Gaussian 16 GINC-JIGEN STEFANO First fragment in Amendola Capsule ES64L-G16RevC.02 22-Oct-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 146 146 (6D, 7F) 6-31+G(d) RB3LYP 6-31+G(d) FOpt #p b3lyp/6-31+G(d) Nosymm Opt SCRF=(SMD,solvent=chloroform) freq geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904.759800000001 AuxInfo=1/0/N:8,9,16,90,15,87,112,32,118,124,26,38,113,33,119,125,27,39,110,30,116,122,24,36,7,10,17,91,14,86,109,29,115,121,23,35,104,11,103,102,18,4,106,19,105,107,20,21,111,31,117,123,25,37,108,28,114,120,22,34,6,5,12,84,13,85,82,1,81,100,2,83,101,3/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,67.2,68.2,69.2,70.2,71.2,72.2/rA:146N2N2NC3CCCCCCC3CCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHN2N2N2CCCCHHCCHHHHHHHHN2NC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5s9;s1;;s2s12;s13;s14;s15;s12s16;s2;s3;s3;s3;s20;s22;s22;s18s23;s24;s25s26;s19;s28;s28;s11s29;s30;s31s32;s21;s34;s34;s4s35;s36;s37s38;s4;s7;s6;s5;s8;s8;s9;s9;s10;s10;s7;s11;s14;s13;s12;s15;s15;s16;s16;s17;s17;s14;s18;s19;s19;s20;s20;s21;s21;s23;s24;s26;s27;s29;s30;s32;s33;s35;s36;s38;s39;s12;s6;s4;;s83s84;s85;s86;s87;s87;s87;s84s90;s86;s85;s84;s90;s90;s91;s91;s86;s84;;s100;s81;s82;s101;s101;s101;s106;s108;s108;s104s109;s110;s111s112;s105;s114;s114;s103s115;s116;s117s118;s107;s120;s120;s102s121;s122;s123s124;s102;s103;s104;s105;s105;s106;s106;s107;s107;s109;s110;s112;s113;s115;s116;s118;s119;s121;s122;s124;s125;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-34518.inp" -scrdir="/tmp/" chk=CCCC_B3LYP_6-31plGd_chloroformSMD_ener_opt_freq.chk nproc=16 mem=64GB #p b3lyp/6-31+G(d) Nosymm Opt SCRF=(SMD,solvent=chloroform) freq geom= 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=11,11=2,14=-4,25=1,30=1,70=32201,71=1,72=7,74=-5/1,2,3 4//1 5/5=2,38=5,53=7/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=11,11=2,14=-2,25=1,30=1,70=32205,71=1,72=7,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=7/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 First fragment in Amendola Capsule Redundant internal coordinates found in file. (old form). 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 14 14 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 38 38 39 81 82 83 84 84 84 84 85 85 86 86 86 87 87 87 90 90 90 91 91 100 101 101 101 102 102 103 103 104 104 105 105 105 106 106 106 107 107 107 108 108 109 109 110 110 111 112 112 113 114 114 115 115 116 116 117 118 118 119 120 120 121 121 122 122 123 124 124 125 5 11 13 18 19 20 21 37 40 83 6 10 43 7 42 82 8 41 50 9 44 45 10 46 47 48 49 31 51 13 17 54 81 14 53 15 52 61 16 55 56 17 57 58 59 60 25 62 28 63 64 22 65 66 34 67 68 23 24 25 69 26 70 27 27 71 72 29 30 31 73 32 74 33 33 75 76 35 36 37 77 38 78 39 39 79 80 103 104 85 85 91 94 100 86 93 87 92 99 88 89 90 91 95 96 97 98 102 105 106 107 123 126 117 127 111 128 114 129 130 108 131 132 120 133 134 109 110 111 135 112 136 113 113 137 138 115 116 117 139 118 140 119 119 141 142 121 122 123 143 124 144 125 125 145 146 1.4575 1.2725 1.4578 1.2728 1.46 1.4601 1.46 1.4753 1.0985 1.2727 1.5469 1.5359 1.0961 1.5361 1.0963 1.4577 1.5353 1.0969 1.0977 1.5356 1.0981 1.0974 1.5353 1.0974 1.0981 1.0977 1.0969 1.4755 1.0986 1.547 1.536 1.0961 1.4574 1.5361 1.0963 1.5353 1.0969 1.0977 1.5356 1.098 1.0974 1.5353 1.0974 1.098 1.0977 1.0968 1.4755 1.0986 1.5168 1.1066 1.096 1.5167 1.1065 1.0961 1.5167 1.1066 1.0961 1.3934 1.4034 1.4034 1.0829 1.3948 1.0877 1.4005 1.3954 1.0866 1.0875 1.3932 1.4035 1.4037 1.083 1.3947 1.0877 1.4005 1.3955 1.0866 1.0875 1.3932 1.4035 1.4034 1.0828 1.3948 1.0877 1.4004 1.3956 1.0866 1.0875 1.2727 1.2727 1.4575 1.547 1.5359 1.0963 1.4575 1.536 1.0964 1.5354 1.0968 1.0977 1.0974 1.098 1.5356 1.5353 1.0974 1.098 1.0977 1.0969 1.2726 1.46 1.46 1.46 1.4755 1.0986 1.4755 1.0985 1.4753 1.0986 1.5167 1.1066 1.0961 1.5168 1.1066 1.0961 1.5169 1.1066 1.0961 1.3933 1.4035 1.4035 1.0829 1.3947 1.0877 1.4004 1.3955 1.0866 1.0875 1.3933 1.4035 1.4034 1.0828 1.3948 1.0877 1.4005 1.3955 1.0866 1.0875 1.3932 1.4035 1.4035 1.0828 1.3948 1.0877 1.4004 1.3956 1.0866 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 5 13 19 19 20 