Gaussian 09 GINC-KIMIK2073 CBGUSER 000289941 EM64L-G09RevD.01 12-Apr-2018 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 302.2221999999998 0 1 AuxInfo=1/0/N:21,24,17,22,23,14,15,19,20,12,13,8,18,16,10,6,7,9,11,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,14.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCC3CCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s3s6;s4s6;s3;s1s3s7;s10;s10;s12;s13;s9;s14s15;s2s4;s16;s16;s18;s19;s20;s22s23;s6;s7;s8;s8;s9;s10;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25462.inp" -scrdir="/scratch/" chk=000289941.chk nprocshared=4 mem=3GB #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 000289941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 11 18 8 10 11 5 9 18 7 31 7 8 9 25 11 26 27 28 16 29 12 13 30 14 32 33 15 34 35 17 36 37 17 38 39 19 20 40 41 21 22 42 23 43 44 45 46 24 47 24 48 49 1.2114 1.2175 1.4867 1.4873 1.3965 1.4279 1.5106 1.4461 1.5002 1.0371 1.5608 1.5482 1.5521 1.1084 1.5452 1.1109 1.1103 1.1119 1.5137 1.1272 1.5427 1.543 1.1282 1.5346 1.1054 1.1061 1.534 1.1067 1.1058 1.5352 1.1061 1.1077 1.5352 1.1076 1.1065 1.4036 1.4021 1.106 1.1069 1.4905 1.3972 1.0908 1.3981 1.0871 1.1007 1.0993 1.1058 1.3986 1.0893 1.3981 1.0889 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 5 5 9 4 4 7 7 7 7 8 8 9 5 5 5 6 6 11 3 3 3 6 6 27 4 4 4 6 6 16 3 3 3 12 12 13 1 1 3 10 10 10 14 14 32 10 10 10 15 15 34 12 12 12 17 17 36 13 13 13 17 17 38 9 9 19 14 14 14 15 15 40 2 2 4 16 16 22 16 16 23 18 18 18 44 44 45 19 19 24 20 20 24 22 22 23 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 10 11 11 9 18 18 7 31 31 8 9 25 9 25 25 6 11 26 11 26 26 6 27 28 27 28 28 6 16 29 16 29 29 12 13 30 13 30 30 3 7 7 14 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 17 38 39 38 39 39 19 20 20 15 40 41 40 41 41 4 21 21 22 42 42 23 43 43 44 45 46 45 46 46 24 47 47 24 48 48 23 49 49 122.1156 113.9063 123.5641 110.4477 115.5518 116.944 107.5873 107.4178 109.9579 106.1583 104.7521 111.6956 112.7181 110.0708 111.2465 107.707 108.3729 111.9584 105.9803 113.4335 109.1118 105.6708 109.916 110.6436 111.1397 112.22 107.2806 104.7495 108.6424 108.8491 114.1245 110.8587 109.3984 110.5141 110.9155 106.2032 111.0457 109.0348 108.9814 124.5302 127.1528 108.2448 109.8373 110.675 109.9996 109.7632 110.2381 106.2735 109.9554 110.0564 110.7438 110.2187 109.897 105.901 111.3626 109.7303 109.8616 109.9786 109.8281 105.9356 111.4312 109.8548 109.6668 109.8623 109.9654 105.9112 118.4557 121.9893 119.548 111.3644 109.8896 109.7811 109.8798 109.7416 106.0449 117.596 125.0767 117.0636 120.1479 120.0861 119.7612 120.1011 120.4749 119.4231 111.7096 111.0158 111.6628 107.9824 105.9092 108.3336 120.1756 119.8156 120.0082 120.2299 119.8283 119.9415 119.7917 120.0884 120.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 9 9 18 18 5 5 5 18 18 18 5 5 9 9 4 4 4 31 31 31 8 8 8 9 9 9 25 25 25 7 7 7 9 9 9 25 25 25 7 7 7 8 8 8 25 25 25 5 5 6 6 26 26 4 4 6 6 29 29 3 3 3 13 13 13 30 30 30 3 3 3 12 12 12 30 30 30 10 10 10 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 9 9 20 20 9 9 19 19 2 2 2 4 4 4 16 16 42 42 16 16 43 43 19 19 47 47 20 20 48 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 9 9 9 9 9 9 18 18 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 27 28 6 27 28 12 13 30 12 13 30 1 7 1 7 7 31 7 31 6 16 29 6 16 29 2 21 2 21 6 11 26 6 11 26 5 11 26 5 11 26 5 11 26 3 27 28 3 27 28 3 27 28 4 16 29 4 16 29 4 16 29 1 3 1 3 1 3 19 20 19 20 19 20 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 17 36 37 17 36 37 17 36 37 17 38 39 17 38 39 17 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 22 42 22 42 23 43 23 43 44 45 46 44 45 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 -173.9313 66.0664 -52.2359 -1.0725 -121.0748 120.6229 -60.3211 63.2842 -178.4435 127.5179 -108.8768 9.3955 179.0533 1.9554 -8.2059 174.6961 21.2596 -97.0812 -114.3236 127.3356 -22.3809 99.954 -140.9969 112.5215 -125.1436 -6.0945 154.407 -31.1884 21.7673 -163.8281 -11.2736 102.9666 -136.6427 105.4177 -140.342 -19.9514 117.1499 1.3258 -118.3645 -2.3275 -118.1515 122.1581 -122.8627 121.3133 1.6229 -0.2586 118.9371 -120.9315 113.8657 -126.9387 -6.8073 -121.2979 -2.1022 118.0291 14.1494 -104.5417 131.3967 -100.826 140.4829 16.4213 134.9822 16.2912 -107.7705 65.6368 -117.3629 -178.9919 -1.9916 -56.51 120.4903 102.6008 -76.4315 -140.9448 40.0229 -16.1029 164.8647 -178.5244 60.1201 -57.0145 57.9455 -63.41 179.4554 -62.1484 176.4961 59.3615 178.9011 57.3018 -59.4519 -57.7989 -179.3982 63.8482 62.3267 -59.2726 -176.0262 -56.4297 -178.4379 65.4782 65.4711 -56.5371 -172.6209 -177.7968 60.195 -55.8888 56.0933 -65.8991 178.0871 177.5957 55.6033 -60.4105 -66.0575 171.95 55.9363 55.394 177.3877 -66.3507 177.2584 -60.7479 55.5137 -66.5334 55.4603 171.722 -55.2166 -177.2159 66.551 66.7715 -55.2278 -171.4609 -177.0376 60.9631 -55.27 -179.8756 -0.6823 -0.819 178.3743 179.8468 0.1813 0.8248 -178.8407 114.8743 -5.7184 -126.7269 -59.0647 -179.6574 59.3341 0.2544 179.986 -178.9416 0.7901 -0.2668 179.9355 179.4022 -0.3954 0.3083 -179.9762 -179.4228 0.2927 -0.3023 179.9823 179.4951 -0.2203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16324 LenP2D= 50979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.76D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00167 0.00212 0.00428 0.00476 0.00492 0.00522 0.00586 0.00629 0.00993 0.01051 0.01422 0.01527 0.01772 0.01844 0.01870 0.02056 0.02091 0.02104 0.02112 0.02114 0.02115 0.02119 0.02152 0.02694 0.03393 0.03519 0.03647 0.03757 0.03923 0.04124 0.04201 0.04327 0.04691 0.04769 0.04779 0.04812 0.04857 0.05183 0.05310 0.05372 0.05507 0.05554 0.05700 0.06052 0.06306 0.06581 0.06676 0.07340 0.07478 0.07483 0.07930 0.07956 0.08009 0.08056 0.08095 0.08109 0.08233 0.08386 0.08713 0.09056 0.10136 0.12015 0.12029 0.12115 0.14731 0.15774 0.15953 0.15991 0.15999 0.16001 0.16017 0.16018 0.16075 0.16350 0.16817 0.18230 0.19220 0.21186 0.22000 0.22007 0.22817 0.23014 0.23471 0.24217 0.24572 0.24858 0.25074 0.25619 0.26270 0.27035 0.27222 0.27385 0.27883 0.27952 0.28524 0.28680 0.28890 0.29094 0.29347 0.30801 0.30930 0.31295 0.31865 0.32403 0.32446 0.32544 0.32681 0.32849 0.32852 0.32910 0.32944 0.32977 0.32990 0.33016 0.33023 0.33032 0.33053 0.33098 0.33137 0.33246 0.33639 0.33776 0.34051 0.34724 0.34904 0.34954 0.35005 0.35208 0.36795 0.39149 0.41616 0.41700 0.41793 0.43339 0.45282 0.45789 0.45873 0.47417 0.86173 0.97279 RFO step: Lambda=-4.37395406D-08. 1 2 3 0.00184352 0.00000195 0.00000000 0.00000138 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.38855 2.40288 2.78696 2.79391 2.61915 2.71469 2.83632 2.64137 2.84519 1.95346 2.96875 2.95268 2.93852 2.08018 2.91557 2.08551 2.08899 2.09291 2.88569 2.08439 2.93055 2.92944 2.09559 2.92553 2.09783 2.09082 2.92494 2.09110 2.09729 2.92443 2.09177 2.09634 2.92438 2.09633 2.09151 2.68189 2.68108 2.09174 2.09763 2.86983 2.66654 2.07237 2.67190 2.07264 2.08984 2.07984 2.08211 2.67466 2.07049 2.67014 2.07096 2.07047 2.15280 1.99953 2.12996 1.92633 2.15696 2.14395 1.83646 1.90603 1.93288 1.83159 1.82946 1.95300 1.96575 1.92796 1.95086 1.85970 1.95590 1.90538 1.84505 2.00004 1.89839 1.83637 1.93374 1.93026 1.94728 1.93605 1.88090 1.75686 1.93800 1.85874 2.02707 1.96173 1.90980 1.95274 1.95754 1.82384 1.93904 1.89048 1.89461 2.19974 2.19463 1.88878 1.93171 1.91624 1.90939 1.90284 1.92840 1.87436 1.93027 1.91257 1.91750 1.93039 1.89986 1.87233 1.94518 1.91665 1.90457 1.92612 1.90577 1.86359 1.94383 1.90690 1.91511 1.90676 1.92584 1.86356 2.07071 2.13953 2.07193 1.93998 1.92178 1.90755 1.92204 1.90650 1.86433 2.09089 2.16047 2.03100 2.10722 2.07784 2.09803 2.10594 2.10012 2.07703 