Gaussian 09 GINC-KIMIK2029 CBGUSER 000213382 EM64L-G09RevD.01 17-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 298.2301999999998 0 1 AuxInfo=1/0/N:22,8,24,23,16,18,6,7,10,21,20,14,15,4,5,9,11,19,17,12,13,3,1,2/E:(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s2;s15s16;s17;s17;s19;s19;s20;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7152.inp" -scrdir="/scratch/" chk=000213382.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 000213382 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 11 12 13 17 4 5 9 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 11 37 38 39 40 13 14 15 16 41 18 42 18 43 19 20 44 21 22 23 45 24 46 47 48 49 24 50 51 1.4607 1.3678 1.3991 1.3956 1.5025 1.5008 1.5014 1.5377 1.1111 1.1123 1.5378 1.1113 1.1115 1.5337 1.1049 1.1083 1.5337 1.1084 1.1048 1.1055 1.1063 1.5369 1.1113 1.1147 1.5258 1.1116 1.108 1.1048 1.1066 1.4209 1.4001 1.3936 1.3983 1.0934 1.4006 1.0897 1.3968 1.0898 1.4172 1.3957 1.0873 1.3968 1.4911 1.3998 1.0868 1.4023 1.0891 1.0994 1.0966 1.1027 1.395 1.0886 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 3 3 3 10 10 35 9 9 9 11 11 37 1 1 1 10 10 39 1 1 13 2 2 12 12 12 16 13 13 18 14 14 18 2 2 19 15 15 16 17 17 21 17 17 23 19 19 24 19 19 19 47 47 48 20 20 24 21 21 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 12 17 5 9 9 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 10 39 40 39 40 40 13 14 14 12 15 15 16 41 41 18 42 42 18 43 43 19 20 20 16 44 44 21 22 22 23 45 45 24 46 46 47 48 49 48 49 49 24 50 50 23 51 51 119.1755 117.859 110.7352 110.0974 111.178 109.8023 112.6949 107.8651 109.8609 109.5028 107.0216 109.8725 112.655 107.8473 109.8913 109.4965 106.9811 111.0914 109.6534 109.3808 110.5363 109.5809 106.4845 111.0861 109.3668 109.6803 109.5825 110.5373 106.4739 109.914 110.1855 110.1699 110.1884 110.1734 106.1493 110.7496 113.0544 108.4028 109.3732 108.6831 106.3984 113.5231 108.7672 110.2507 108.8406 109.0991 106.0823 109.0257 111.2554 100.3266 113.0567 112.2146 110.2621 114.7589 126.0094 119.2 121.5145 117.291 120.8752 119.5409 120.0271 120.4315 119.285 119.4128 121.2992 120.9923 119.1935 119.814 113.37 124.1583 122.4397 120.1025 119.6289 120.2684 117.4338 120.8145 121.7495 118.5067 120.8647 120.6277 120.9564 119.5016 119.5419 110.8973 112.2031 111.3129 107.8765 106.8465 107.463 120.3847 119.4445 120.1708 120.2783 119.5987 120.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 17 17 13 13 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 1 1 14 14 1 1 13 13 2 2 12 12 12 12 41 41 13 13 42 42 14 14 43 43 2 2 20 20 2 2 19 19 17 17 22 22 17 17 17 21 21 21 17 17 45 45 19 19 46 46 20 20 50 50 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 11 11 11 12 12 13 13 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 39 40 13 14 12 15 19 20 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 11 37 38 11 37 38 11 37 38 1 39 40 1 39 40 1 39 40 2 15 2 15 16 41 16 41 18 42 18 42 18 43 18 43 16 44 16 44 15 44 15 44 21 22 21 22 23 45 23 45 24 46 24 46 47 48 49 47 48 49 24 50 24 50 23 51 23 51 21 51 21 51 93.661 -31.6944 -148.3476 -172.7465 9.333 -75.7869 110.6488 170.4201 -11.5994 60.1484 -62.6699 179.4146 -176.4947 60.687 -57.2285 -60.1307 62.7502 -179.4189 177.138 -59.981 57.8498 163.2819 -73.5732 44.1342 -73.6201 49.5249 167.2322 -57.5999 179.921 63.4951 66.8768 -55.6023 -172.0283 -175.857 61.6639 -54.7621 57.5471 -63.5372 -179.9576 -66.9482 171.9675 55.5471 175.8207 54.7364 -61.684 54.9838 176.6023 -66.6059 176.9504 -61.4311 55.3607 -65.9936 55.625 172.4168 -54.9216 -176.5384 66.666 66.0358 -55.581 -172.3766 -176.9195 61.4637 -55.3319 -57.5167 -178.8416 65.2325 177.2351 55.9102 -60.0157 61.4618 -59.863 -175.7889 -88.0806 36.2205 161.6982 33.2031 157.5042 -77.0181 148.5376 -87.1613 38.3164 9.1498 -177.5149 -172.7772 0.5582 177.7262 -2.5312 -0.1105 179.6321 172.8136 -6.556 -0.7943 179.8362 -0.0891 -179.934 -179.8306 0.3245 0.5876 -179.5767 179.9449 -0.2194 -0.1494 -179.9841 179.6945 -0.1401 177.7798 -1.6817 -0.2401 -179.7016 -177.6896 2.6595 0.1138 -179.5371 0.1757 -179.9326 179.6318 -0.4765 96.0504 -143.2369 -22.7623 -83.3876 37.3252 157.7998 0.0808 -179.9666 179.7326 -0.3149 0.0087 179.9428 -179.8829 0.0512 -0.142 179.9243 179.9058 -0.