37 37 40 1 1 1 6 6 10 5 5 5 7 7 42 6 6 6 8 8 41 7 7 7 9 9 44 8 8 8 10 10 46 5 5 5 9 9 48 1 1 31 13 13 13 17 17 54 2 2 2 12 12 14 13 13 13 15 15 52 14 14 14 16 16 55 15 15 15 17 17 57 12 12 12 16 16 59 2 2 25 3 3 3 28 28 63 3 3 3 22 22 65 3 3 3 34 34 67 20 20 23 22 22 25 22 22 26 18 18 23 24 24 27 25 25 26 19 19 29 28 28 31 28 28 32 11 11 29 30 30 33 31 31 32 21 21 35 34 34 37 34 34 38 4 4 35 36 36 39 37 37 38 12 6 4 85 85 85 91 91 94 83 83 83 84 84 86 85 85 85 87 87 92 86 86 86 88 88 89 87 87 87 91 91 95 84 84 84 90 90 97 84 105 105 106 100 100 123 81 81 117 82 82 111 101 101 101 114 114 129 101 101 101 108 108 131 101 101 101 120 120 133 106 106 109 108 108 111 108 108 112 104 104 109 110 110 113 111 111 112 105 105 115 114 114 117 114 114 118 103 103 115 116 116 119 117 117 118 107 107 121 120 120 123 120 120 124 102 102 121 122 122 125 123 123 124 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 81 82 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 87 87 87 90 90 90 90 90 90 91 91 91 91 91 91 100 101 101 101 102 102 102 103 103 103 104 104 104 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 109 109 109 110 110 110 111 111 111 112 112 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 11 18 20 21 21 40 83 83 6 10 43 10 43 43 7 42 82 42 82 82 8 41 50 41 50 50 9 44 45 44 45 45 10 46 47 46 47 47 9 48 49 48 49 49 31 51 51 17 54 81 54 81 81 12 14 53 14 53 53 15 52 61 52 61 61 16 55 56 55 56 56 17 57 58 57 58 58 16 59 60 59 60 60 25 62 62 28 63 64 63 64 64 22 65 66 65 66 66 34 67 68 67 68 68 23 24 24 25 69 69 26 70 70 23 27 27 27 71 71 26 72 72 29 30 30 31 73 73 32 74 74 29 33 33 33 75 75 32 76 76 35 36 36 37 77 77 38 78 78 35 39 39 39 79 79 38 80 80 103 104 85 91 94 100 94 100 100 84 86 93 86 93 93 87 92 99 92 99 99 88 89 90 89 90 90 91 95 96 95 96 96 90 97 98 97 98 98 102 106 107 107 123 126 126 117 127 127 111 128 128 114 129 130 129 130 130 108 131 132 131 132 132 120 133 134 133 134 134 109 110 110 111 135 135 112 136 136 109 113 113 113 137 137 112 138 138 115 116 116 117 139 139 118 140 140 115 119 119 119 141 141 118 142 142 121 122 122 123 143 143 124 144 144 121 125 125 125 145 145 124 146 146 123.4775 123.3998 112.4713 112.4003 112.4346 115.6327 120.7676 123.5992 106.9287 118.1008 105.8457 111.1121 105.3389 108.6809 111.0732 105.3278 106.9856 108.6806 118.1117 105.8264 112.5041 110.7384 106.7559 111.1109 109.4326 105.9879 111.1022 109.8681 109.9057 108.9994 110.2099 106.6497 111.1007 110.207 109.0063 109.9057 109.8729 106.6424 112.5063 106.7731 110.7127 109.4164 111.1005 106.024 120.7857 123.6145 115.5994 111.0709 105.3027 106.975 108.6764 118.1343 105.8411 106.9015 118.1393 105.889 111.0749 105.3487 108.6552 112.5261 110.7513 106.745 111.1186 109.4192 105.9656 111.0999 109.8929 109.9028 108.9906 110.2045 106.6444 111.0928 110.2114 108.9809 109.9133 109.8854 106.6517 112.5095 106.757 110.7426 109.421 111.1326 105.9641 120.8172 123.6232 115.5589 113.2352 111.8726 107.2309 109.4627 108.5383 106.181 113.2098 111.8641 107.1931 109.4575 108.5948 106.2067 113.2534 111.8447 107.1974 109.4549 108.5708 106.2015 120.9943 120.2072 118.7842 121.0528 120.2432 118.6917 120.6909 119.4857 119.8233 120.4144 120.1228 119.4498 120.1006 119.8954 119.9982 119.9083 119.7098 120.3787 121.0001 120.1687 118.814 121.0297 120.0959 118.8632 120.6822 119.4666 119.8511 120.4464 120.0934 119.4495 120.093 119.8961 120.0052 119.9182 119.6918 120.3872 120.9828 120.2125 118.789 121.059 120.171 118.7591 120.6801 119.4807 119.839 120.3533 120.18 119.4551 120.1055 119.8926 119.9964 119.8987 119.7089 120.3894 123.4316 123.3504 123.3514 111.1434 105.3592 106.8845 108.7205 118.0103 105.9014 107.0049 118.0668 105.8575 111.0321 105.317 108.7327 112.4963 110.7414 106.7506 111.0969 109.4308 106.0163 109.9026 109.8773 111.1116 106.6453 110.1971 109.0006 111.1242 110.212 108.9853 109.8993 109.8714 106.6417 112.4967 106.8262 110.6728 109.4431 111.0894 106.0081 123.4502 112.4573 112.4502 112.4654 120.7355 123.63 115.6339 120.7702 123.6338 115.5954 120.8202 123.5979 115.5817 113.2302 111.8698 107.2011 109.4561 108.5623 106.2038 113.226 111.8697 107.2089 109.4451 108.5835 