1.91995 1.89283 1.94355 1.88998 1.87456 1.94234 2.09695 2.09183 2.09440 2.09707 2.09200 2.09411 2.08725 2.09826 2.09767 3.03531 0.92833 -1.15618 -0.15110 -2.25808 1.94059 -1.18776 1.00477 3.05375 2.00192 -2.08873 -0.03976 -3.11746 0.03280 -0.02004 3.13023 0.54435 -1.53115 -2.25180 1.95590 -0.63893 1.51755 -2.68789 2.16026 -1.96644 0.11131 2.97728 -0.20619 0.22312 -2.96034 -0.20724 1.80290 -2.37605 1.85020 -2.42284 -0.31861 1.90114 -0.18260 -2.27282 -0.17322 -2.25695 1.93601 -2.29081 1.90864 -0.18158 0.19891 2.29697 -1.88894 2.17911 -2.00601 0.09127 -1.90895 0.18911 2.28639 0.46287 -1.63075 2.43444 -1.51864 2.67093 0.45293 2.58187 0.48825 -1.72975 1.23072 -1.91952 -3.03341 0.09954 -0.87757 2.25539 1.56722 -1.52532 -2.72318 0.46747 -0.47961 2.71104 -3.09551 1.08618 -0.96660 0.98502 -1.11648 3.11393 -1.09440 3.08729 1.03451 3.09490 0.96234 -1.09061 -0.98829 -3.12085 1.10939 1.08865 -1.04391 -3.09686 -0.97128 -3.11120 1.13480 1.13819 -1.00173 -3.03891 -3.08899 1.05427 -0.98291 0.97796 -1.13004 3.11554 3.10004 0.99205 -1.04557 -1.13024 3.04494 1.00733 0.96298 3.09774 -1.14268 3.09745 -1.05096 0.99180 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0.00004 -0.00002 -0.00001 -0.00008 0.00000 0.00002 0.00001 0.00006 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00013 -0.00010 -0.00003 0.00003 0.00002 -0.00007 0.00000 -0.00001 0.00003 -0.00002 -0.00007 0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00017 -0.00006 0.00004 -0.00016 0.00022 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00024 0.00026 0.00018 -0.00115 -0.00112 -0.00121 0.00198 0.00198 0.00183 0.00347 0.00347 0.00332 0.00083 0.00123 -0.00054 -0.00014 -0.00028 -0.00068 0.00003 -0.00037 0.00036 0.00034 0.00040 0.00004 0.00002 0.00008 -0.00028 -0.00040 0.00005 -0.00007 0.00013 0.00013 0.00017 0.00037 0.00037 0.00042 0.00011 0.00008 0.00019 0.00007 0.00004 0.00015 0.00000 -0.00003 0.00007 0.00058 0.00059 0.00056 0.00062 0.00063 0.00060 0.00064 0.00065 0.00062 -0.00023 -0.00057 -0.00035 -0.00024 -0.00059 -0.00037 -0.00019 -0.00053 -0.00031 -0.00038 -0.00078 -0.00036 -0.00076 -0.00050 -0.00090 0.00071 0.00051 0.00088 0.00068 0.00068 0.00048 0.00022 0.00028 0.00025 0.00020 0.00025 0.00023 0.00025 0.00030 0.00028 -0.00011 -0.00007 -0.00010 -0.00008 -0.00004 -0.00007 0.00001 0.00005 0.00003 -0.00019 -0.00014 -0.00019 -0.00019 -0.00014 -0.00019 -0.00022 -0.00017 -0.00022 -0.00010 -0.00009 -0.00010 -0.00019 -0.00019 -0.00020 -0.00010 -0.00010 -0.00011 0.00007 0.00010 0.00012 0.00003 0.00007 0.00008 0.00006 0.00010 0.00011 0.00007 0.00003 0.00000 0.00007 0.00002 -0.00001 0.00010 0.00005 0.00002 -0.00021 -0.00026 -0.00002 -0.00007 0.00022 0.00015 0.00002 -0.00005 -0.00302 -0.00270 -0.00284 -0.00290 -0.00257 -0.00271 -0.00001 -0.00003 0.00005 0.00003 0.00000 -0.00002 0.00007 0.00005 0.00003 0.00004 0.00005 0.00006 -0.00003 -0.00004 0.00000 -0.00001 2.38863 2.40292 2.78697 2.79394 2.61911 2.71470 2.83627 2.64135 2.84502 1.95339 2.96871 2.95271 2.93863 2.08016 2.91556 2.08553 2.08895 2.09294 2.88558 2.08440 2.93043 2.92955 2.09560 2.92552 2.09783 2.09083 2.92496 2.09109 2.09729 2.92447 2.09176 2.09634 2.92439 2.09631 2.09151 2.68186 2.68111 2.09173 2.09762 2.86984 2.66654 2.07236 2.67185 2.07265 2.08985 2.07985 2.08208 2.67463 2.07049 2.67015 2.07096 2.07047 2.15285 1.99944 2.12994 1.92638 2.15686 2.14390 1.83658 1.90606 1.93316 1.83157 1.82949 1.95300 1.96578 1.92787 1.95091 1.85972 1.95593 1.90547 1.84503 1.99995 1.89836 1.83633 1.93379 1.93031 1.94725 1.93600 1.88092 1.75689 1.93833 1.85862 2.02690 1.96172 1.90975 1.95277 1.95755 1.82378 1.93902 1.89062 1.89450 2.19971 2.19459 1.88885 1.93164 1.91629 1.90944 1.90281 1.92844 1.87433 1.93026 1.91249 1.91750 1.93040 1.89988 1.87239 1.94514 1.91666 1.90459 1.92610 1.90578 1.86362 1.94380 1.90690 1.91509 1.90677 1.92585 1.86358 2.07084 2.13943 2.07191 1.94001 1.92180 1.90748 1.92205 1.90649 1.86436 2.09088 2.16040 2.03108 2.10723 2.07783 2.09803 2.10597 2.10008 2.07704 1.91978 1.89277 1.94359 1.88983 1.87478 1.94246 2.09695 2.09183 2.09440 2.09706 2.09202 2.09409 2.08725 2.09826 2.09767 3.03555 0.92860 -1.15601 -0.15226 -2.25920 1.93938 -1.18578 1.00675 3.05558 2.00539 -2.08526 -0.03643 -3.11663 0.03403 -0.02057 3.13009 0.54407 -1.53183 -2.25177 1.95552 -0.63858 1.51789 -2.68748 2.16030 -1.96642 0.11139 2.97700 -0.20659 0.22317 -2.96041 -0.20711 1.80303 -2.37587 1.85057 -2.42247 -0.31819 1.90125 -0.18251 -2.27263 -0.17315 -2.25691 1.93615 -2.29081 1.90861 -0.18151 0.19949 2.29756 -1.88837 2.17973 -2.00538 0.09187 -1.90831 0.18977 2.28702 0.46264 -1.63132 2.43409 -1.51888 2.67034 0.45257 2.58168 0.48772 -1.73006 1.23033 -1.92030 -3.03378 0.09878 -0.87807 2.25448 1.56793 -1.52481 -2.72230 0.46815 -0.47893 2.71152 -3.09529 1.08646 -0.96635 0.98522 -1.11622 3.11415 -1.09415 3.08760 1.03479 3.09478 0.96226 -1.09071 -0.98837 -3.12089 1.10932 1.08866 -1.04386 -3.09683 -0.97146 -3.11134 1.13461 1.13800 -1.00187 -3.03911 -3.08921 1.05410 -0.98314 0.97787 -1.13013 3.11543 3.09985 0.99186 -1.04577 -1.13034 3.04485 1.00722 0.96304 3.09785 -1.14256 3.09749 -1.05090 0.99188 -1.14234 0.99247 3.03524 -0.96625 -3.10091 1.13995 1.14183 -0.99283 -3.03517 -3.09760 1.05092 -0.99141 -3.09824 0.02818 -0.00359 3.12283 3.09359 -0.06307 0.00088 3.12741 1.68219 -0.38156 -2.52462 -1.41556 2.80387 0.66082 0.00370 -3.13783 -3.12255 0.01911 0.00172 3.13894 -3.12500 0.01221 -0.00104 -3.14026 3.14048 0.00127 -0.00164 3.13757 -3.13885 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.009166 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.697073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 11 18 8 10 11 5 9 18 7 31 7 8 9 25 11 26 27 28 16 29 12 13 30 14 32 33 15 34 35 17 36 37 17 38 39 19 20 40 41 21 22 42 23 43 44 45 46 24 47 24 48 49 1.264 1.2716 1.4748 1.4785 1.386 1.4366 1.5009 1.3978 1.5056 1.0337 1.571 1.5625 1.555 1.1008 1.5429 1.1036 1.1054 1.1075 1.527 1.103 1.5508 1.5502 1.1089 1.5481 1.1101 1.1064 1.5478 1.1066 1.1098 1.5475 1.1069 1.1093 1.5475 1.1093 1.1068 1.4192 1.4188 1.1069 1.11 1.5187 1.4111 1.0966 1.4139 1.0968 1.1059 1.1006 1.1018 1.4154 1.0957 1.413 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 5 5 9 4 4 7 7 7 7 8 8 9 5 5 5 6 6 11 3 3 3 6 6 27 4 4 4 6 6 16 3 3 3 12 12 13 1 1 3 10 10 10 14 14 32 10 10 10 15 15 34 12 12 12 17 17 36 13 13 13 17 17 38 9 9 19 14 14 14 15 15 40 2 2 4 16 16 22 16 16 23 18 18 18 44 44 45 19 19 24 20 20 24 22 22 23 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 10 11 11 9 18 18 7 31 31 8 9 25 9 25 25 6 11 26 11 26 26 6 27 28 27 28 28 6 16 29 16 29 29 12 13 30 13 30 30 3 7 7 14 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 17 38 39 38 39 39 19 20 20 15 40 41 40 41 41 4 21 21 22 42 42 23 43 43 44 45 46 45 46 46 24 47 47 24 48 48 23 49 49 123.3464 114.5645 122.0375 110.3703 123.5848 122.8391 105.2217 109.2076 110.7461 104.9422 104.8202 111.8989 112.6294 110.4637 111.7761 106.5531 112.065 109.1701 105.7137 114.5941 108.7698 105.2165 110.7952 110.5956 111.5707 110.9278 107.7676 100.6605 111.039 106.4981 116.1423 112.3988 109.4233 111.8837 112.1585 104.4985 111.0988 108.3164 108.553 126.0356 125.7432 108.2192 110.6791 109.7925 109.4 109.0249 110.4895 107.3926 110.5961 109.5821 109.8648 110.6031 108.8542 107.2766 111.4507 109.8161 109.1238 110.3587 109.1927 106.7757 111.373 109.2571 109.7277 109.2496 110.3423 106.7743 118.6431 122.5858 118.713 111.1527 110.1096 109.2946 110.125 109.2346 106.8184 119.7995 123.7858 116.3677 120.7346 119.0513 120.2084 120.6616 120.3281 119.0048 110.0052 108.4513 111.3572 108.2881 107.4044 111.2877 120.1466 119.8531 120.0003 120.1533 119.8628 119.9834 119.5906 120.2217 