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16658 LenP2D= 51048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.38D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00194 0.00283 0.00455 0.00490 0.00595 0.00697 0.00794 0.01023 0.01540 0.01583 0.01850 0.01958 0.01971 0.01999 0.02014 0.02087 0.02097 0.02101 0.02105 0.02112 0.02112 0.02115 0.02125 0.02126 0.02131 0.02134 0.02140 0.02157 0.02808 0.02930 0.03350 0.03695 0.04027 0.04261 0.04389 0.04505 0.04892 0.04966 0.04997 0.05449 0.05512 0.05811 0.05896 0.06128 0.06647 0.07180 0.07347 0.07404 0.07867 0.07986 0.07998 0.08473 0.08713 0.08972 0.09083 0.09171 0.09512 0.11584 0.11959 0.12273 0.12601 0.13139 0.14509 0.15113 0.15455 0.15894 0.15967 0.15997 0.15999 0.16000 0.16002 0.16003 0.16008 0.16057 0.16138 0.16323 0.18567 0.21042 0.21905 0.21995 0.22205 0.22366 0.22519 0.23270 0.24359 0.24526 0.24676 0.24774 0.25257 0.25432 0.26571 0.27470 0.28286 0.28377 0.28715 0.29739 0.29805 0.30877 0.31920 0.32130 0.32152 0.32330 0.32417 0.32457 0.32474 0.32567 0.32741 0.32781 0.32798 0.32885 0.33007 0.33075 0.33100 0.33153 0.33161 0.33276 0.33365 0.33616 0.33783 0.34103 0.34594 0.34804 0.34849 0.34898 0.34990 0.35128 0.35153 0.35268 0.35353 0.38971 0.40462 0.40957 0.41922 0.42262 0.44227 0.44822 0.45443 0.45749 0.45902 0.45946 0.46037 0.46232 0.46385 0.47188 0.50562 0.60517 RFO step: Lambda=-1.64764772D-08. 1 2 0.00087476 0.00000054 0.00000015 0.00000003 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 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 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 2.80346 2.63927 2.67791 2.68442 2.81706 2.81163 2.81363 2.91310 2.12008 2.09017 2.91584 2.12159 2.08726 2.92020 2.09178 2.09406 2.92028 2.09305 2.09207 2.09065 2.09728 2.91625 2.11628 2.09062 2.90082 2.09133 2.09392 2.08683 2.08683 2.69756 2.67628 2.65774 2.67337 2.07379 2.67348 2.06846 2.66932 2.07124 2.68587 2.66650 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-1.11896 3.11961 -1.14863 3.03091 0.98630 3.09102 0.98738 -1.05723 0.94195 3.07853 -1.15327 3.06237 -1.08423 0.96716 -1.15442 0.98216 3.03355 -0.93709 -3.07404 1.15736 1.15969 -0.97726 -3.02905 -3.05679 1.08945 -0.96234 -1.05931 3.11028 1.07811 3.05114 0.93756 -1.09462 1.03118 -1.08241 -3.11458 -1.25101 0.90885 3.02955 0.86381 3.02367 -1.13883 2.86910 -1.25423 0.86646 0.05954 3.09694 -3.05988 -0.02248 -3.10721 -0.01325 0.00983 3.10379 3.05955 -0.08509 0.01957 -3.12507 0.00567 3.13501 -3.08813 0.04121 -0.00385 3.13846 3.14089 0.00001 -0.00879 3.13208 -3.13800 0.00287 3.09707 -0.04920 0.00226 3.13917 -3.09516 0.04090 -0.00395 3.13211 0.00082 3.13951 -3.13599 0.00270 1.08784 -3.08518 -0.97240 -2.05868 0.05149 2.16427 0.00254 3.13946 -3.13349 0.00343 -0.00214 3.14133 -3.14080 0.00267 0.00042 3.14013 -3.13646 0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.003887 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.983221e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 11 12 13 17 4 5 9 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 11 37 38 39 40 13 14 15 16 41 18 42 18 43 19 20 44 21 22 23 45 24 46 47 48 49 24 50 51 1.4835 1.3966 1.4171 1.4205 1.4907 1.4879 1.4889 1.5415 1.1219 1.1061 1.543 1.1227 1.1045 1.5453 1.1069 1.1081 1.5453 1.1076 1.1071 1.1063 1.1098 1.5432 1.1199 1.1063 1.535 1.1067 1.1081 1.1043 1.1043 1.4275 1.4162 1.4064 1.4147 1.0974 1.4147 1.0946 1.4125 1.0961 1.4213 1.4111 1.0947 1.4148 1.5145 1.4128 1.0949 1.4154 1.0969 1.1058 1.1036 1.1052 1.4126 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 3 3 3 10 10 35 9 9 9 11 11 37 1 1 1 10 10 39 1 1 13 2 2 12 12 12 16 13 13 18 14 14 18 2 2 19 15 15 16 17 17 21 17 17 23 19 19 24 19 19 19 47 47 48 20 20 24 21 21 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 12 17 5 9 9 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 10 39 40 39 40 40 13 14 14 12 15 15 16 41 41 18 42 42 18 43 43 19 20 20 16 44 44 21 22 22 23 45 45 24 46 46 47 48 49 48 49 49 24 50 50 23 51 51 120.6751 119.8296 110.8114 111.0083 112.6872 111.2818 110.8134 108.0699 109.0697 110.2426 107.2815 111.4196 110.4167 108.9884 109.1851 109.5637 107.1693 110.7786 109.3417 108.9119 110.7317 109.4577 107.5435 110.9018 108.8431 109.241 109.5061 110.7334 107.5341 109.9187 110.6256 109.3002 110.5921 109.3719 106.972 113.8187 111.1481 107.6174 108.7394 108.5039 106.7392 114.4963 108.4594 110.7692 108.3339 108.0376 106.4173 110.6229 110.8719 104.2158 111.3204 110.2628 109.3154 115.5148 125.3848 119.0864 120.8349 118.3185 120.5857 119.9031 119.8568 120.1837 120.1964 118.1914 121.612 120.8179 119.0892 120.0892 115.1199 122.7746 122.0486 119.398 119.9849 120.6171 117.2981 120.3182 122.3831 119.2737 120.0711 120.6544 121.713 118.5292 119.7576 111.2466 111.031 110.8403 108.464 106.2972 108.8028 120.1012 119.5359 120.3623 119.565 120.0908 120.