106.1907 113.2591 111.8604 107.1964 109.4438 108.567 106.1948 121.0146 120.1795 118.7905 121.043 120.2128 118.7338 120.6923 119.468 119.8396 120.413 120.1187 119.4584 120.0933 119.8993 120.0016 119.909 119.7049 120.3834 121.0002 120.2013 118.7824 121.0591 120.2285 118.7005 120.6864 119.4806 119.8329 120.3552 120.1776 119.456 120.1069 119.8851 120.0025 119.8958 119.7174 120.384 121.0059 120.197 118.7814 121.0622 120.1896 118.7365 120.6875 119.4777 119.8346 120.3632 120.1727 119.4517 120.1046 119.8967 119.9929 119.8992 119.6994 120.3985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 11 11 11 5 5 18 18 18 13 13 20 20 20 21 21 21 19 19 19 21 21 21 19 19 19 20 20 20 40 40 83 83 37 40 1 1 1 10 10 10 43 43 43 1 1 1 6 6 6 43 43 43 5 5 5 42 42 42 82 82 82 5 7 42 6 6 6 41 41 41 50 50 50 7 7 7 44 44 44 45 45 45 8 8 8 46 46 46 47 47 47 1 1 51 51 17 17 17 54 54 54 81 81 81 13 13 13 54 54 54 81 81 81 13 17 54 2 2 2 12 12 12 53 53 53 13 13 13 52 52 52 61 61 61 14 14 14 55 55 55 56 56 56 15 15 15 57 57 57 58 58 58 2 2 62 62 3 3 63 63 64 64 3 3 65 65 66 66 3 3 67 67 68 68 20 20 24 24 20 20 23 23 22 22 69 69 22 22 70 70 18 18 23 23 24 24 71 71 19 19 30 30 19 19 29 29 28 28 73 73 28 28 74 74 11 11 29 29 30 30 75 75 21 21 36 36 21 21 35 35 34 34 77 77 34 34 78 78 4 4 35 35 36 36 79 79 12 12 6 6 4 4 4 91 91 91 94 94 94 100 100 100 85 85 85 94 94 94 100 100 100 85 91 94 83 83 83 84 84 84 93 93 93 85 85 85 92 92 92 99 99 99 86 86 86 88 88 88 89 89 89 87 87 87 95 95 95 96 96 96 84 84 106 106 106 107 107 107 105 105 105 107 107 107 105 105 105 106 106 106 100 100 126 126 81 81 127 127 82 82 128 128 101 101 129 129 130 130 101 101 131 131 132 132 101 101 133 133 134 134 106 106 110 110 106 106 109 109 108 108 135 135 108 108 136 136 104 104 109 109 110 110 137 137 105 105 116 116 105 105 115 115 114 114 139 139 114 114 140 140 103 103 115 115 116 116 141 141 107 107 122 122 107 107 121 121 120 120 143 143 120 120 144 144 102 102 121 121 122 122 145 145 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 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 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 81 81 82 82 83 83 83 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 100 100 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 103 103 103 103 104 104 104 104 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 108 108 108 108 108 109 109 109 109 110 110 110 110 111 111 111 111 112 112 112 112 114 114 114 114 114 114 114 114 115 115 115 115 116 116 116 116 117 117 117 117 118 118 118 118 120 120 120 120 120 120 120 120 121 121 121 121 122 122 122 122 123 123 123 123 124 124 124 124 5 5 5 11 11 13 13 13 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 37 37 37 37 83 83 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 82 82 82 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 31 31 31 31 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 81 81 81 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 16 17 17 17 17 17 17 17 17 17 25 25 25 25 28 28 28 28 28 28 22 22 22 22 22 22 34 34 34 34 34 34 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 103 103 104 104 85 85 85 85 85 85 85 85 85 85 85 85 91 91 91 91 91 91 91 91 91 100 100 100 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 102 102 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 123 123 123 123 117 117 117 117 111 111 111 111 114 114 114 114 114 114 108 108 108 108 108 108 120 120 120 120 120 120 109 109 109 109 110 110 110 110 111 111 111 111 112 112 112 112 113 113 113 113 113 113 113 113 115 115 115 115 116 116 116 116 117 117 117 117 118 118 118 118 119 119 119 119 119 119 119 119 121 121 121 121 122 122 122 122 123 123 123 123 124 124 124 124 125 125 125 125 125 125 125 125 6 10 43 31 51 12 14 53 25 62 28 63 64 28 63 64 22 65 66 22 65 66 34 67 68 34 67 68 35 39 35 39 85 85 7 42 82 7 42 82 7 42 82 9 48 49 9 48 49 9 48 49 8 41 50 8 41 50 8 41 50 104 104 104 9 44 45 9 44 45 9 44 45 10 46 47 10 46 47 10 46 47 5 48 49 5 48 49 5 48 49 29 33 29 33 2 14 53 2 14 53 2 14 53 16 59 60 16 59 60 16 59 60 103 103 103 15 52 61 15 52 61 15 52 61 16 55 56 16 55 56 16 55 56 17 57 