120.1876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 9 9 18 18 5 5 5 18 18 18 5 5 9 9 4 4 4 31 31 31 8 8 8 9 9 9 25 25 25 7 7 7 9 9 9 25 25 25 7 7 7 8 8 8 25 25 25 5 5 6 6 26 26 4 4 6 6 29 29 3 3 3 13 13 13 30 30 30 3 3 3 12 12 12 30 30 30 10 10 10 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 9 9 20 20 9 9 19 19 2 2 2 4 4 4 16 16 42 42 16 16 43 43 19 19 47 47 20 20 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 9 9 9 9 9 9 18 18 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 27 28 6 27 28 12 13 30 12 13 30 1 7 1 7 7 31 7 31 6 16 29 6 16 29 2 21 2 21 6 11 26 6 11 26 5 11 26 5 11 26 5 11 26 3 27 28 3 27 28 3 27 28 4 16 29 4 16 29 4 16 29 1 3 1 3 1 3 19 20 19 20 19 20 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 17 36 37 17 36 37 17 36 37 17 38 39 17 38 39 17 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 22 42 22 42 23 43 23 43 44 45 46 44 45 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 173.9105 53.1897 -66.2443 -8.6576 -129.3784 111.1876 -68.0536 57.569 174.9668 114.7018 -119.6756 -2.2778 -178.6174 1.8796 -1.148 179.3489 31.1889 -87.7282 -129.0184 112.0646 -36.6081 86.949 -154.0046 123.774 -112.6688 6.3776 170.5854 -11.8139 12.784 -169.6153 -11.8739 103.2988 -136.1375 106.0087 -138.8186 -18.2548 108.9271 -10.462 -130.223 -9.9249 -129.314 110.925 -131.2537 109.3572 -10.4038 11.3966 131.6065 -108.2281 124.854 -114.936 5.2293 -109.3745 10.8354 131.0008 26.5204 -93.435 139.4832 -87.0115 153.033 25.9513 147.93 27.9745 -99.1072 70.5149 -109.9802 -173.8017 5.7032 -50.2809 129.2241 89.7949 -87.3941 -156.0268 26.7841 -27.4799 155.3311 -177.3596 62.2335 -55.3823 56.4376 -63.9693 178.4148 -62.7043 176.8888 59.273 177.3245 55.1379 -62.4872 -56.625 -178.8116 63.5633 62.375 -59.8116 -177.4368 -55.6501 -178.2587 65.0195 65.2135 -57.3952 -174.117 -176.9862 60.4052 -56.3167 56.0331 -64.7463 178.507 177.6195 56.8401 -59.9067 -64.7582 174.4624 57.7157 55.1744 177.4876 -65.4706 177.4711 -60.2158 56.8261 -65.4547 56.8585 173.9003 -55.3661 -177.6703 65.3143 65.4177 -56.8865 -173.9019 -177.4854 60.2103 -56.805 -177.5042 1.6297 -0.2046 178.9293 177.2367 -3.6225 0.0495 179.1903 96.5552 -21.7074 -144.4875 -80.9396 160.7977 38.0177 0.2123 -179.7828 -178.9116 1.0933 0.0984 179.8489 -179.0537 0.6968 -0.0614 -179.9257 179.9336 0.0693 -0.0926 179.7718 -179.8428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 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AuxInfo=1/0/N:21,24,17,22,23,14,15,19,20,12,13,8,18,16,10,6,7,9,11,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,14.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCC3CCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s3s6;s4s6;s3;s1s3s7;s10;s10;s12;s13;s9;s14s15;s2s4;s16;s16;s18;s19;s20;s22s23;s6;s7;s8;s8;s9;s10;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901159 0.000000 2.362155 4.834294 0.000000 4.218392 2.310211 3.632105 0.000000 3.185706 3.637580 3.375828 1.436552 0.000000 3.708136 4.010439 2.413715 2.352503 2.466304 0.000000 2.501267 4.452333 2.374558 2.338011 1.505612 1.570993 0.000000 3.620387 4.149275 1.474793 3.155535 3.398371 1.562490 2.485002 0.000000 4.754463 2.860041 3.593260 1.500918 2.411947 1.554996 2.477045 2.594052 0.000000 2.923109 5.758632 1.478475 4.929639 4.702059 3.844334 3.798464 2.599631 4.960247 0.000000 1.263967 5.004924 1.385994 3.307717 2.528344 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5.025155 4.430849 4.045853 5.025265 3.301800 4.853926 4.965370 4.345425 6.225826 6.315961 6.856199 3.003819 4.147573 1.787689 0.000000 5.406438 2.388690 3.874654 2.099922 3.293638 2.223014 3.369296 2.667089 1.103012 5.060884 4.218054 5.866109 5.121306 7.224263 6.635345 2.160723 7.280870 2.577762 2.638309 3.440326 4.064543 4.036163 4.603420 4.844035 2.845491 4.199336 3.254155 2.260246 0.000000 2.388918 6.288737 2.058290 5.300718 4.816303 4.442478 3.998419 3.448778 5.566548 1.108937 2.493794 2.171530 2.174120 2.791127 2.789677 6.935138 3.353375 5.621175 8.101021 7.298456 5.686495 9.375125 8.692693 9.641630 5.052039 4.585417 3.847061 3.847736 5.806650 0.000000 3.840243 4.217013 4.290760 2.027161 1.033727 3.063430 2.106678 4.250188 2.847745 5.647796 3.326985 6.737122 6.304770 8.101939 7.744708 3.113556 8.578431 3.108772 4.180856 3.087644 3.418771 5.005350 4.134919 4.990089 3.663527 2.258034 5.178930 4.554175 3.837668 5.713425 0.000000 4.693015 6.767030 2.788778 6.065320 6.064197 4.327265 4.892728 2.975889 5.542952 2.191615 4.021336 1.110123 2.833839 2.179340 3.398059 6.772709 2.835283 6.550789 7.800513 7.211891 7.260803 9.030133 8.529706 9.359324 4.467838 5.445188 2.367069 3.435648 5.463699 3.093842 6.928336 0.000000 3.749852 7.461052 2.728048 6.271059 5.851915 4.490716 4.536937 3.521620 5.939733 2.183783 3.451262 1.106413 3.511472 2.195441 3.987721 7.080334 3.519512 6.946900 8.306281 7.224001 7.443265 9.460707 8.528315 9.563795 4.560730 4.813205 3.202048 4.303532 6.179578 2.492587 6.613622 1.786286 0.000000 3.896222 4.702243 2.733833 4.673128 4.815976 4.584275 4.562542 3.384825 5.091029 2.185734 3.522439 3.513308 1.106562 3.991673 2.196727 6.614079 3.519691 4.392805 7.446093 7.425342 4.473347 8.836377 8.821195 9.453873 5.484076 5.534988 3.990958 2.985943 4.922565 2.502112 5.844085 3.838493 4.345768 0.000000 4.766985 5.035940 2.796244 5.116401 5.485373 4.394485 4.913245 2.884701 5.008904 2.191822 4.062570 2.831277 1.109840 3.391389 2.176634 6.486999 2.827021 5.028190 7.259420 7.344090 5.580974 8.644061 8.718299 9.299730 5.070087 5.854933 3.018623 2.444752 4.626785 3.096195 6.498211 2.655874 3.837440 1.784848 0.000000 5.847802 8.939537 4.686293 8.251201 8.039656 6.637229 6.865888 5.334432 7.923536 3.509374 5.664630 2.187193 3.991046 1.106917 3.515385 9.178596 2.193638 8.643433 10.260096 9.513946 9.079252 11.488497 10.830006 11.752305 6.768749 7.285129 4.845809 5.752856 7.892235 3.801993 8.905035 2.496083 2.536078 5.038485 4.215406 0.000000 4.735837 8.516238 4.166491 7.721904 7.323058 6.449433 6.298166 5.230775 7.713113 2.822544 4.876189 2.180042 3.401758 1.109336 2.833460 9.047351 2.180427 8.036923 10.197478 9.364196 8.195254 11.462125 10.729679 11.707682 6.784838 6.730727 5.103351 5.638917 7.808322 2.608429 8.194974 3.091412 2.500489 4.228167 4.075611 1.778967 0.000000 4.800976 7.209231 4.166639 6.992550 6.842167 6.489585 6.306944 5.175821 7.332347 2.820014 4.903117 3.399978 2.181493 2.833988 1.109328 8.829217 2.181136 6.843304 9.783444 9.460240 6.740586 11.154158 10.874045 11.653805 7.191978 7.059608 5.435383 5.091925 7.241786 2.606124 7.825350 4.079886 4.220136 2.507403 3.090785 3.844542 2.663234 0.000000 5.935436 6.803504 4.687835 7.108943 7.315006 6.702605 6.880713 5.247353 7.309471 3.506916 5.704010 3.991463 2.185681 3.515140 1.106782 8.825738 2.193304 6.756728 9.579106 9.670044 6.847231 10.982805 11.065058 11.666142 7.426666 7.779697 5.405893 4.847614 6.953466 3.800175 8.344763 4.223682 5.035701 2.532960 2.493654 4.360253 3.843596 1.778837 0.000000 6.555617 8.780611 5.419638 8.634301 8.605496 7.600703 7.778154 6.116400 8.588702 3.984491 6.458401 3.517160 3.516194 2.190439 2.190613 10.027276 1.106901 8.619339 10.953317 10.637845 8.824733 12.301724 12.024564 12.797855 8.045669 8.450657 5.909755 6.110133 8.363996 4.168702 9.587053 3.843815 4.360287 4.361627 3.835897 2.537057 2.498853 2.500126 2.536914 0.000000 6.300554 7.672836 4.603619 7.636163 7.816660 6.459798 6.953078 4.915313 7.365953 3.406275 5.864411 2.841316 2.837440 2.182256 2.181454 8.757872 1.110018 7.668378 9.592774 9.450192 8.149761 10.924790 10.803044 11.481522 6.844439 7.691221 4.551288 4.828386 7.019920 4.049704 8.799927 2.667490 3.853086 3.847882 2.655689 2.504405 3.093856 3.093803 