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 17 17 13 13 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 1 1 14 14 1 1 13 13 2 2 12 12 12 12 41 41 13 13 42 42 14 14 43 43 2 2 20 20 2 2 19 19 17 17 22 22 17 17 17 21 21 21 17 17 45 45 19 19 46 46 20 20 50 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 11 11 11 12 12 13 13 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 39 40 13 14 12 15 19 20 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 11 37 38 11 37 38 11 37 38 1 39 40 1 39 40 1 39 40 2 15 2 15 16 41 16 41 18 42 18 42 18 43 18 43 16 44 16 44 15 44 15 44 21 22 21 22 23 45 23 45 24 46 24 46 47 48 49 47 48 49 24 50 24 50 23 51 23 51 21 51 21 108.681 -15.3233 -132.8251 164.8657 -16.5114 -67.722 118.1122 165.1707 -17.525 58.9015 -62.6439 -179.9226 -175.0855 63.3691 -53.9095 -58.6164 62.8962 -179.6396 176.3129 -62.1746 55.2897 165.7202 -71.0979 45.4439 -69.3165 53.8654 170.4072 -56.9269 -179.2336 63.5116 65.6291 -56.6777 -173.9325 -176.8233 60.8699 -56.3848 56.4159 -64.1147 178.7378 -65.8099 173.6595 56.512 177.1023 56.5718 -60.5757 53.9649 176.3835 -66.0823 175.4572 -62.1242 55.4101 -66.1483 56.2703 173.8046 -53.6821 -176.1206 66.3215 66.4544 -55.984 -173.542 -175.1315 62.4301 -55.1279 -60.706 178.1951 61.7547 174.808 53.7091 -62.7312 59.0701 -62.0289 -178.4692 -71.6477 52.0988 173.6042 49.5203 173.2669 -65.2278 164.4209 -71.8326 49.6728 3.3994 177.4329 -175.316 -1.2824 -178.0199 -0.7451 0.558 177.8328 175.2997 -4.8749 1.1188 -179.0559 0.3268 179.6241 -176.939 2.3583 -0.222 179.8206 179.9588 0.0014 -0.5018 179.4553 -179.7921 0.165 177.4521 -2.8141 0.1263 179.8601 -177.3425 2.3382 -0.2224 179.4584 0.0475 179.8803 -179.6803 0.1525 62.4118 -176.6878 -55.6335 -117.8683 3.0321 124.0864 0.1433 179.8769 -179.5356 0.198 -0.1218 179.9854 -179.9526 0.1546 0.0241 179.9166 -179.7073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:22,8,24,23,16,18,6,7,10,21,20,14,15,4,5,9,11,19,17,12,13,3,1,2/E:(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s2;s15s16;s17;s17;s19;s19;s20;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764809 0.1127267 0.1026828 -9.94695 -9.94436 -9.91787 -9.91779 -9.91601 -9.90151 -9.90009 -9.89842 -9.89771 -9.89564 -9.89558 -9.89179 -9.89128 -9.89099 -9.88913 -9.88751 -9.88589 -9.88308 -9.87119 -0.98962 -0.97090 -0.83820 -0.78266 -0.76655 -0.73117 -0.70590 -0.69634 -0.68293 -0.68040 -0.67099 -0.65269 -0.62139 -0.60652 -0.57897 -0.57033 -0.56033 -0.54644 -0.52641 -0.51770 -0.51371 -0.49446 -0.48562 -0.46786 -0.44004 -0.43693 -0.42804 -0.42629 -0.41650 -0.41120 -0.40587 -0.40168 -0.39306 -0.38221 -0.37845 -0.37813 -0.36988 -0.36614 -0.36050 -0.35501 -0.35086 -0.34087 -0.33497 -0.33270 -0.33019 -0.32733 -0.31951 -0.31442 -0.30995 -0.30530 -0.30072 -0.29294 -0.28525 -0.28306 -0.27543 -0.27328 -0.27175 -0.27017 -0.26635 -0.21956 -0.20776 -0.18716 -0.17885 -0.17435 -0.03378 -0.02275 -0.01772 -0.00721 0.05249 0.07512 0.08267 0.08713 0.08869 0.09427 0.09732 0.10088 0.10724 0.11475 0.11773 0.12202 0.12356 0.12953 0.13349 0.14015 0.14132 0.14672 0.14797 0.15231 0.15478 0.15562 0.15823 0.16292 0.16493 0.16969 0.17719 0.18095 0.18362 0.19020 0.19149 0.19672 0.19920 0.20420 0.20663 0.20727 0.21338 0.21469 0.22059 0.22299 0.22995 0.23448 0.24310 0.24385 0.25071 0.25456 0.26460 0.26700 0.26821 0.27824 0.28085 0.28457 0.28692 0.29538 0.29818 0.30145 0.30418 0.30717 0.31263 0.32303 0.33399 0.33713 0.34136 0.34398 0.35657 0.36223 0.36299 0.36657 0.36771 0.37482 0.38064 0.38384 0.38820 0.39106 0.39607 0.40146 0.40422 0.41058 0.41695 0.41866 0.42149 0.42618 0.42862 0.43142 0.43830 0.43946 0.44700 0.45182 0.45720 0.46426 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:22,8,24,23,16,18,6,7,10,21,20,14,15,4,5,9,11,19,17,12,13,3,1,2/E:(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s2;s15s16;s17;s17;s19;s19;s20;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4478872 0.1171555 0.1052849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 281 282 283 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16714 LenP2D= 51218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.95D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 283 284 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.79585756623 -1019.91377992484 -0.117922358610 -1020.15709772970 -0.243317804860 -1020.16936887757 -0.012271147870 -1020.22542070973 -0.056051832163 -1020.22684022770 -0.001419517968 -1020.22693417350 -0.000093945793 -1020.22696842470 -0.000034251206 -1020.22673904931 0.000229375396 -1020.22674756903 -0.000008519718 -1020.22674521101 0.000002358018 -1020.22674850513 -0.000003294125 -1020.22674855421 -0.000000049077 -1020.22674855619 -0.000000001977 -1020.22674855631 -0.000000000122 -1020.22674855636 -0.000000000051 -1020.22674855632 0.000000000041 -1020.22674856 17 1.015739076459e+03 -6.471066219963e+03 2.386831507846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 1.48314019e+00 -3.56181983e-02 1.36180676e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 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 -0.006435361 -0.004209775 -0.005034736 0.004428808 -0.001718331 0.004462512 0.002368667 -0.014242425 0.010943665 -0.006902247 0.009130694 -0.004909624 -0.008481802 0.008884256 -0.007485610 -0.001358234 0.002954767 0.005687977 0.002737462 -0.000245648 -0.006101747 0.004865888 0.004092909 0.000333269 -0.003917774 0.008621424 0.001319294 0.003824530 -0.008155960 -0.003243949 -0.004461588 -0.001185231 -0.014812806 -0.013250640 0.000111360 0.004549665 0.001539754 0.000655550 0.008669009 0.009320529 0.002841432 -0.003993284 -0.002057618 -0.000057951 0.002815384 0.006979911 0.006160022 0.005911512 -0.007447713 -0.013407358 -0.004892562 -0.004551416 0.006143162 0.010202389 0.002470897 0.004280102 -0.000462926 0.003319410 0.004621614 0.002102870 -0.003109380 -0.000752067 -0.005102503 0.005643988 -0.010325259 0.008571068 0.001437538 0.009652062 -0.002252236 -0.006712054 -0.000447686 -0.009607870 0.002670442 -0.004768839 0.000045886 0.002386213 -0.002136747 -0.002033713 0.000591326 -0.003538908 0.004736783 0.001871889 0.000560680 0.003611008 0.000430854 -0.000487250 0.002091732 -0.000573128 -0.001260027 -0.001108922 -0.001329974 -0.000776716 0.000987113 0.001471951 -0.001554608 -0.000771874 0.000611746 0.000909522 -0.000126927 -0.000175083 -0.002525250 0.000860742 0.003909687 -0.001997951 0.000867713 0.005010948 0.000048507 -0.003141164 0.001105395 0.003285353 -0.001987150 0.000279627 0.000225168 0.000516988 0.002606915 -0.003323788 -0.003047742 0.008191851 -0.000687869 0.000256501 0.001146242 0.000357870 0.001618121 -0.002760971 -0.001772045 0.000206246 0.002809642 0.002296558 0.002126022 -0.001125702 0.002528493 0.004533095 0.002436418 0.003407425 0.002798455 -0.002280091 -0.004401757 -0.001943510 -0.004120648 -0.001784768 0.003078775 -0.002046452 -0.002703585 -0.004847429 -0.000718169 0.000591361 0.000091728 0.000174909 0.004531033 -0.001943018 -0.002827392 0.001576473 -0.005144219 0.014812806 0.004704402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.23873314161 -1020.23878050261 -0.000047360994 -1020.23878034218 0.000000160426 -1020.23878065682 -0.000000314643 -1020.23878069451 -0.000000037689 -1020.23878070015 -0.000000005633 -1020.23878070039 -0.000000000243 -1020.23878070047 -0.000000000080 -1020.23878070 8 1.014940469069e+03 -6.458011206700e+03 2.380802911748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 -18.787486 -18.783695 -13.992745 -9.962820 -9.956253 -9.951333 -9.948133 -9.920126 -9.919148 -9.917132 -9.903587 -9.903225 -9.902560 -9.901463 -9.899975 -9.898100 -9.895293 -9.894245 -9.893864 -9.893410 -9.892871 -9.892696 -9.890041 -9.877194 -0.973833 -0.953804 -0.842956 -0.775685 -0.761061 -0.729582 -0.704069 -0.691824 -0.680896 -0.677830 -0.667030 -0.650244 -0.620748 -0.605450 -0.577320 -0.564608 -0.561729 -0.545574 -0.525324 -0.517762 -0.512140 -0.493172 -0.482350 -0.464405 -0.439337 -0.431896 -0.426888 -0.422005 -0.413133 -0.409882 -0.406290 -0.402303 -0.390643 -0.380304 -0.379082 -0.375443 -0.369523 -0.362947 -0.360849 -0.356554 -0.348666 -0.340371 -0.335688 -0.332117 -0.327496 -0.326258 -0.318789 -0.310349 -0.308132 -0.304899 -0.303099 -0.297702 -0.284716 -0.283126 -0.278512 -0.273871 -0.271655 -0.270262 -0.262283 -0.217054 -0.208143 -0.188574 -0.179510 -0.171996 -0.034559 -0.026538 -0.020501 -0.013485 0.043464 0.075847 0.079163 0.084379 0.087746 0.091592 0.098642 0.103438 0.106947 0.109616 0.115529 0.117542 0.124738 0.126306 0.129781 0.133808 0.137479 0.142775 0.146622 0.149780 0.150200 0.154596 0.156194 0.159147 0.162830 0.166265 0.176638 0.177351 0.181286 0.189099 0.190949 0.193904 0.195230 0.196599 0.198743 0.200717 0.206048 0.208409 0.214714 0.223365 0.227163 0.235751 0.238112 