58 17 57 58 17 57 58 12 59 60 12 59 60 12 59 60 23 27 23 27 29 30 29 30 29 30 23 24 23 24 23 24 35 36 35 36 35 36 25 69 25 69 26 70 26 70 18 27 18 27 27 71 27 71 26 72 26 72 25 72 25 72 31 73 31 73 32 74 32 74 11 33 11 33 33 75 33 75 32 76 32 76 31 76 31 76 37 77 37 77 38 78 38 78 4 39 4 39 39 79 39 79 38 80 38 80 37 80 37 80 117 127 111 128 84 86 93 83 86 93 83 86 93 83 86 93 90 97 98 90 97 98 90 97 98 102 102 102 87 92 99 87 92 99 87 92 99 88 89 90 88 89 90 88 89 90 91 95 96 91 95 96 91 95 96 84 97 98 84 97 98 84 97 98 123 126 114 129 130 114 129 130 108 131 132 108 131 132 120 133 134 120 133 134 121 125 121 125 115 119 115 119 109 113 109 113 115 116 115 116 115 116 109 110 109 110 109 110 121 122 121 122 121 122 111 135 111 135 112 136 112 136 104 113 104 113 113 137 113 137 112 138 112 138 111 138 111 138 117 139 117 139 118 140 118 140 103 119 103 119 119 141 119 141 118 142 118 142 117 142 117 142 123 143 123 143 124 144 124 144 102 125 102 125 125 145 125 145 124 146 124 146 123 146 123 146 -144.8095 -18.6988 103.239 -178.6511 1.5734 -144.3832 -18.318 103.6467 -178.7835 1.5346 160.7544 -74.9765 41.0574 -71.1353 53.1338 169.1678 -70.4631 53.7726 169.8103 161.4446 -74.3197 41.718 161.1071 -74.6422 41.3813 -70.7632 53.4875 169.511 179.5107 0.7563 -0.2496 -179.004 -178.7442 1.5152 76.7798 -40.7056 -153.0023 -53.4088 -170.8942 76.8091 -170.9208 71.5938 -40.7029 -69.6445 170.3084 55.335 54.4123 -65.6348 179.3918 169.8722 49.825 -65.1483 54.4329 179.4443 -65.6216 169.8575 -65.1312 49.8029 -69.6774 55.3339 170.268 -144.7523 -18.6363 103.2929 -55.05 65.6472 -177.2965 -179.8573 -59.1601 57.8962 63.4442 -175.8586 -58.8023 54.4752 176.5421 -66.7426 -66.733 55.3338 172.0492 176.5451 -61.3881 55.3273 -55.0074 63.499 -179.7744 -177.2493 -58.7429 57.9838 65.7006 -175.793 -59.0664 -0.7564 -179.561 179.0363 0.2316 76.7545 -53.4362 -170.9044 -40.7102 -170.901 71.6308 -153.008 76.8013 -40.667 54.4772 -65.5669 179.5245 169.8676 49.8235 -65.0851 -69.635 170.3209 55.4123 -144.2759 -18.155 103.7957 -69.5905 55.4576 170.3657 54.4261 179.4743 -65.6177 169.8619 -65.0899 49.8182 -55.0084 65.6927 -177.2445 -179.8555 -59.1543 57.9084 63.477 -175.8218 -58.7591 54.4527 176.5269 -66.7589 -66.7792 55.295 172.0092 176.5136 -61.4122 55.302 -55.058 63.4333 -179.8917 -177.3052 -58.814 57.861 65.6214 -175.8874 -59.2123 -0.3432 -179.0227 179.3632 0.6836 -28.2984 153.2264 -153.8697 27.6551 90.6474 -87.8278 -29.4647 151.9316 -155.002 26.3943 89.4562 -89.1475 -28.6153 152.8405 -154.1573 27.2985 90.3218 -88.2224 -179.2178 2.0717 -0.5946 -179.3051 178.1342 -1.9896 -0.5001 179.3761 -177.5299 1.1585 1.2002 179.8886 1.0237 -179.8557 -178.8521 0.2685 178.0655 -1.2849 -0.6269 -179.9772 -0.449 178.8969 -179.5687 -0.2228 -179.0656 2.1698 -0.5701 -179.3347 177.9879 -2.1307 -0.5204 179.3609 -177.6613 1.1511 1.1183 179.9306 1.0226 -179.8458 -178.8583 0.2733 178.1752 -1.2243 -0.6413 179.9591 -0.4306 178.9648 -179.5612 -0.1658 -179.1308 2.0802 -0.5663 -179.3553 178.0836 -2.0511 -0.4923 179.373 -177.6429 1.1205 1.1628 179.9262 0.99 -179.8651 -178.8749 0.27 178.1506 -1.2163 -0.615 -179.9819 -0.4255 178.937 -179.5695 -0.207 -178.6474 1.6366 -178.4673 1.711 -144.5325 -18.4901 103.5028 76.6824 -53.4623 -170.9825 -40.9045 -171.0492 71.4306 -153.257 76.5983 -40.9219 54.3963 -65.7128 179.3234 169.9215 49.8125 -65.1514 -69.5521 170.3388 55.375 -144.9137 -18.8684 103.1061 -69.576 55.4134 170.3797 54.4872 179.4766 -65.5571 169.9064 -65.1043 49.8621 -177.3064 65.639 -55.0719 57.899 -59.1555 -179.8664 -58.8249 -175.8794 63.4097 54.4275 176.5055 -66.7895 176.491 -61.431 55.274 -66.799 55.279 171.984 -54.9271 63.6574 -179.6257 -177.1867 -58.6021 58.1148 65.7688 -175.6467 -58.9298 -178.7594 1.5274 161.0347 -74.7113 41.3309 -70.782 53.4721 169.5142 -70.6014 53.6347 169.6657 161.2233 -74.5406 41.4903 161.0059 -74.7414 41.2821 -70.815 53.4377 169.4612 -0.4577 -179.1689 179.2775 0.5662 -0.3673 -179.1416 179.3706 0.5962 -0.1356 -178.991 179.6998 0.8444 -28.9451 152.5331 -154.5039 26.9743 89.9765 -88.5454 -28.8333 152.6114 -154.3803 27.0643 90.1098 -88.4455 -28.6566 152.8053 -154.2148 27.2471 90.2803 -88.2578 -179.1601 2.0296 -0.585 -179.3953 178.0772 -2.0132 -0.51 179.3995 -177.7048 1.1582 1.1227 179.9857 1.0248 -179.8522 -178.8844 0.2385 178.2309 -1.1747 -0.6355 179.9589 -0.4409 178.9607 -179.5629 -0.1614 -179.1643 2.1013 -0.6219 -179.3563 178.0819 -2.0429 -0.4724 179.4028 -177.6077 1.1755 1.1456 179.9288 1.0062 -179.8509 -178.8685 0.2743 178.1524 -1.239 -0.633 179.9757 -0.4426 178.9447 -179.5844 -0.1971 -179.1436 2.1132 -0.5851 -179.3284 178.0589 -2.0618 -0.5115 179.3678 -177.5616 1.1589 1.1996 179.9201 1.0273 -179.8486 -178.8516 0.2725 178.0879 -1.2959 -0.6351 179.9811 -0.4427 178.9367 -179.5659 -0.