2.502995 1.779994 0.000000 7.390638 3.156112 6.188302 3.376947 4.603870 4.183223 5.106226 5.011944 2.710881 7.434795 6.285696 8.231614 7.451196 9.607924 8.950146 2.174459 9.635752 3.632972 1.096650 3.433241 5.019829 2.179667 3.918312 3.444440 4.481439 5.670360 5.491064 4.636672 2.391559 8.122981 4.670589 7.781342 8.475743 7.139032 6.922381 10.243123 10.194082 9.548245 9.169414 10.709376 9.313858 0.000000 5.137569 5.474711 4.836972 3.465358 3.177864 2.705913 2.811297 4.246906 2.816463 6.291452 4.281563 6.826017 7.192612 8.360807 8.661345 2.188002 9.068382 4.836580 3.442062 1.096793 5.777313 3.918729 2.169325 3.436291 2.329248 2.412737 4.659734 4.860683 3.810127 6.657712 2.815601 6.704837 6.487904 7.126988 7.097914 8.879894 8.672723 8.974150 9.359153 10.143927 9.063540 4.347490 0.000000 5.447328 3.037879 5.665430 2.928735 3.212376 5.189734 4.631783 5.668516 4.370545 6.593316 5.115582 8.043211 6.475182 9.096798 7.745472 5.006932 9.015844 2.162965 5.333117 5.744264 1.105898 6.293494 6.645390 6.894030 6.164421 5.330717 6.749159 5.286060 4.652658 6.623243 3.422369 8.249912 8.343709 5.561412 6.669947 10.093486 9.177772 7.776579 7.937986 9.902316 9.241197 5.143549 5.915913 0.000000 5.448798 2.604336 5.247206 3.364042 3.906714 5.320101 5.002889 5.295335 4.641117 5.862013 5.073787 7.349004 5.364507 8.211589 6.497688 5.664515 7.868205 2.139073 5.981287 6.636117 1.100603 7.153158 7.710076 7.942523 6.397629 5.929664 6.333078 4.664551 4.587953 5.965080 4.508168 7.531363 7.864234 4.355393 5.528548 9.242113 8.346250 6.584134 6.508704 8.686681 8.062025 5.541965 6.773685 1.788354 0.000000 3.852023 3.291871 4.211290 2.655486 2.521894 4.383878 3.617293 4.563156 4.081600 4.989600 3.648434 6.485806 4.962538 7.462058 6.183874 5.118837 7.445950 2.176926 5.821831 5.778971 1.101804 6.968105 6.932704 7.463974 5.431495 4.421740 5.665093 4.303815 4.429817 4.903960 3.148498 6.830639 6.789139 4.058238 5.347712 8.484785 7.463868 6.123965 6.496553 8.307974 7.787064 5.702810 5.663519 1.779301 1.818187 0.000000 9.218312 5.503523 8.284781 5.358654 6.265030 6.007057 6.777728 7.130779 4.708874 9.636715 8.179886 10.327701 9.833840 11.782922 11.353811 3.449824 11.960215 5.805372 2.175031 3.917775 6.999857 1.095657 3.438358 2.180485 5.976476 7.006788 7.499407 6.962925 4.720156 10.275073 5.946947 9.861034 10.403637 9.550925 9.328070 12.341146 12.351811 11.924297 11.634175 13.051894 11.628489 2.508306 5.014373 6.815201 7.628224 7.661817 0.000000 7.513333 7.074664 7.318555 5.394267 5.281763 5.081446 5.252327 6.608077 4.759460 8.773083 6.745683 9.240277 9.626718 10.783371 11.115096 3.451300 11.499898 6.603640 3.917667 2.177895 7.534652 3.438856 1.095905 2.178355 4.588119 4.754508 6.912301 7.105300 5.566876 9.145908 4.607157 9.033326 8.854426 9.525641 9.449547 11.231865 11.119955 11.454630 11.771442 12.583595 11.423689 5.014203 2.491446 7.385942 8.538947 7.604907 4.346050 0.000000 9.271828 7.100634 8.740332 6.133537 6.530062 6.351173 6.838012 7.762109 5.468372 10.191346 8.366282 10.754159 10.744893 12.289414 12.281278 3.942835 12.766144 6.998048 3.442970 3.443590 8.051832 2.182851 2.180330 1.095645 6.024573 6.660954 8.074997 7.944348 5.917350 10.702677 5.923430 10.390290 10.567926 10.547890 10.386775 12.772943 12.752618 12.743465 12.759834 13.871824 12.543577 4.350822 4.339378 7.779118 8.908013 8.450250 2.514696 2.511584 0.000000 0.4699274 0.1228363 0.1156966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16185 LenP2D= 50369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.46D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 278 278 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1051.83393050768 -1051.72557026622 0.108360241461 -1052.16107070646 -0.435500440242 -1052.13751466710 0.023556039358 -1052.27608468743 -0.138570020323 -1052.32638997900 -0.050305291571 -1052.32768760394 -0.001297624943 -1052.32808667498 -0.000399071042 -1052.32812805609 -0.000041381105 -1052.32846578955 -0.000337733462 -1052.32847021715 -0.000004427594 -1052.32846860153 0.000001615615 -1052.32847366957 -0.000005068043 -1052.32847405590 -0.000000386331 -1052.32847406288 -0.000000006980 -1052.32847406304 -0.000000000159 -1052.32847406313 -0.000000000082 -1052.32847406314 -0.000000000015 -1052.32847406 18 1.047823829912e+03 -6.706693190024e+03 2.478593418139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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. -7.56945881e-02 -1.11702338e+00 8.06845501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 7 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 0.025652756 0.070974518 0.008749344 0.008592363 -0.047839716 -0.052664867 -0.008140630 -0.005398384 -0.004993314 0.023320316 0.002048852 -0.018609186 -0.018884523 0.007727206 0.022341247 -0.001689555 0.000500969 0.002105456 0.006822528 0.002303769 -0.000548278 0.013464462 -0.000140563 0.000132548 -0.004139559 -0.008112128 -0.005083157 -0.008605041 0.005423615 0.007394192 -0.013637830 -0.068665378 -0.003007705 0.000799776 0.003368523 0.005398345 -0.003271022 0.005678373 -0.002517603 0.006687663 -0.004183342 0.003968908 0.002162422 0.000363906 -0.008901139 0.010951747 -0.001751920 -0.007228337 0.006840958 -0.001097026 -0.002936908 -0.016599413 0.023031191 0.047003631 0.000612597 -0.002532790 -0.004934609 0.000958710 0.002831257 0.003299588 0.007248905 0.019187636 0.000341428 -0.005365403 -0.005964773 -0.007200253 -0.003628384 0.004216333 0.009124762 -0.009655196 -0.003962789 0.002703097 0.000208357 0.002543342 -0.004922300 -0.001356262 0.002438110 -0.005788853 -0.000892983 0.001213136 -0.001392130 -0.000832185 0.001496601 0.003306874 -0.006673755 0.011662394 0.009077232 -0.005763152 -0.010337810 -0.001777327 0.003717937 0.001898495 -0.000189024 -0.000711431 -0.001747587 -0.002649267 -0.000834973 0.001417287 0.000444311 -0.000245318 0.001031582 0.001203221 0.001020913 -0.002658460 0.001064466 0.000669613 -0.000828972 0.000512777 -0.000871488 0.001570090 -0.000514221 0.000064547 0.000791324 0.001650882 -0.000005201 -0.000148388 -0.000798894 0.001045652 0.000175420 -0.000256197 -0.001764095 -0.001378913 0.000201802 0.002719471 -0.000400190 -0.002711971 0.003902334 0.002978285 0.004946299 -0.003007404 -0.000112296 0.001667423 -0.000390418 -0.004204098 -0.001811325 -0.001561065 -0.001750812 0.001608030 -0.002407640 -0.002885607 -0.002543995 -0.002145499 0.001128202 0.004277061 -0.004384602 -0.001898472 0.001457936 0.070974518 0.012590520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.34712285686 -1052.34711742170 0.000005435154 -1052.34706210412 0.000055317588 -1052.34706537056 -0.000003266445 -1052.34706221072 0.000003159840 -1052.34706680750 -0.000004596780 -1052.34706694335 -0.000000135852 -1052.34706694484 -0.000000001486 -1052.34706694497 -0.000000000135 -1052.34706694503 -0.000000000051 -1052.34706694502 0.000000000008 -1052.34706695 11 1.047085405484e+03 -6.655035840435e+03 2.453032893358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729557 -18.729266 -14.054267 -14.041103 -14.032802 -9.998788 -9.991948 -9.954783 -9.954451 -9.947295 -9.937214 -9.934066 -9.925168 -9.917243 -9.916602 -9.914942 -9.914135 -9.911126 -9.898208 -9.897086 -9.895747 -9.894941 -9.893589 -9.888693 -0.959598 -0.943111 -0.914631 -0.867450 -0.789970 -0.769244 -0.758996 -0.739121 -0.697779 -0.683713 -0.673660 -0.672344 -0.660835 -0.650129 -0.615226 -0.571361 -0.559823 -0.552755 -0.550596 -0.539465 -0.521391 -0.501002 -0.494711 -0.477722 -0.471298 -0.448891 -0.441858 -0.428455 -0.419734 -0.416651 -0.413078 -0.405981 -0.398678 -0.397103 -0.390945 -0.390297 -0.382630 -0.377149 -0.367021 -0.359241 -0.351059 -0.348294 -0.339726 -0.337839 -0.335622 -0.333291 -0.328376 -0.327379 -0.318134 -0.313982 -0.305860 -0.304121 -0.301660 -0.298629 -0.281441 -0.274938 -0.268913 -0.245147 -0.235687 -0.234792 -0.209518 -0.204209 -0.198448 -0.188183 -0.050860 -0.048229 -0.029965 -0.019033 0.051534 0.058744 0.064511 0.069010 0.075509 0.077261 0.085872 0.094100 0.097651 0.099181 0.105007 0.109161 0.115434 0.119792 0.123426 0.126386 0.127987 0.130072 0.132636 0.139137 0.142020 0.154870 0.157123 0.162788 0.165118 0.166628 0.171945 0.178167 0.180873 0.186249 0.190018 0.192308 0.197212 0.199933 0.203242 0.205822 0.211824 0.215841 0.216706 0.221869 0.224946 0.229040 0.234629 0.238071 0.245994 0.250869 0.256465 0.260200 0.270278 0.275548 0.279859 0.286081 0.287816 0.289415 0.294717 0.302720 0.307071 0.314520 0.319511 0.320173 0.332849 0.337463 0.343005 0.348755 0.351204 0.356577 0.360043 0.362512 0.372159 0.375728 0.379079 0.385764 0.386331 0.395498 0.400032 0.408289 0.409502 0.416172 0.423452 0.426353 0.432832 0.440682 0.442242 0.443775 0.460341 0.461230 0.466154 0.473312 0.477500 0.479839 0.491845 0.500664 0.504001 0.511700 0.522285 0.531067 0.551206 0.558592 0.569080 0.585444 0.603184 0.607105 0.616605 0.627444 0.637923 0.647206 0.656842 0.659964 0.673201 0.683105 0.694136 0.710838 0.711874 0.716532 0.746739 0.762926 0.767622 0.777609 0.801611 0.815736 0.832251 0.841909 0.865065 0.871959 0.884115 0.893113 0.903478 0.909760 0.919227 0.933443 0.945106 0.950035 0.954745 0.959728 0.979530 0.997104 1.001898 1.011314 1.021965 1.032561 1.040679 1.055315 1.068563 1.073131 1.094941 1.108043 1.110956 1.115841 1.129288 1.131817 1.136467 1.162766 1.179733 1.185211 1.187590 1.203290 1.215262 1.221014 1.227555 1.253347 1.276125 1.309098 1.311018 1.360392 1.382957 1.421622 1.436891 1.456109 1.481992 1.519762 1.583070 1.670158 1.701433 1.713447 22.317142 22.411416 22.433779 22.479809 22.525275 22.549300 22.559180 22.594637 22.599121 22.621815 22.631139 22.637872 22.663493 22.668793 22.674670 22.680072 22.682859 22.707158 22.773758 31.479325 31.495290 31.525001 41.563225 41.566380 29.117806 29.117679 22.046046 22.048692 22.045280 15.958598 15.956154 15.956411 15.956725 15.957426 15.958933 15.956527 15.954741 15.954478 15.955482 15.956062 15.955782 15.954504 15.957414 15.957371 15.958326 15.958259 15.958479 15.954938 2.061901 2.408347 2.342028 2.071795 1.522334 1.707428 1.612260 1.514780 1.575596 1.601975 1.401374 1.576878 1.530231 1.681981 1.584262 1.439984 1.536719 1.359466 1.485521 1.478268 1.452676 1.300836 1.267594 1.278937 1.221967 1.345496 1.385289 1.407398 1.118006 1.317832 1.382644 1.336031 1.284036 1.202426 1.134703 1.117290 1.199183 1.186830 1.265043 1.475130 1.475486 1.379943 1.581547 1.450214 1.526956 1.729929 1.333335 1.189352 1.440136 1.474122 1.377561 1.342716 1.248419 1.475097 1.191246 1.279310 1.359941 1.862397 1.173897 1.242857 2.223530 1.992538 2.355024 2.112557 1.495262 1.373589 2.121366 2.102823 1.418622 1.316968 1.690093 1.662831 1.616901 1.493357 1.264914 1.216929 1.126009 1.084161 1.198731 1.387825 1.212963 1.320257 1.181427 1.188025 1.237923 1.360116 1.261132 1.261100 1.631189 1.310474 1.888545 1.321441 1.364115 1.412839 1.423918 1.419659 1.455975 1.327841 1.409747 1.352551 1.481030 1.461655 1.328332 1.261111 1.533508 1.375406 1.329503 1.499375 1.582060 1.320793 1.472442 1.437616 1.326388 1.459519 1.738386 1.272905 1.504538 1.510070 1.578216 1.518160 1.463461 1.378087 1.403358 1.649445 1.533413 1.667017 1.549592 1.937234 1.660782 1.761940 1.843794 1.907807 1.798193 1.645524 1.830524 1.680074 1.770217 1.925660 2.114442 1.586634 2.016770 2.023586 1.981721 1.930026 2.109604 2.136193 2.482329 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0.23077 0.03367 1.17441 0.81410 0.75381 0.53498 0.89843 0.77883 0.92761 0.01934 0.20113 0.15278 1.17442 0.81416 0.75595 0.53474 0.91813 0.77942 0.90381 0.14472 0.20702 0.00396 0.51672 0.19869 0.51430 0.22076 0.51614 0.25511 0.51507 0.23525 0.50915 0.20278 0.50924 0.24147 0.50141 0.20280 0.51428 0.29792 0.51387 0.26817 0.51339 0.26688 0.51445 0.29020 0.51463 0.28427 0.51290 0.28475 0.51297 0.28543 0.51447 0.28212 0.51486 0.28080 0.51324 0.29670 0.51349 0.22683 0.51946 0.24494 0.50394 0.25770 0.50605 0.25189 0.50219 0.22607 0.51566 0.25441 0.51603 0.25689 0.51558 0.25236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N 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 -0.252704 -0.292516 -0.166042 -0.158518 -0.241875 -0.270160 -0.342399 -0.424521 -0.312154 0.027206 0.179979 -0.435035 -0.432404 -0.392080 -0.395570 0.517954 -0.392930 0.250855 -0.410236 -0.386832 -0.765363 -0.234188 -0.255426 -0.236326 0.284594 0.264939 0.228745 0.249676 0.288068 0.249289 0.295782 0.187795 0.217955 0.219725 0.195346 0.201105 0.202350 0.201606 0.203403 0.204342 0.190064 0.259673 0.235600 0.238358 0.242062 0.271744 0.229923 0.227081 0.232058 0.00000 -3.63243756e-02 -1.18239104e+00 8.62291541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0923 -3.0053 2.1917 3.7208 -125.6061 -149.3292 -148.6315 -6.4843 -12.4271 -7.3397 15.5828 -8.1403 -7.4425 -6.4843 -12.4271 -7.3397 -36.9900 39.6867 33.9327 -25.0767 -13.5871 7.8624 -9.9872 19.9283 -38.9940 -13.5171 -9281.2486 -1629.9415 -1873.8027 -248.7219 210.5362 -593.6480 168.2777 182.9431 157.7306 -1883.4566 -1906.4091 -556.3986 48.7454 127.1630 -184.2291 0 -1052.3470669 5.951E-9 1.718E-5 11.5854197,-6.0520802,-5.5333395,-4.820923,-9.2392398,-5.4568886 C01 [X(C19H25N3O2)] -0.0363244 -1.182391 0.8622915 @ 0.000001303 0.000012864 0.000008426 -0.000004129 0.000014227 -0.000003248 0.000019887 0.000039045 0.000051000 -0.000018255 0.000027210 -0.000012799 0.000018829 -0.000072081 0.000002422 -0.000005970 -0.000014807 0.000008839 -0.000024988 0.000067524 -0.000036118 -0.000006834 -0.000018953 0.000014570 -0.000038083 0.000009504 0.000002672 0.000030925 -0.000025015 0.000029910 -0.000024221 -0.000032681 -0.000050545 -0.000016550 0.000010496 -0.000021641 0.000018029 -0.000002920 -0.000022649 -0.000015904 0.000005217 0.000024547 0.000000577 0.000002081 0.000013514 0.000019899 -0.000017554 -0.000053612 0.000003741 0.000003887 0.000005190 0.000031314 -0.000024090 0.000041884 0.000016765 0.000004245 0.000019340 -0.000029507 0.000001255 0.000012632 0.000004797 -0.000002341 -0.000011718 -0.000009558 -0.000004769 0.000000584 0.000018882 0.000006742 -0.000014404 0.000000672 -0.000003261 -0.000023076 0.000006411 0.000005562 -0.000000336 0.000002319 -0.000007406 0.000008208 -0.000004197 0.000004980 -0.000003918 -0.000003970 -0.000003129 -0.000005825 0.000005895 0.000003581 -0.000008392 -0.000004282 0.000010749 0.000008670 0.000004708 0.000005658 -0.000018071 0.000002379 0.000001996 0.000012073 -0.000006893 -0.000002433 0.000008871 -0.000000237 0.000000821 0.000011351 0.000004444 0.000002285 0.000007043 -0.000001873 0.000004538 0.000011220 -0.000001370 0.000001791 0.000008297 0.000001850 -0.000001762 0.000006088 0.000003529 -0.000000494 0.000008293 0.000000326 0.000000729 0.000010777 0.000002942 0.000001140 0.000013737 -0.000002859 -0.000003536 -0.000005219 -0.000001148 0.000002604 -0.000009185 -0.000000320 -0.000004275 -0.000013503 0.000003054 -0.000009053 -0.000002106 0.000000139 0.000000203 -0.000001700 0.000005011 -0.000000014 -0.000008732 -0.000008117 0.000000349 -0.000012480 0.000000638 -0.000000711 -0.000010881 302.2221999999998 AuxInfo=1/0/N:21,24,17,22,23,14,15,19,20,12,13,8,18,16,10,6,7,9,11,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,14.