0.242125 0.249571 0.252354 0.262462 0.264892 0.265940 0.272554 0.277353 0.278976 0.285648 0.292320 0.293794 0.299435 0.301856 0.306842 0.313191 0.320415 0.328177 0.336374 0.340678 0.344862 0.354569 0.360889 0.363640 0.364991 0.365296 0.368904 0.376001 0.378580 0.381784 0.385460 0.388590 0.393933 0.398595 0.401753 0.411154 0.413187 0.418798 0.420219 0.422809 0.428312 0.431837 0.437477 0.438904 0.442589 0.455040 0.461071 0.464896 0.475638 0.483112 0.485207 0.495057 0.504982 0.508323 0.518329 0.526393 0.530156 0.547436 0.548964 0.552067 0.573582 0.590089 0.598346 0.611948 0.613377 0.620379 0.637458 0.644979 0.652720 0.664007 0.681484 0.692184 0.712653 0.714424 0.742116 0.746030 0.760035 0.795291 0.838296 0.841321 0.865222 0.865832 0.897143 0.899707 0.907946 0.921296 0.927225 0.931992 0.945767 0.953740 0.960378 0.964873 0.970812 0.977167 0.986769 1.001365 1.014395 1.026971 1.035093 1.047048 1.056646 1.071072 1.081114 1.083014 1.095435 1.103706 1.117272 1.129455 1.136800 1.148243 1.154333 1.159318 1.162500 1.175407 1.178583 1.193565 1.206525 1.213933 1.219862 1.234846 1.249268 1.260433 1.278307 1.312048 1.338621 1.386207 1.394369 1.399132 1.433390 1.461039 1.491081 1.512604 1.585805 1.827843 1.843669 22.289773 22.322723 22.468718 22.513847 22.546877 22.549176 22.586938 22.591770 22.592316 22.597894 22.626391 22.646099 22.656892 22.659342 22.670360 22.672429 22.679244 22.681249 22.711560 22.784619 22.797646 31.549592 41.581858 41.602447 29.115523 29.116024 22.049361 15.955578 15.955396 15.956089 15.958862 15.958238 15.958213 15.958182 15.955838 15.954526 15.955092 15.956780 15.956105 15.953857 15.956175 15.957930 15.958415 15.957505 15.954228 15.955442 15.956182 15.956104 2.476738 2.602906 1.687788 1.555518 1.555158 1.390458 1.540643 1.570780 1.445116 1.644297 1.696034 1.724432 1.589913 1.517544 1.491036 1.647557 1.419364 1.498282 1.470157 1.484924 1.535752 1.202400 1.376772 1.453469 1.100076 1.282469 1.167162 1.208608 1.282404 1.286423 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57.409041 57.405712 57.405136 57.405168 57.406792 57.400302 57.396309 57.387103 57.386138 57.395460 57.382575 57.387743 57.385724 57.397142 57.383086 57.383399 80.072698 105.840525 105.839332 1.014940469069D+03 PT14335.100S 2017-11-17T05:42:55.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13226 0.85938 0.94115 0.89752 1.10005 1.26272 1.09392 0.27355 0.42569 0.25687 1.13222 0.85942 0.93641 0.91168 1.17428 1.18625 1.10879 0.33709 0.37731 0.27719 1.15953 0.83074 0.83652 0.79448 0.94114 1.08338 0.94742 0.12069 0.28208 0.11433 1.17435 0.81417 0.73063 0.63383 0.92192 0.90177 0.79997 0.17158 0.13909 0.08799 1.17434 0.81420 0.73125 0.62772 0.82938 0.89855 0.89893 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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 O O N 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 -0.243100 -0.300638 -0.110295 -0.375295 -0.347692 -0.404087 -0.402387 -0.400340 -0.360803 -0.439581 -0.323221 0.254366 0.152829 -0.339035 -0.353369 -0.268319 0.218208 -0.240462 0.297377 -0.341546 -0.359424 -0.814679 -0.246857 -0.255495 0.190865 0.224851 0.183674 0.205440 0.196036 0.203265 0.202963 0.196053 0.215686 0.194803 0.203863 0.237612 0.238575 0.208998 0.230616 0.221453 0.273197 0.261028 0.228581 0.230695 0.257755 0.234648 0.234482 0.219101 0.259068 0.225893 0.224645 0.00000 -9.95133 -9.94813 -9.92013 -9.91915 -9.91713 -9.90359 -9.90322 -9.90256 -9.90146 -9.89998 -9.89810 -9.89529 -9.89424 -9.89386 -9.89341 -9.89287 -9.89270 -9.89004 -9.87719 -0.97383 -0.95380 -0.84296 -0.77568 -0.76106 -0.72958 -0.70407 -0.69182 -0.68090 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22.54688 22.54918 22.58694 22.59177 22.59232 22.59789 22.62639 22.64610 22.65689 22.65934 22.67036 22.67243 22.67924 22.68125 22.71156 22.78462 22.79765 31.54959 41.58186 41.60245 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 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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 1.13230 0.85939 0.94033 0.90983 1.14816 1.19812 1.08943 0.32439 0.40217 0.26486 1.13226 0.85942 0.93649 0.91924 1.16215 1.21536 1.07345 0.34365 0.39379 0.27541 1.15943 0.83084 0.82957 0.78026 0.98235 1.09960 0.91739 0.14863 0.29304 0.06659 1.17435 0.81419 0.73076 0.63090 0.92825 0.90196 0.79439 0.19065 0.13045 0.07204 1.17434 0.81420 0.73107 0.62779 0.83024 0.90265 0.89447 0.08634 0.13818 0.15055 1.17429 0.81421 0.72327 0.62902 