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 146 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 1550 RedAO= T EigKep= 1.22D-06 NBF= 1550 NBsUse= 1525 1.00D-06 EigRej= 8.95D-07 NBFU= 1525 Berny optimization. local minimum Step number 13 out of a maximum of 876 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00267 0.00475 0.00476 0.00509 0.00511 0.00515 0.00516 0.00632 0.00644 0.00677 0.00682 0.00703 0.00707 0.00730 0.00878 0.00944 0.00997 0.01009 0.01030 0.01040 0.01055 0.01088 0.01099 0.01246 0.01250 0.01367 0.01374 0.01385 0.01449 0.01525 0.01545 0.01624 0.01644 0.01649 0.01733 0.01768 0.01805 0.01806 0.01813 0.01820 0.01828 0.01842 0.01844 0.01860 0.01911 0.01913 0.01930 0.02005 0.02008 0.02015 0.02033 0.02055 0.02063 0.02076 0.02081 0.02082 0.02089 0.02096 0.02097 0.02098 0.02101 0.02102 0.02103 0.02108 0.02113 0.02114 0.02114 0.02114 0.02115 0.02119 0.02120 0.02122 0.02123 0.02126 0.02127 0.02131 0.02131 0.02137 0.02142 0.02143 0.02145 0.02147 0.02153 0.02153 0.02154 0.02154 0.02155 0.02203 0.02232 0.02786 0.02920 0.02941 0.03115 0.03156 0.03171 0.03257 0.03394 0.03440 0.03581 0.03740 0.03866 0.03975 0.03982 0.03992 0.04029 0.04092 0.04148 0.04158 0.04426 0.04432 0.04448 0.04481 0.04499 0.04641 0.04658 0.04670 0.04704 0.04738 0.04803 0.04803 0.04812 0.04833 0.05103 0.05147 0.05370 0.05382 0.05416 0.05419 0.05453 0.05535 0.05705 0.05754 0.05838 0.05849 0.05855 0.06133 0.06151 0.06308 0.06339 0.06448 0.06683 0.06730 0.06971 0.07014 0.07160 0.07172 0.07241 0.07301 0.07468 0.07494 0.08058 0.08067 0.08068 0.08072 0.08074 0.08113 0.08128 0.08232 0.08327 0.08336 0.08340 0.08422 0.08435 0.08439 0.08685 0.08711 0.08722 0.09601 0.10137 0.10157 0.10249 0.10394 0.10406 0.10420 0.10427 0.10429 0.11302 0.11663 0.12082 0.12092 0.12109 0.13068 0.13079 0.13198 0.13575 0.13893 0.13920 0.13957 0.14026 0.15328 0.15467 0.15533 0.15691 0.15954 0.15992 0.15995 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16012 0.16021 0.16042 0.16079 0.16263 0.16527 0.16612 0.17528 0.17727 0.17815 0.17844 0.18574 0.19223 0.19259 0.20382 0.20611 0.21451 0.21748 0.21820 0.21901 0.21926 0.21996 0.21998 0.22001 0.22011 0.22124 0.22212 0.22891 0.23020 0.23032 0.23172 0.23268 0.23294 0.23364 0.23367 0.23398 0.23458 0.23465 0.23472 0.23479 0.23487 0.23524 0.23559 0.23571 0.23642 0.23822 0.24124 0.24272 0.24686 0.24955 0.24970 0.24995 0.25006 0.25238 0.25276 0.25356 0.26500 0.26841 0.26843 0.27037 0.27501 0.27514 0.27632 0.27683 0.27813 0.27899 0.28551 0.28557 0.28724 0.28906 0.28908 0.28915 0.28918 0.28933 0.29269 0.30614 0.30646 0.30652 0.30660 0.30691 0.31375 0.32965 0.32966 0.32967 0.32969 0.32969 0.33343 0.33834 0.33839 0.33842 0.33857 0.33874 0.33891 0.33898 0.33899 0.33903 0.33916 0.33934 0.33936 0.33938 0.33938 0.33940 0.33943 0.33954 0.33975 0.33975 0.33976 0.33976 0.33976 0.33980 0.34025 0.34030 0.34031 0.34036 0.34040 0.34058 0.34070 0.34090 0.34094 0.34102 0.34109 0.34117 0.34119 0.34121 0.34124 0.34129 0.34161 0.34200 0.34330 0.34762 0.34782 0.34896 0.35075 0.35077 0.35079 0.35080 0.35080 0.35081 0.35090 0.35098 0.35099 0.35100 0.35100 0.35102 0.35103 0.35120 0.35139 0.35206 0.35206 0.35206 0.35207 0.35207 0.35217 0.35639 0.35649 0.35654 0.35658 0.35668 0.35691 0.36736 0.36780 0.36798 0.36964 0.36972 0.37038 0.37093 0.37147 0.37313 0.37554 0.37934 0.38148 0.40943 0.41003 0.41027 0.41229 0.41238 0.41725 0.41730 0.41745 0.41766 0.41798 0.41808 0.42267 0.44997 0.45132 0.45256 0.45259 0.45261 0.45274 0.45367 0.45441 0.45502 0.45506 0.45519 0.45553 0.46106 0.46258 0.46261 