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCC3CCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s3s6;s4s6;s3;s1s3s7;s10;s10;s12;s13;s9;s14s15;s2s4;s16;s16;s18;s19;s20;s22s23;s6;s7;s8;s8;s9;s10;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000289941 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:21,24,17,22,23,14,15,19,20,12,13,8,18,16,10,6,7,9,11,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,14.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCC3CCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s3s6;s4s6;s3;s1s3s7;s10;s10;s12;s13;s9;s14s15;s2s4;s16;s16;s18;s19;s20;s22s23;s6;s7;s8;s8;s9;s10;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14171.inp" -scrdir="/scratch/" chk=000289941-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 000289941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000356 0.000071 0.111555 0.024719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.859304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.5704407849 290 676 290 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:21,24,17,22,23,14,15,19,20,12,13,8,18,16,10,6,7,9,11,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,14.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCC3CCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s3s6;s4s6;s3;s1s3s7;s10;s10;s12;s13;s9;s14s15;s2s4;s16;s16;s18;s19;s20;s22s23;s6;s7;s8;s8;s9;s10;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901159 0.000000 2.362155 4.834294 0.000000 4.218394 2.310211 3.632106 0.000000 3.185706 3.637580 3.375827 1.436552 0.000000 3.708137 4.010439 2.413716 2.352503 2.466303 0.000000 2.501268 4.452333 2.374558 2.338012 1.505611 1.570994 0.000000 3.620388 4.149274 1.474794 3.155535 3.398370 1.562489 2.485002 0.000000 4.754464 2.860041 3.593260 1.500918 2.411947 1.554996 2.477045 2.594052 0.000000 2.923109 5.758632 1.478475 4.929639 4.702059 3.844334 3.798464 2.599631 4.960247 0.000000 1.263968 5.004924 1.385993 3.307718 2.528344 2.482197 1.542853 2.407383 3.604234 2.506176 0.000000 3.966459 6.956202 2.509971 6.086457 5.866402 4.506033 4.705072 3.237924 5.801629 1.550778 3.557812 0.000000 4.046313 5.353957 2.513540 5.173674 5.283327 4.562786 4.719837 3.152928 5.307791 1.550194 3.597628 2.557106 0.000000 4.986481 8.076034 3.868429 7.419886 7.199036 6.013247 6.131089 4.673126 7.241968 2.548962 4.839715 1.548125 2.987487 0.000000 5.046676 6.747641 3.869432 6.691760 6.731225 6.055427 6.140692 4.614922 6.853253 2.546948 4.866629 2.987333 1.547813 2.553052 0.000000 5.842582 3.774272 4.943656 2.496047 3.184169 2.615783 3.369017 3.935287 1.527040 6.363995 4.769114 7.081679 6.813454 8.575078 8.355215 0.000000 5.714893 7.803661 4.375384 7.593052 7.597008 6.506869 6.746755 5.013679 7.496478 2.984285 5.487154 2.558098 2.556635 1.547543 1.547516 8.926671 0.000000 4.874524 1.271551 4.226980 1.397751 2.497771 3.492094 3.518921 3.827812 2.545933 5.262436 4.093798 6.565449 5.106342 7.733137 6.541169 3.546900 7.636195 0.000000 7.129210 3.806917 6.114225 3.323053 4.295362 3.878611 4.708273 4.989547 2.534490 7.468185 6.049511 8.205826 7.707322 9.658257 9.239504 1.419196 9.858799 3.953941 0.000000 5.897094 5.057892 5.374180 3.353791 3.473218 3.042440 3.441236 4.564019 2.584250 6.841109 4.954433 7.438560 7.556110 8.975072 9.072080 1.418766 9.542967 4.603102 2.441656 0.000000 4.795632 2.463901 4.761588 2.479015 2.883558 4.563331 4.108653 4.798672 3.891923 5.600412 4.384515 7.063815 5.391885 8.076075 6.663860 4.832194 7.937348 1.518651 5.284880 5.682428 0.000000 8.238074 5.089947 7.379535 4.555691 5.344759 5.050621 5.772715 6.276223 3.842553 8.771003 7.210574 9.447583 9.087487 10.931438 10.622584 2.460107 11.201694 5.208892 1.411070 2.822127 6.422970 0.000000 7.198736 6.084538 6.780974 4.579147 4.709460 4.442814 4.796218 5.946103 3.877576 8.245792 6.320935 8.791837 8.962168 10.335316 10.479931 2.461306 10.927629 5.718574 2.821769 1.413909 6.754455 2.444354 0.000000 8.272695 6.102577 7.670589 5.076585 5.521021 5.283198 5.813441 6.685510 4.372848 9.118048 7.330874 9.712815 9.651579 11.242069 11.189240 2.847193 11.692694 5.977607 2.449576 2.450045 7.083143 1.415371 1.412978 0.000000 4.318766 4.933678 3.084167 3.286063 3.298560 1.100781 2.229285 2.203574 2.213539 4.427458 3.164123 4.756819 5.301352 6.302382 6.722111 2.720008 6.955974 4.498682 3.999547 2.781048 5.611894 4.981577 4.070636 5.015101 0.000000 2.779275 5.419561 3.162236 3.183153 2.139170 2.264749 1.103603 3.341099 3.199954 4.505426 2.166581 5.210531 5.616455 6.640859 6.961459 3.683922 7.444544 4.455096 5.082121 3.306440 4.965595 5.944561 4.520980 5.717271 2.447815 0.000000 4.351246 5.006240 2.134161 4.147669 4.404526 2.221133 3.326983 1.105448 3.309329 2.871607 3.206298 2.948921 3.471695 4.384527 4.752376 4.450613 4.813048 4.838934 5.449701 4.990906 5.879609 6.664792 6.298148 7.034190 2.361774 3.982653 0.000000 4.240558 3.366703 2.133251 3.016311 3.642431 2.214545 3.152914 1.107521 2.590019 2.955582 3.092709 3.773840 2.933668 5.025156 4.430849 4.045853 5.025266 3.301800 4.853926 4.965370 4.345426 6.225826 6.315961 6.856198 3.003818 4.147573 1.787688 0.000000 5.406439 2.388690 3.874654 2.099923 3.293638 2.223014 3.369296 2.667089 1.103012 5.060884 4.218054 5.866109 5.121306 7.224263 6.635344 2.160723 7.280870 2.577762 2.638309 3.440327 4.064543 4.036163 4.603420 4.844035 2.845492 4.199337 3.254155 2.260246 0.000000 2.388917 6.288736 2.058290 5.300718 4.816302 4.442478 3.998419 3.448778 5.566548 1.108938 2.493793 2.171530 2.174120 2.791127 2.789677 6.935138 3.353376 5.621175 8.101021 7.298456 5.686495 9.375125 8.692693 9.641630 5.052039 4.585416 3.847061 3.847737 5.806650 0.000000 3.840243 4.217014 4.290760 2.027161 1.033728 3.063430 2.106678 4.250188 2.847745 5.647796 3.326986 6.737122 6.304770 8.101939 7.744709 3.113557 8.578431 3.108772 4.180856 3.087644 3.418772 5.005350 4.134919 4.990089 3.663527 2.258034 5.178930 4.554175 3.837668 5.713425 0.000000 4.693015 6.767030 2.788778 6.065320 6.064196 4.327265 4.892728 2.975890 5.542952 2.191615 4.021336 1.110124 2.833839 2.179340 3.398059 6.772709 2.835283 6.550789 7.800513 7.211891 7.260803 9.030133 8.529706 9.359324 4.467838 5.445189 2.367069 3.435647 5.463699 3.093843 6.928336 0.000000 3.749852 7.461052 2.728048 6.271060 5.851915 4.490717 4.536938 3.521621 5.939734 2.183784 3.451262 1.106412 3.511472 2.195441 3.987720 7.080334 3.519512 6.946899 8.306281 7.224001 7.443265 9.460708 8.528315 9.563795 4.560730 4.813205 3.202048 4.303532 6.179578 2.492587 6.613622 1.786286 0.000000 3.896222 4.702243 2.733833 4.673129 4.815975 4.584275 4.562542 3.384824 5.091029 2.185733 3.522439 3.513308 1.106562 3.991672 2.196727 6.614079 3.519691 4.392805 7.446094 7.425342 4.473347 8.836377 8.821195 9.453873 5.484076 5.534988 3.990957 2.985943 4.922565 2.502111 5.844086 3.838493 4.345767 0.000000 4.766985 5.035940 2.796244 5.116402 5.485372 4.394485 4.913245 2.884701 5.008905 2.191821 4.062569 2.831276 1.109840 3.391389 2.176634 6.486999 2.827021 5.028190 7.259420 7.344091 5.580974 8.644061 8.718299 9.299730 5.070087 5.854933 3.018623 2.444753 4.626785 3.096195 6.498211 2.655874 3.837440 1.784848 0.000000 5.847802 8.939537 4.686293 8.251202 8.039656 6.637230 6.865889 5.334432 7.923537 3.509375 5.664629 2.187194 3.991046 1.106917 3.515385 9.178596 2.193638 8.643433 10.260097 9.513947 9.079252 11.488498 10.830007 11.752305 6.768750 7.285129 4.845809 5.752857 7.892235 3.801993 8.905036 2.496083 2.536078 5.038485 4.215406 0.000000 4.735837 8.516238 4.166491 7.721905 7.323058 6.449433 6.298166 5.230776 7.713113 2.822545 4.876189 2.180042 3.401758 1.109336 2.833460 9.047352 2.180427 8.036923 10.197479 9.364196 8.195255 11.462125 10.729679 11.707682 6.784838 6.730727 5.103351 5.638917 7.808322 2.608430 8.194975 3.091412 2.500489 4.228167 4.075610 1.778966 0.000000 4.800975 7.209230 4.166639 6.992551 