0.87567 0.87870 0.90509 0.09669 0.13638 0.16796 1.17429 0.81423 0.72374 0.62464 0.90380 0.87911 0.87637 0.14829 0.13221 0.12005 1.17430 0.81428 0.72403 0.61424 0.87832 0.91912 0.85652 0.13600 0.21535 0.06583 1.17434 0.81419 0.73162 0.62441 0.88270 0.83713 0.90743 0.14562 0.11453 0.11294 1.17429 0.81417 0.72692 0.62304 0.89421 0.88955 0.88332 0.14007 0.14803 0.13515 1.17443 0.81412 0.74678 0.63588 0.76962 0.94601 0.86326 0.08482 0.14257 0.13032 1.17442 0.81389 0.77202 0.31272 0.93351 0.81445 0.79438 -0.05900 0.14001 0.06304 1.17437 0.81393 0.76364 0.35464 0.82547 0.82624 0.89937 0.02785 0.08375 0.06519 1.17431 0.81405 0.74721 0.54159 0.93773 0.83569 0.86509 0.15122 0.14931 0.12641 1.17438 0.81407 0.75302 0.54150 0.93759 0.82313 0.85932 0.16144 0.15883 0.12157 1.17441 0.81411 0.75207 0.54766 0.91840 0.82842 0.85834 0.05739 0.19103 0.12176 1.17447 0.81386 0.77527 0.34532 0.83669 0.94084 0.74633 0.11292 -0.01520 0.03099 1.17438 0.81418 0.75145 0.52590 0.89886 0.83611 0.87863 -0.02151 0.19612 0.18489 1.17437 0.81397 0.75465 0.39278 0.81982 0.87556 0.89433 0.09862 -0.07685 -0.06553 1.17433 0.81410 0.75049 0.51106 0.83910 0.89598 0.89972 0.22792 0.14372 0.08691 1.17441 0.81407 0.75324 0.54195 0.81470 0.90541 0.88826 0.23526 0.16938 0.09302 1.17419 0.81431 0.72404 0.72130 0.93100 0.87827 0.92204 0.23868 0.17453 0.21175 1.17441 0.81415 0.75370 0.53285 0.80694 0.90900 0.88806 0.16704 0.12568 0.07049 1.17439 0.81419 0.75221 0.52003 0.81744 0.88691 0.90722 0.19554 0.01710 0.16516 0.51092 0.30485 0.51655 0.25570 0.51017 0.31763 0.51959 0.27288 0.51363 0.28972 0.51252 0.28656 0.51224 0.28606 0.51367 0.29162 0.51546 0.26853 0.51299 0.29582 0.51190 0.29230 0.51473 0.24746 0.50958 0.26068 0.51258 0.28525 0.51314 0.26065 0.51525 0.25915 0.50642 0.19965 0.51182 0.23290 0.51600 0.26119 0.51561 0.25714 0.51291 0.23532 0.51683 0.25452 0.50706 0.25477 0.51178 0.27847 0.50657 0.25007 0.51637 0.26079 0.51631 0.26178 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 O O N 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 -0.268963 -0.311205 -0.107714 -0.367933 -0.349827 -0.401281 -0.396748 -0.397990 -0.344923 -0.428746 -0.307801 0.240574 0.165545 -0.342615 -0.344855 -0.263578 0.238506 -0.239032 0.318287 -0.343324 -0.389680 -0.790114 -0.242327 -0.250187 0.184229 0.227746 0.172199 0.207530 0.196653 0.200919 0.201698 0.194707 0.216011 0.191183 0.195795 0.237816 0.229743 0.202167 0.226207 0.225605 0.293933 0.255280 0.222809 0.227248 0.251776 0.228645 0.238174 0.209753 0.243359 0.222835 0.221913 0.00000 1.54652483e+00 2.00565900e-02 -1.33163410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9309 0.0510 -0.3385 3.9457 -137.2071 -139.6316 -136.9849 -0.2549 1.0286 3.3013 0.7341 -1.6904 0.9563 -0.2549 1.0286 3.3013 64.7347 54.7789 -17.2449 -6.3301 0.5724 -3.9525 -12.5312 38.5955 -5.6152 -5.1405 -10306.6221 -1488.3838 -2573.7108 -206.5193 -1085.6578 -292.8556 -368.7470 -1053.2084 -346.6188 -1896.0559 -2015.9131 -648.9353 -64.1296 -339.0955 -129.3058 0 -1020.2387807 9.137E-9 9.029E-6 0.545801,-1.2567737,0.7109727,-0.1895165,0.7647333,2.4544038 C01 [X(C21H27N1O2)] 1.5465248 0.0200566 -0.1331634 @ -0.000022489 0.000022737 -0.000005302 -0.000021798 0.000021918 0.000031686 0.000007909 -0.000016104 -0.000002786 0.000003566 -0.000010667 -0.000009545 -0.000010824 -0.000015949 0.000022301 0.000009318 0.000003853 -0.000003467 -0.000000880 -0.000007881 0.000010194 -0.000003913 -0.000007327 -0.000007883 0.000017462 0.000005450 -0.000010550 -0.000002315 0.000020438 0.000015985 0.000017274 -0.000029328 0.000010431 0.000008358 -0.000008815 0.000003049 0.000019337 -0.000007946 -0.000016321 0.000005723 0.000002240 -0.000006210 -0.000010189 0.000007041 0.000005247 -0.000007775 0.000008701 0.000001237 0.000003192 -0.000004601 -0.000023928 0.000013567 0.000011417 -0.000003731 0.000006166 -0.000002187 0.000011554 -0.000002301 0.000011065 0.000001301 -0.000007212 -0.000006550 -0.000012196 -0.000009510 0.000009227 -0.000003821 0.000005308 0.000000541 -0.000000421 -0.000001115 -0.000005229 0.000003173 -0.000006432 0.000005819 0.000005190 -0.000004238 0.000001160 0.000002622 -0.000002669 0.000000926 -0.000004181 -0.000001818 -0.000006642 -0.000003921 -0.000001934 0.000003146 0.000000087 0.000002695 0.000000167 -0.000001114 0.000003095 -0.000005606 -0.000004511 0.000000908 -0.000006848 -0.000003777 0.000006166 -0.000005072 -0.000004286 0.000001179 -0.000001254 0.000001398 -0.000011773 -0.000005278 