0.46272 0.46277 0.46326 0.46354 0.46398 0.46557 0.46589 0.46605 0.47744 0.74823 0.74890 0.75325 0.75392 0.75452 0.75515 -1.92833198e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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3.13879 -3.12728 0.00270 -3.08504 0.05799 0.00339 -3.13677 3.07100 -0.06340 -0.01900 3.12978 -3.12600 0.01774 0.01417 -3.12527 0.01323 -3.13419 -3.13556 0.00020 3.12006 -0.00931 -0.02361 3.13020 0.00838 3.13769 -3.12738 0.00193 -3.08992 0.05523 -3.09078 0.05611 -2.53887 -0.33448 1.78204 1.34698 -0.93083 -2.98094 -0.70245 -2.98025 1.25281 -2.65647 1.34892 -0.70120 0.95009 -1.14410 3.13847 2.96824 0.87404 -1.12656 -1.23109 2.95790 0.95729 -2.52449 -0.31890 1.79701 -1.22695 0.96067 2.96173 0.95345 3.14108 -1.14105 2.97176 -1.12380 0.87726 -3.08321 1.15943 -0.95348 1.01337 -1.02718 -3.14009 -1.01145 -3.05200 1.11828 0.92866 3.05319 -1.19542 3.05320 -1.10546 0.92911 -1.19501 0.92952 2.96410 -0.95009 1.12125 -3.13720 -3.08007 -1.00872 1.01601 1.16249 -3.04935 -1.02462 -3.09067 0.05468 2.89690 -1.21880 0.79676 -1.21889 0.94860 2.96416 -1.21081 0.95603 2.97173 2.90538 -1.21097 0.80473 2.90245 -1.21339 0.80208 -1.21303 0.95431 2.96978 0.16928 -2.97361 -2.97578 0.16452 0.16524 -2.97806 -2.97963 0.16025 0.17071 -2.97098 -2.97578 0.16572 -0.56228 2.63289 -2.74857 0.44660 1.53007 -1.55794 -0.57162 2.62258 -2.75792 0.43628 1.52070 -1.56829 -0.56393 2.63136 -2.75060 0.44469 1.52841 -1.55948 -3.08688 0.05646 0.00230 -3.13755 3.07222 -0.06264 -0.01855 3.12977 -3.12322 0.01847 0.01664 -3.12485 0.01377 -3.13459 -3.13456 0.00027 3.11836 -0.01052 -0.02333 3.13097 0.00747 3.13629 -3.12735 0.00147 -3.08552 0.05710 0.00269 -3.13787 3.07189 -0.06268 -0.01788 3.13073 -3.12617 0.01713 0.01439 -3.12549 0.01301 -3.13479 -3.13562 -0.00023 3.12116 -0.00836 -0.02209 3.13157 0.00726 3.13672 -3.12812 0.00134 -3.08509 0.05763 0.00302 -3.13745 3.07109 -0.06294 -0.01862 3.13054 -3.12531 0.01759 0.01518 -3.12512 0.01338 -3.13427 -3.13580 -0.00027 3.11993 -0.00903 -0.02292 3.13130 0.00769 3.13660 -3.12783 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001708 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.641712e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 38 38 39 81 82 83 84 84 84 84 85 85 86 86 86 87 87 87 90 90 90 91 91 100 101 101 101 102 102 103 103 104 104 105 105 105 106 106 106 107 107 107 108 108 109 109 110 110 111 112 112 113 114 114 115 115 116 116 117 118 118 119 120 120 121 121 122 122 123 124 124 125 5 11 13 18 19 20 21 37 40 83 6 10 43 7 42 82 8 41 50 9 44 45 10 46 47 48 49 31 51 13 17 54 81 14 53 15 52 61 16 55 56 17 57 58 59 60 25 62 28 63 64 22 65 66 34 67 68 23 24 25 69 26 70 27 27 71 72 29 30 31 73 32 74 33 33 75 76 35 36 37 77 38 78 39 39 79 80 103 104 85 85 91 94 100 86 93 87 92 99 88 89 90 91 95 96 97 98 102 105 106 107 123 126 117 127 111 128 114 129 130 108 131 132 120 133 134 109 110 111 135 112 136 113 113 137 138 115 116 117 139 118 140 119 119 141 142 121 122 123 143 124 144 125 125 145 146 1.4685 1.2747 1.4689 1.2747 1.4671 1.4671 1.467 1.4794 1.0986 1.2747 1.5542 1.5422 1.0985 1.5424 1.0984 1.4688 1.5385 1.0975 1.0988 1.5373 1.0988 1.0985 1.5386 1.0985 1.0988 1.0987 1.0974 1.4794 1.0986 1.5544 1.5423 1.0983 1.4687 1.5424 1.0983 1.5385 1.0974 1.0987 1.5372 1.0988 1.0985 1.5386 1.0985 1.0988 1.0988 1.0974 1.4794 1.0985 1.5205 1.108 1.0965 1.5207 1.1081 1.0965 1.5206 1.1081 1.0965 1.3977 1.406 1.4064 1.0849 1.3965 1.0886 1.4042 1.3966 1.0874 1.0883 1.3975 1.406 1.4065 1.0849 1.3965 1.0885 1.4041 1.3967 1.0874 1.0883 1.3975 1.406 1.4064 1.0848 1.3965 1.0885 1.4042 1.3967 1.0874 1.0883 1.2747 1.2747 1.4688 1.5543 1.5423 1.0985 1.4685 1.5423 1.0984 1.5386 1.0974 1.0987 1.0985 1.0988 1.5373 1.5386 1.0985 1.0987 1.0987 1.0974 1.2747 1.4671 1.4672 1.4672 1.4794 1.0986 1.4795 1.0986 1.4795 1.0985 1.5206 1.108 1.0964 1.5206 1.108 1.0965 1.5204 1.108 1.0965 1.3977 1.406 1.4065 1.0849 1.3965 1.0885 1.4042 1.3966 1.0874 1.0883 1.3976 1.4061 1.4065 1.085 1.3965 1.0885 1.4042 1.3967 1.0874 1.0883 1.3974 1.4061 1.4064 1.0848 1.3965 1.0885 1.4042 1.3967 1.0874 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 5 