6.842166 6.489585 6.306944 5.175822 7.332347 2.820014 4.903117 3.399978 2.181494 2.833988 1.109329 8.829218 2.181136 6.843304 9.783444 9.460240 6.740586 11.154158 10.874045 11.653805 7.191978 7.059607 5.435383 5.091925 7.241786 2.606124 7.825350 4.079886 4.220135 2.507403 3.090785 3.844542 2.663234 0.000000 5.935436 6.803504 4.687836 7.108944 7.315006 6.702606 6.880714 5.247354 7.309472 3.506916 5.704010 3.991464 2.185682 3.515141 1.106783 8.825739 2.193304 6.756729 9.579106 9.670045 6.847232 10.982806 11.065059 11.666143 7.426667 7.779698 5.405894 4.847615 6.953467 3.800175 8.344764 4.223683 5.035701 2.532960 2.493655 4.360254 3.843596 1.778837 0.000000 6.555616 8.780611 5.419638 8.634301 8.605495 7.600703 7.778154 6.116400 8.588702 3.984491 6.458400 3.517160 3.516194 2.190439 2.190612 10.027276 1.106901 8.619339 10.953317 10.637845 8.824733 12.301724 12.024565 12.797855 8.045669 8.450657 5.909754 6.110133 8.363996 4.168702 9.587054 3.843815 4.360286 4.361626 3.835897 2.537056 2.498853 2.500126 2.536914 0.000000 6.300553 7.672835 4.603619 7.636162 7.816658 6.459798 6.953078 4.915313 7.365953 3.406274 5.864410 2.841316 2.837439 2.182255 2.181453 8.757872 1.110017 7.668377 9.592773 9.450192 8.149761 10.924790 10.803044 11.481522 6.844438 7.691221 4.551287 4.828386 7.019919 4.049704 8.799927 2.667490 3.853085 3.847881 2.655688 2.504405 3.093855 3.093802 2.502995 1.779994 0.000000 7.390638 3.156112 6.188302 3.376946 4.603870 4.183223 5.106226 5.011943 2.710881 7.434794 6.285696 8.231613 7.451195 9.607924 8.950146 2.174459 9.635752 3.632971 1.096650 3.433242 5.019830 2.179667 3.918312 3.444440 4.481439 5.670361 5.491064 4.636671 2.391559 8.122981 4.670590 7.781342 8.475743 7.139032 6.922381 10.243124 10.194082 9.548245 9.169414 10.709376 9.313858 0.000000 5.137569 5.474711 4.836971 3.465358 3.177863 2.705913 2.811296 4.246906 2.816462 6.291451 4.281562 6.826016 7.192611 8.360806 8.661345 2.188002 9.068382 4.836580 3.442062 1.096792 5.777313 3.918730 2.169326 3.436292 2.329247 2.412737 4.659733 4.860682 3.810127 6.657712 2.815601 6.704837 6.487904 7.126988 7.097913 8.879893 8.672723 8.974149 9.359153 10.143926 9.063538 4.347491 0.000000 5.447328 3.037879 5.665430 2.928735 3.212377 5.189735 4.631783 5.668515 4.370546 6.593316 5.115583 8.043211 6.475182 9.096798 7.745472 5.006933 9.015845 2.162966 5.333118 5.744265 1.105898 6.293494 6.645391 6.894030 6.164421 5.330718 6.749159 5.286061 4.652659 6.623243 3.422369 8.249912 8.343709 5.561412 6.669947 10.093486 9.177772 7.776579 7.937987 9.902316 9.241197 5.143550 5.915914 0.000000 5.448799 2.604336 5.247206 3.364042 3.906715 5.320101 5.002889 5.295335 4.641118 5.862013 5.073787 7.349004 5.364508 8.211589 6.497689 5.664515 7.868206 2.139074 5.981287 6.636117 1.100603 7.153158 7.710076 7.942523 6.397629 5.929665 6.333078 4.664552 4.587953 5.965080 4.508168 7.531364 7.864235 4.355394 5.528549 9.242113 8.346251 6.584134 6.508704 8.686681 8.062025 5.541965 6.773685 1.788354 0.000000 3.852024 3.291871 4.211290 2.655486 2.521895 4.383878 3.617293 4.563156 4.081601 4.989600 3.648435 6.485807 4.962539 7.462058 6.183875 5.118838 7.445951 2.176927 5.821831 5.778971 1.101804 6.968105 6.932704 7.463974 5.431495 4.421740 5.665093 4.303815 4.429818 4.903960 3.148498 6.830640 6.789139 4.058239 5.347713 8.484786 7.463869 6.123965 6.496553 8.307974 7.787064 5.702810 5.663519 1.779301 1.818187 0.000000 9.218312 5.503523 8.284781 5.358653 6.265029 6.007056 6.777728 7.130778 4.708873 9.636715 8.179885 10.327701 9.833840 11.782922 11.353811 3.449824 11.960215 5.805372 2.175031 3.917775 6.999857 1.095657 3.438358 2.180485 5.976475 7.006788 7.499407 6.962925 4.720156 10.275073 5.946947 9.861034 10.403637 9.550924 9.328070 12.341146 12.351811 11.924297 11.634175 13.051894 11.628489 2.508306 5.014373 6.815201 7.628224 7.661817 0.000000 7.513334 7.074665 7.318555 5.394267 5.281764 5.081447 5.252327 6.608077 4.759460 8.773083 6.745683 9.240277 9.626718 10.783371 11.115096 3.451300 11.499898 6.603640 3.917667 2.177895 7.534653 3.438857 1.095905 2.178356 4.588119 4.754508 6.912301 7.105300 5.566877 9.145908 4.607157 9.033326 8.854426 9.525641 9.449547 11.231866 11.119955 11.454630 11.771443 12.583595 11.423688 5.014204 2.491447 7.385943 8.538947 7.604907 4.346050 0.000000 9.271828 7.100634 8.740331 6.133536 6.530061 6.351173 6.838012 7.762108 5.468372 10.191345 8.366282 10.754158 10.744892 12.289414 12.281278 3.942834 12.766143 6.998048 3.442970 3.443590 8.051832 2.182850 2.180329 1.095644 6.024572 6.660954 8.074997 7.944347 5.917350 10.702677 5.923430 10.390290 10.567926 10.547889 10.386774 12.772943 12.752618 12.743465 12.759834 13.871824 12.543576 4.350822 4.339378 7.779118 8.908012 8.450250 2.514695 2.511584 0.000000 C19H25N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:21,24,17,22,23,14,15,19,20,12,13,8,18,16,10,6,7,9,11,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,14.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCC3CCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s3s6;s4s6;s3;s1s3s7;s10;s10;s12;s13;s9;s14s15;s2s4;s16;s16;s18;s19;s20;s22s23;s6;s7;s8;s8;s9;s10;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4699273 0.1228363 0.1156966 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= 18915 NPrTT= 95845 LenC2= 16185 LenP2D= 50369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.46D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 277 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1051.84918358332 -1051.58214044740 0.267043135917 -1052.14660759884 -0.564467151438 -1052.25925090894 -0.112643310104 -1052.33889669151 -0.079645782565 -1052.34547492313 -0.006578231627 -1052.34656833859 -0.001093415452 -1052.34682928315 -0.000260944562 -1052.34685760731 -0.000028324164 -1052.34698003688 -0.000122429572 -1052.34697857855 0.000001458332 -1052.34698103556 -0.000002457006 -1052.34698116239 -0.000000126828 -1052.34698134680 -0.000000184417 -1052.34698135521 -0.000000008411 -1052.34698135548 -0.000000000263 -1052.34698135559 -0.000000000111 -1052.34698135565 -0.000000000062 -1052.34698136 18 1.047085887829e+03 -6.655036371790e+03 2.453033061821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565436. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.09D+02 7.92D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.30D+02 3.00D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.51D-01 5.06D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.23D-04 6.60D-04. 90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.61D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.50D-12 8.28D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.72D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 687 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.878 15.188 198.812 6.101 -17.409 191.683 395.606 27.309 346.309 20.422 -66.079 412.