0.000008277 -0.000001475 0.000000304 0.000009678 -0.000003292 -0.000007937 0.000002597 -0.000003956 -0.000011544 -0.000003397 -0.000012901 -0.000002178 -0.000004025 0.000007908 -0.000007357 -0.000006973 0.000001226 0.000005214 -0.000001331 0.000003677 0.000011064 -0.000004068 0.000002389 0.000006428 -0.000003190 0.000004593 0.000010984 -0.000004751 0.000003442 -0.000002094 -0.000003084 -0.000000818 0.000003483 0.000003644 0.000002313 0.000007922 0.000006765 -0.000002070 0.000005192 0.000009238 -0.000005222 -0.000000221 0.000005748 -0.000000465 -0.000003873 -0.000009568 0.000002615 0.000002051 -0.000003066 298.2301999999998 AuxInfo=1/0/N:22,8,24,23,16,18,6,7,10,21,20,14,15,4,5,9,11,19,17,12,13,3,1,2/E:(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s2;s15s16;s17;s17;s19;s19;s20;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213382 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:22,8,24,23,16,18,6,7,10,21,20,14,15,4,5,9,11,19,17,12,13,3,1,2/E:(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s2;s15s16;s17;s17;s19;s19;s20;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22199.inp" -scrdir="/scratch/" chk=000213382-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 000213382 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000598 0.000094 0.088052 0.024188 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.608429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2042.0290359420 294 684 294 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 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:22,8,24,23,16,18,6,7,10,21,20,14,15,4,5,9,11,19,17,12,13,3,1,2/E:(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:51OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s2;s15s16;s17;s17;s19;s19;s20;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4478872 0.1171555 0.1052849 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= 19701 NPrTT= 99375 LenC2= 16714 LenP2D= 51218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.95D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 284 285 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.82789532584 -1019.93571460671 -0.107819280866 -1020.16558446987 -0.229869863159 -1020.18228402678 -0.016699556914 -1020.23680928679 -0.054525260008 -1020.23845721328 -0.001647926492 -1020.23855911600 -0.000101902723 -1020.23859546844 -0.000036352439 -1020.23879962817 -0.000204159724 -1020.23880617763 -0.000006549464 -1020.23880389363 0.000002283999 -1020.23880711304 -0.000003219413 -1020.23880714254 -0.000000029498 -1020.23880714312 -0.000000000579 -1020.23880714319 -0.000000000071 -1020.23880714320 -0.000000000005 -1020.23880714 16 1.014940270884e+03 -6.458010923445e+03 2.380802809476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 730000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.71D+02 8.27D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.17D+01 1.66D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.96D-01 5.85D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.05D-04 6.86D-04. 83 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.54D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.16D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.02D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.045 32.444 242.322 -10.804 3.015 194.417 427.703 70.245 445.564 -32.760 6.909 367.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8336.799S 2017-11-17T06:18:36.000+01:00 -18.78750 -18.78369 -13.99275 -9.96281 -9.95625 -9.95135 -9.94812 -9.92011 -9.91915 -9.91715 -9.90359 -9.90323 -9.90256 -9.90146 -9.89998 -9.89809 -9.89529 -9.89425 -9.89388 -9.89342 -9.89288 -9.89270 -9.89005 -9.87720 -0.97384 -0.95380 -0.84296 -0.77568 -0.76106 -0.72959 -0.70407 -0.69183 -0.68090 -0.67783 -0.66703 -0.65024 -0.62074 -0.60545 -0.57732 -0.56461 -0.56173 -0.54557 -0.52533 -0.51776 -0.51214 -0.49318 -0.48235 -0.46440 -0.43934 -0.43189 -0.42688 -0.42200 -0.41313 -0.40989 -0.40629 -0.40231 -0.39064 -0.38031 -0.37908 -0.37544 -0.36953 -0.36295 -0.36085 -0.35655 -0.34867 -0.34037 -0.33569 -0.33212 -0.32750 -0.32626 -0.31879 -0.31035 -0.30813 -0.30490 -0.30309 -0.29770 -0.28472 -0.28313 -0.27851 -0.27387 -0.27166 -0.27026 -0.26228 -0.21705 -0.20814 -0.18857 -0.17951 -0.17199 -0.03456 -0.02654 -0.02051 -0.01348 0.04346 0.07584 0.07916 0.08437 0.08775 0.09160 0.09865 0.10344 0.10695 0.10961 0.11553 0.11753 0.12475 0.12631 0.12979 0.13380 0.13748 0.14278 0.14662 