13 19 19 20 37 37 40 1 1 1 6 6 10 5 5 5 7 7 42 6 6 6 8 8 41 7 7 7 9 9 44 8 8 8 10 10 46 5 5 5 9 9 48 1 1 31 13 13 13 17 17 54 2 2 2 12 12 14 13 13 13 15 15 52 14 14 14 16 16 55 15 15 15 17 17 57 12 12 12 16 16 59 2 2 25 3 3 3 28 28 63 3 3 3 22 22 65 3 3 3 34 34 67 20 20 23 22 22 25 22 22 26 18 18 23 24 24 27 25 25 26 19 19 29 28 28 31 28 28 32 11 11 29 30 30 33 31 31 32 21 21 35 34 34 37 34 34 38 4 4 35 36 36 39 37 37 38 12 6 4 85 85 85 91 91 94 83 83 83 84 84 86 85 85 85 87 87 92 86 86 86 88 88 89 87 87 87 91 91 95 84 84 84 90 90 97 84 105 105 106 100 100 123 81 81 117 82 82 111 101 101 101 114 114 129 101 101 101 108 108 131 101 101 101 120 120 133 106 106 109 108 108 111 108 108 112 104 104 109 110 110 113 111 111 112 105 105 115 114 114 117 114 114 118 103 103 115 116 116 119 117 117 118 107 107 121 120 120 123 120 120 124 102 102 121 122 122 125 123 123 124 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 81 82 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 87 87 87 90 90 90 90 90 90 91 91 91 91 91 91 100 101 101 101 102 102 102 103 103 103 104 104 104 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 109 109 109 110 110 110 111 111 111 112 112 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 11 18 20 21 21 40 83 83 6 10 43 10 43 43 7 42 82 42 82 82 8 41 50 41 50 50 9 44 45 44 45 45 10 46 47 46 47 47 9 48 49 48 49 49 31 51 51 17 54 81 54 81 81 12 14 53 14 53 53 15 52 61 52 61 61 16 55 56 55 56 56 17 57 58 57 58 58 16 59 60 59 60 60 25 62 62 28 63 64 63 64 64 22 65 66 65 66 66 34 67 68 67 68 68 23 24 24 25 69 69 26 70 70 23 27 27 27 71 71 26 72 72 29 30 30 31 73 73 32 74 74 29 33 33 33 75 75 32 76 76 35 36 36 37 77 77 38 78 78 35 39 39 39 79 79 38 80 80 103 104 85 91 94 100 94 100 100 84 86 93 86 93 93 87 92 99 92 99 99 88 89 90 89 90 90 91 95 96 95 96 96 90 97 98 97 98 98 102 106 107 107 123 126 126 117 127 127 111 128 128 114 129 130 129 130 130 108 131 132 131 132 132 120 133 134 133 134 134 109 110 110 111 135 135 112 136 136 109 113 113 113 137 137 112 138 138 115 116 116 117 139 139 118 140 140 115 119 119 119 141 141 118 142 142 121 122 122 123 143 143 124 144 144 121 125 125 125 145 145 124 146 146 122.3228 122.1967 111.0506 111.0563 111.1188 114.4424 122.6716 122.8858 107.8808 118.1448 105.0002 110.7196 105.6807 108.5967 110.7005 105.6895 107.8324 108.6493 118.0684 105.0979 113.1773 110.8357 106.774 110.9242 109.0514 105.7009 111.1724 110.153 109.6269 109.0956 110.1507 106.5332 111.191 110.1538 109.0676 109.6184 110.1832 106.5161 113.2443 106.752 110.7882 109.0426 110.9231 105.7092 122.6375 122.9232 114.4391 110.7436 105.6595 107.8457 108.6097 118.1083 105.0586 107.8941 118.1391 105.0238 110.7197 105.6482 108.595 113.2266 110.8252 106.7486 110.9251 109.0453 105.6873 111.1723 110.1728 109.6293 109.0699 110.1544 106.533 111.1708 110.1485 109.0833 109.6213 110.1852 106.5224 113.2345 106.7669 110.7957 109.0345 110.9168 105.7124 122.7474 122.8654 114.387 115.1138 110.9625 107.2707 108.8963 108.0607 106.1054 115.0546 110.9433 107.2974 108.8962 108.1121 106.1136 115.1116 110.9734 107.261 108.8671 108.0974 106.1001 122.0314 119.1571 118.7411 121.028 119.8883 119.0837 120.8213 119.5059 119.6713 121.9985 118.696 119.305 119.9594 119.9667 120.073 120.1285 119.6871 120.1813 122.0388 119.1415 118.7443 121.0259 119.9257 119.0484 120.8174 119.4853 119.6956 121.9255 118.7593 119.3148 119.9631 119.9569 120.0792 120.1155 119.6947 120.1864 122.0527 119.1401 118.7383 121.035 119.9087 119.0562 120.8198 119.4833 119.6956 121.9227 118.7676 119.3096 119.9641 119.9633 120.0718 120.1149 119.6917 120.1897 122.2811 122.2497 122.2077 110.7003 105.7085 107.8275 108.6052 118.1333 105.0575 107.8659 118.0374 105.1076 110.6808 105.7031 108.649 113.1665 110.8216 106.7918 110.9307 109.0571 105.6971 109.6336 110.1548 111.1705 106.527 110.145 109.1006 111.1884 110.1548 109.0595 109.6186 110.1864 106.5229 113.2415 106.7504 110.7977 109.0296 110.9334 105.7055 122.303 111.1156 111.0462 111.0881 122.5727 122.9104 114.5166 122.6332 122.8745 114.4921 122.6483 122.8926 114.4585 115.0727 110.9514 107.2954 108.8923 108.1028 106.0995 115.1137 110.9662 107.2608 