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6387.200S 2018-04-13T00:31:03.000+02:00 -18.72956 -18.72925 -14.05425 -14.04112 -14.03281 -9.99879 -9.99195 -9.95479 -9.95446 -9.94730 -9.93720 -9.93407 -9.92517 -9.91724 -9.91660 -9.91494 -9.91413 -9.91113 -9.89819 -9.89707 -9.89573 -9.89493 -9.89358 -9.88870 -0.95960 -0.94311 -0.91463 -0.86745 -0.78997 -0.76924 -0.75899 -0.73912 -0.69778 -0.68371 -0.67365 -0.67235 -0.66084 -0.65013 -0.61523 -0.57136 -0.55982 -0.55275 -0.55060 -0.53947 -0.52139 -0.50099 -0.49471 -0.47772 -0.47130 -0.44889 -0.44186 -0.42846 -0.41973 -0.41665 -0.41308 -0.40598 -0.39868 -0.39710 -0.39094 -0.39030 -0.38263 -0.37715 -0.36702 -0.35924 -0.35106 -0.34829 -0.33973 -0.33783 -0.33562 -0.33330 -0.32837 -0.32738 -0.31814 -0.31398 -0.30586 -0.30412 -0.30166 -0.29863 -0.28144 -0.27493 -0.26891 -0.24516 -0.23568 -0.23480 -0.20952 -0.20420 -0.19845 -0.18819 -0.05086 -0.04823 -0.02997 -0.01903 0.05154 0.05874 0.06451 0.06901 0.07551 0.07724 0.08589 0.09409 0.09765 0.09919 0.10501 0.10916 0.11543 0.11979 0.12343 0.12640 0.12799 0.13008 0.13264 0.13915 0.14202 0.15486 0.15713 0.16279 0.16511 0.16663 0.17194 0.17818 0.18087 0.18626 0.19002 0.19232 0.19722 0.19993 0.20325 0.20583 0.21184 0.21585 0.21671 0.22190 0.22496 0.22905 0.23462 0.23808 0.24599 0.25088 0.25649 0.26021 0.27027 0.27560 0.27989 0.28606 0.28785 0.28942 0.29473 0.30272 0.30703 0.31452 0.31953 0.32017 0.33286 0.33749 0.34301 0.34876 0.35121 0.35659 0.36006 0.36252 0.37219 0.37574 0.37909 0.38577 0.38632 0.39553 0.40006 0.40829 0.40951 0.41618 0.42346 0.42633 0.43284 0.44069 0.44224 0.44376 0.46034 0.46120 0.46614 0.47332 0.47750 0.47986 0.49187 0.50067 0.50401 0.51169 0.52229 0.53105 0.55125 0.55858 0.56906 0.58545 0.60316 0.60708 0.61660 0.62743 0.63796 0.64717 0.65683 0.65997 0.67320 0.68312 0.69415 0.71084 0.71189 0.71653 0.74671 0.76294 0.76759 0.77760 0.80163 0.81576 0.83222 0.84192 0.86506 0.87194 0.88413 0.89310 0.90348 0.90975 0.91922 0.93344 0.94510 0.95004 0.95475 0.95974 0.97955 0.99709 1.00189 1.01134 1.02195 1.03259 1.04071 1.05532 1.06858 1.07315 1.09495 1.10805 1.11097 1.11585 1.12930 1.13183 1.13649 1.16277 1.17975 1.18522 1.18761 1.20330 1.21527 1.22102 1.22756 1.25335 1.27612 1.30911 1.31102 1.36042 1.38295 1.42162 1.43690 1.45611 1.48199 1.51977 1.58307 1.67014 1.70143 1.71345 22.31714 22.41141 22.43378 22.47982 22.52528 22.54931 22.55918 22.59465 22.59913 22.62181 22.63114 22.63787 22.66351 22.66881 22.67467 22.68008 22.68287 22.70716 22.77376 31.47932 31.49529 31.52500 41.56322 41.56640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N 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 -0.252699 -0.292511 -0.166130 -0.158276 -0.241954 -0.269968 -0.342529 -0.424198 -0.312610 0.027510 0.179850 -0.434821 -0.432413 -0.392254 -0.395503 0.518010 -0.392762 0.250763 -0.410069 -0.386827 -0.765359 -0.234218 -0.255468 -0.236335 0.284572 0.264943 0.228759 0.249614 0.288116 0.249224 0.295815 0.187704 0.217924 0.219655 0.195285 0.201090 0.202324 0.201561 0.203402 0.204322 0.190002 0.259608 0.235585 0.238389 0.242080 0.271725 0.229932 0.227080 0.232059 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 N C C C C C C C C C C C C C C C C C C C -0.252699 -0.292511 -0.166130 -0.158276 0.053862 0.014604 -0.077586 0.054175 -0.024494 0.276733 0.179850 -0.029193 -0.017473 0.011160 0.009460 0.518010 0.001562 0.250763 -0.150461 -0.151242 -0.013165 -0.004286 -0.028388 -0.004276 0.00000 -2.37649467e-01 -1.30782055e+00 -6.12754005e-01 2.75878411e+02 1.51884205e+01 1.98811541e+02 6.10127024e+00 -1.74088257e+01 1.91682531e+02 -8.0168 -0.0009 -0.0007 -0.0004 4.3318 5.4126 19.9163 23.4656 30.3514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9030 22.9296 30.3294 39.6572 45.5763 60.4905 77.4035 91.6232 100.0514 106.8723 140.8876 177.4678 203.7559 216.1666 223.3799 228.1497 277.3623 279.3704 320.8841 322.5227 341.8471 381.4239 403.7650 429.4736 432.9035 447.6664 482.1169 489.4082 525.6155 546.9249 554.6224 598.8652 609.5137 618.0671 635.8909 678.1523 691.7142 707.1884 740.4869 754.0083 772.7474 787.0637 794.9934 819.5760 842.1615 846.0395 855.3071 868.8091 876.3675 887.8735 895.2221 919.2753 927.0924 948.0447 962.6302 978.1938 981.8008 991.5829 999.1613 1000.9447 1028.6512 1035.3250 1039.7182 1043.9639 1046.8532 1058.4226 1064.1706 1071.7991 1076.1278 1093.0753 1111.4286 1112.7550 1149.8368 1173.6912 1179.7689 1191.3631 1191.6954 1192.5447 1206.9136 1218.2922 1238.0327 1245.4018 1254.4993 1257.3859 1260.8445 1276.7108 1292.3314 1309.0793 1310.0858 1315.8455 1331.1831 1335.2997 1340.6910 1342.5396 1345.0694 1354.2942 1362.9330 1365.6321 1379.3679 1389.2546 1415.8342 1442.7968 1445.7778 1449.5446 1460.8157 1463.8922 1464.3343 1465.0385 1471.8742 1479.3855 1484.1502 1498.1834 1582.9698 1593.0124 1613.1771 1638.4534 2962.2021 2966.0426 2967.9224 2973.3584 2973.9263 2979.8526 2996.9569 2998.8574 3029.1657 3031.9679 3032.7104 3038.8402 3040.0402 3047.7776 3049.6438 3055.3801 3078.0350 3089.4828 3118.5116 3125.5491 3133.5361 3136.4000 3147.0744 3164.6443 3366.5658 3.0289 4.9414 4.3799 5.0325 4.7275 5.2324 3.1189 1.3148 4.6368 2.6697 3.4385 3.2364 4.4185 3.8922 2.2798 3.4217 5.1086 4.8250 2.9618 3.0571 2.1653 4.6674 2.8265 3.7823 2.9437 3.5598 3.1912 2.0408 3.5047 4.8236 3.1408 4.4942 4.8929 5.9357 5.3958 3.9936 5.2194 1.7579 3.7752 2.2043 2.3745 1.4434 2.6227 3.2962 3.4235 2.3190 1.2491 3.6318 1.8372 2.5316 1.5329 1.8398 1.5112 2.7425 2.7318 1.4819 2.0978 4.3282 1.4428 2.2038 2.1686 2.2791 1.7674 1.9044 1.8178 1.1849 2.6315 1.4626 1.9931 1.7874 3.0986 3.4624 2.4966 1.0747 1.5094 1.5667 1.8821 1.2281 1.8473 1.5314 1.6789 1.5902 1.4751 1.3252 1.2717 1.6383 1.4071 1.3380 1.4786 1.4969 1.3663 1.3595 1.4542 1.5059 1.3602 1.7469 1.8589 1.7769 1.2883 3.4001 2.0707 1.1762 2.0256 1.1440 1.0898 1.2066 1.0944 1.0899 1.0816 1.0994 2.2714 1.0944 7.1302 5.9894 6.0323 10.8004 1.0642 1.0639 1.0640 1.0624 1.0619 1.0603 1.0809 1.0378 1.1028 1.0967 1.0959 1.0990 1.1026 1.0865 1.1031 1.0857 1.0882 1.0943 1.0857 1.0871 1.1021 1.0916 1.0961 1.1014 1.0764 0.0006 0.0015 0.0024 0.0047 0.0058 0.0113 0.0110 0.0065 0.0273 0.0180 0.0402 0.0601 0.1081 0.1072 0.0670 0.1049 0.2316 0.2219 0.1797 0.1874 0.1491 0.4001 0.2715 0.4110 0.3250 0.4203 0.4370 0.2880 0.5705 0.8501 0.5692 0.9497 1.0710 1.3360 1.2855 1.0821 1.4714 0.5180 1.2196 0.7384 0.8354 0.5268 0.9766 1.3045 1.4306 0.9780 0.5384 1.6152 0.8314 1.1759 0.7238 0.9160 0.7653 1.4523 1.4915 0.8354 1.1914 2.5074 0.8487 1.3009 1.3520 1.4393 1.1257 1.2229 1.1737 0.7821 1.7558 0.9900 1.3599 1.2583 2.2551 2.5260 1.9448 0.8723 1.2378 1.3101 1.5748 1.0291 1.5854 1.3392 1.5161 1.4532 1.3678 1.2344 1.1911 1.5734 1.3846 1.3509 1.4952 1.5270 1.4265 1.4282 1.5400 1.5992 1.4500 1.8877 2.0345 1.9525 1.4442 3.8664 2.4456 1.4426 2.4946 1.4163 1.3703 1.5234 1.3827 1.3783 1.3806 1.4176 2.9478 1.4472 10.5268 8.9551 9.2490 17.0828 5.5017 5.5144 5.5219 5.5340 5.5332 5.5469 5.7202 5.4991 5.9618 5.9400 5.9388 5.9794 6.0038 5.9464 6.0444 5.9715 6.0744 6.1542 6.2211 6.2569 6.3759 6.3267 6.3959 6.4992 7.1880 0.2502 0.5451 1.3956 0.6950 0.8087 3.6903 1.8828 1.3665 1.6063 5.8131 0.7898 1.2885 0.3229 5.3351 3.6678 7.9565 0.4569 0.7418 5.1286 6.0229 3.8121 3.1178 0.1201 2.0107 6.1770 1.2727 4.1352 6.4240 15.5593 1.5501 0.2501 10.2514 22.9792 8.6800 4.6722 5.9671 19.2280 44.3812 54.4252 53.7918 13.2063 0.3808 6.1055 2.7449 10.1516 5.2545 0.3781 15.4626 5.3298 1.0186 15.9771 0.3044 2.8017 3.6680 8.7428 1.2815 6.7403 2.8015 4.1008 15.8855 3.9647 3.9297 8.1713 2.0492 0.8629 0.4431 1.3418 1.0076 3.8013 10.4951 9.4255 11.4450 1.6753 0.1402 5.8452 4.2502 8.2418 7.6706 4.4794 2.4022 31.8073 83.3167 12.9599 7.1789 2.9585 60.4400 27.2001 0.6495 53.5835 11.1981 9.7447 1.0133 0.3279 4.3693 0.3238 34.6803 34.0789 22.9075 75.8921 2.5145 36.9352 26.6071 6.9063 52.8376 1.2223 21.5077 6.0897 10.1205 19.0531 3.1808 18.5799 12.7887 173.9184 5.7975 9.0568 299.7758 20.6420 19.5123 30.5267 32.0281 31.3084 38.2159 30.9462 7.5896 20.8031 81.3801 68.7138 2.0326 0.4553 8.0596 109.0378 4.2362 26.8308 10.1428 11.7229 0.0762 6.3879 14.1875 30.4035 25.1117 1.4471 8 8 7 7 7 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 -0.01 -0.02 0.02 0.00 -0.03 -0.08 0.00 -0.04 0.02 0.01 0.01 -0.04 0.02 0.04 -0.02 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.06 0.02 0.00 -0.02 0.01 -0.04 0.00 -0.16 0.03 0.05 0.19 -0.03 -0.03 -0.15 0.04 0.02 0.20 0.00 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