1367.9670 1375.3549 1379.1981 1381.2546 1384.2083 1397.9967 1426.9780 1431.5054 1442.7040 1451.7964 1462.0440 1464.6781 1466.8656 1468.8495 1471.2965 1480.0526 1482.5503 1494.2459 1505.8811 1565.5064 1584.3037 1586.0600 1612.4262 2809.0891 2813.1056 2830.0576 2920.5930 2943.1178 2979.8045 2993.8481 2996.4545 2997.1435 3006.7304 3019.6974 3028.2041 3044.0075 3053.1204 3060.1248 3064.7802 3073.3229 3077.0634 3078.5066 3132.9138 3133.5014 3141.4427 3142.1711 3164.9946 3165.9661 3179.1031 3183.7963 3506.0270 3.4414 5.5587 4.7555 4.9055 4.6105 5.8970 5.3086 3.8602 3.5637 3.3217 4.7793 3.1129 4.6131 4.1093 2.5804 2.1713 4.0410 2.7230 3.8799 4.7618 4.4889 3.8411 3.0323 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