0.14978 0.15019 0.15460 0.15619 0.15915 0.16283 0.16626 0.17663 0.17735 0.18128 0.18909 0.19094 0.19390 0.19523 0.19660 0.19874 0.20071 0.20605 0.20841 0.21471 0.22336 0.22716 0.23574 0.23809 0.24212 0.24956 0.25234 0.26246 0.26488 0.26592 0.27254 0.27735 0.27897 0.28564 0.29231 0.29380 0.29944 0.30184 0.30683 0.31317 0.32042 0.32818 0.33635 0.34065 0.34486 0.35455 0.36088 0.36364 0.36498 0.36528 0.36890 0.37598 0.37859 0.38179 0.38546 0.38858 0.39392 0.39859 0.40177 0.41112 0.41318 0.41879 0.42021 0.42280 0.42831 0.43184 0.43746 0.43891 0.44259 0.45500 0.46106 0.46490 0.47565 0.48312 0.48522 0.49506 0.50499 0.50832 0.51833 0.52640 0.53016 0.54743 0.54896 0.55209 0.57359 0.59009 0.59837 0.61195 0.61339 0.62039 0.63747 0.64499 0.65274 0.66401 0.68149 0.69221 0.71265 0.71442 0.74210 0.74604 0.76005 0.79528 0.83830 0.84130 0.86522 0.86583 0.89714 0.89970 0.90795 0.92129 0.92722 0.93199 0.94576 0.95374 0.96038 0.96487 0.97081 0.97716 0.98676 1.00138 1.01441 1.02696 1.03508 1.04703 1.05664 1.07108 1.08111 1.08302 1.09544 1.10371 1.11727 1.12945 1.13679 1.14822 1.15432 1.15931 1.16250 1.17541 1.17857 1.19355 1.20651 1.21391 1.21985 1.23486 1.24927 1.26042 1.27830 1.31205 1.33861 1.38621 1.39436 1.39915 1.43340 1.46104 1.49111 1.51261 1.58582 1.82784 1.84364 22.28977 22.32272 22.46872 22.51385 22.54687 22.54918 22.58694 22.59177 22.59231 22.59789 22.62639 22.64610 22.65689 22.65934 22.67035 22.67243 22.67924 22.68124 22.71156 22.78462 22.79764 31.54959 41.58186 41.60244 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 O O N 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 -0.268964 -0.311128 -0.107720 -0.368354 -0.350088 -0.400982 -0.396388 -0.398439 -0.344339 -0.428931 -0.307715 0.240738 0.165625 -0.342661 -0.344887 -0.263654 0.238324 -0.239046 0.318452 -0.343342 -0.389746 -0.790190 -0.242232 -0.250223 0.184329 0.227794 0.172254 0.207570 0.196662 0.200903 0.201637 0.194671 0.216048 0.191302 0.195656 0.237694 0.229719 0.202181 0.226208 0.225586 0.293848 0.255281 0.222815 0.227258 0.251797 0.228665 0.238173 0.209745 0.243381 0.222792 0.221921 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 C C C C C C C C C C C C C C C C C C C C C -0.268964 -0.311128 -0.107720 0.043769 0.029736 -0.003418 -0.000079 0.008912 0.089011 0.002969 0.144079 0.240738 0.165625 -0.048813 -0.089606 -0.040839 0.238324 -0.011789 0.318452 -0.091545 -0.161081 -0.098890 -0.019440 -0.028303 0.00000 1.45295533e+00 -5.18980635e-01 -1.70102693e-01 2.79044567e+02 3.24442191e+01 2.42321865e+02 -1.08038856e+01 3.01463578e+00 1.94416781e+02 -0.0005 -0.0003 0.0001 2.0674 6.2153 8.3318 19.9584 20.6510 28.1229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9247 20.2960 27.4372 36.8450 48.2950 60.3221 75.8028 83.0054 114.0300 132.3602 159.4200 163.8745 190.8740 210.6328 227.4101 242.4141 256.3612 281.4210 295.8494 322.9033 329.0751 380.1471 398.3545 400.1378 418.0648 437.0798 443.4072 445.8909 475.8792 501.5451 522.3309 530.0041 539.0930 553.2550 561.6795 587.1156 615.2582 703.8267 714.0265 716.3825 731.6772 745.1028 756.7750 771.5165 787.4330 803.1120 807.8844 843.8604 853.7198 856.3895 860.7992 868.2439 877.1417 908.3114 931.6649 936.0865 939.9815 959.8915 971.5276 973.8518 976.4993 984.4789 1018.1561 1036.1887 1041.0914 1042.5403 1046.5605 1060.9548 1074.0894 1091.6233 1108.2628 1110.3996 1120.9763 1126.2138 1149.9294 1150.9186 1162.7783 1166.5750 1170.9533 1180.2521 1184.4469 1217.3830 1230.8877 1249.2498 1252.0991 1265.1778 1268.8530 1276.8642 1282.3904 1290.3246 1293.1241 1328.8363 1338.5007 1342.1878 1350.1583 1357.8832 1361.6978 1372.5348 1376.2307 1384.4193 1392.1818 1399.9562 1427.7293 1434.3357 1450.8705 1451.6481 1457.7309 1460.3358 1462.8950 1468.0135 1474.8344 1476.9905 1480.8536 1481.2580 1483.8321 1487.0462 1581.1986 1593.5335 1606.8826 1611.2925 2829.3853 2840.4582 2863.3909 2969.3737 2980.6454 2981.7158 2983.9975 2990.4971 3014.4488 3023.8868 3026.7315 3034.3931 3040.9148 3043.0255 3051.5506 3052.7485 3060.9436 3081.0276 3089.1503 3098.4656 3119.5148 3130.6871 3132.1093 3148.1130 3150.3564 3163.1589 3170.2974 4.2076 5.0901 3.7261 4.4516 3.6632 4.0997 3.8720 4.3422 1.1628 2.8333 4.0924 3.1217 3.2176 4.0200 3.1873 1.9721 3.2564 3.9020 2.8223 2.0908 3.5203 2.9356 2.0583 3.0890 2.5404 3.3647 3.4250 2.8896 3.6158 2.9671 2.7248 3.9143 3.6074 4.1833 2.6059 7.1253 5.6007 4.5434 3.3954 2.7973 3.1663 2.5105 1.3501 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