108.8312 108.1253 106.117 115.1308 110.9648 107.2653 108.8443 108.1013 106.104 122.0957 119.1074 118.7299 121.0276 119.9771 118.9953 120.8328 119.4674 119.6987 121.922 118.7637 119.3143 119.9578 119.9615 120.0796 120.1193 119.6964 120.1803 122.0259 119.1545 118.7501 121.0265 119.9097 119.0638 120.8116 119.4981 119.6891 121.9179 118.7765 119.3055 119.9647 119.9694 120.065 120.1252 119.6996 120.1716 122.0773 119.1281 118.7248 121.0445 119.9863 118.9692 120.8239 119.466 119.7086 121.8193 118.8623 119.3183 119.9705 119.9539 120.0746 120.1002 119.7242 120.1716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 11 11 11 5 5 18 18 18 13 13 20 20 20 21 21 21 19 19 19 21 21 21 19 19 19 20 20 20 40 40 83 83 37 40 1 1 1 10 10 10 43 43 43 1 1 1 6 6 6 43 43 43 5 5 5 42 42 42 82 82 82 5 7 42 6 6 6 41 41 41 50 50 50 7 7 7 44 44 44 45 45 45 8 8 8 46 46 46 47 47 47 1 1 51 51 17 17 17 54 54 54 81 81 81 13 13 13 54 54 54 81 81 81 13 17 54 2 2 2 12 12 12 53 53 53 13 13 13 52 52 52 61 61 61 14 14 14 55 55 55 56 56 56 15 15 15 57 57 57 58 58 58 2 2 62 62 3 3 63 63 64 64 3 3 65 65 66 66 3 3 67 67 68 68 20 20 24 24 20 20 23 23 22 22 69 69 22 22 70 70 18 18 23 23 24 24 71 71 19 19 30 30 19 19 29 29 28 28 73 73 28 28 74 74 11 11 29 29 30 30 75 75 21 21 36 36 21 21 35 35 34 34 77 77 34 34 78 78 4 4 35 35 36 36 79 79 12 12 6 6 4 4 4 91 91 91 94 94 94 100 100 100 85 85 85 94 94 94 100 100 100 85 91 94 83 83 83 84 84 84 93 93 93 85 85 85 92 92 92 99 99 99 86 86 86 88 88 88 89 89 89 87 87 87 95 95 95 96 96 96 84 84 106 106 106 107 107 107 105 105 105 107 107 107 105 105 105 106 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13 17 17 17 17 17 17 17 17 17 81 81 81 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 16 17 17 17 17 17 17 17 17 17 25 25 25 25 28 28 28 28 28 28 22 22 22 22 22 22 34 34 34 34 34 34 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 103 103 104 104 85 85 85 85 85 85 85 85 85 85 85 85 91 91 91 91 91 91 91 91 91 100 100 100 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 102 102 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 123 123 123 123 117 117 117 117 111 111 111 111 114 114 114 114 114 114 108 108 108 108 108 108 120 120 120 120 120 120 109 109 109 109 110 110 110 110 111 111 111 111 112 112 112 112 113 113 113 113 113 113 113 113 115 115 115 115 116 116 116 116 117 117 117 117 118 118 118 118 119 119 119 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95 96 84 97 98 84 97 98 84 97 98 123 126 114 129 130 114 129 130 108 131 132 108 131 132 120 133 134 120 133 134 121 125 121 125 115 119 115 119 109 113 109 113 115 116 115 116 115 116 109 110 109 110 109 110 121 122 121 122 121 122 111 135 111 135 112 136 112 136 104 113 104 113 113 137 113 137 112 138 112 138 111 138 111 138 117 139 117 139 118 140 118 140 103 119 103 119 119 141 119 141 118 142 118 142 117 142 117 142 123 143 123 143 124 144 124 144 102 125 102 125 125 145 125 145 124 146 124 146 123 146 123 -144.5959 -18.1409 103.042 -176.7754 3.4144 -144.7753 -18.3127 102.8829 -176.8308 3.2908 165.812 -69.9526 45.5279 -70.003 54.2324 169.7129 -69.678 54.4952 169.9908 166.1726 -69.6542 45.8413 165.9754 -69.8214 45.653 -69.8784 54.3248 169.7992 -170.1781 9.6991 9.989 -170.1337 -176.9797 3.2015 77.4179 -40.0476 -152.0448 -53.271 -170.7365 77.2663 -170.6789 71.8555 -40.1417 -70.6723 169.32 54.6926 54.4022 -65.6055 179.7672 170.0069 49.9992 -64.6282 54.57 179.9226 -65.4236 170.2051 -64.4422 50.2116 -70.355 54.9977 169.6515 -145.6334 -19.3092 101.9701 -54.6074 66.447 -176.6357 -179.9124 -58.858 58.0593 64.0763 -174.8693 -57.952 53.22 174.9476 -68.4841 -68.453 53.2746 169.8429 174.9436 -63.3288 53.2395 -54.4386 64.2535 -179.7311 -176.4775 -57.7855 58.23 66.6132 -174.6947 -58.6793 10.1006 -170.1251 -170.0745 9.6998 77.5357 -53.1561 -170.5435 -39.8878 -170.5796 72.0329 -151.8324 77.4758 -39.9117 54.4032 -65.5986 179.7583 170.0032 50.0014 -64.6418 -70.6133 169.3849 54.7418 -144.95 -18.5225 102.6999 -70.6564 54.7271 169.3453 54.4323 179.8158 -65.566 169.9969 -64.6197 49.9985 -54.558 66.4773 -176.5926 -179.8878 -58.8525 58.0776 64.1206 -174.8441 -57.914 53.2664 174.9803 -68.4377 -68.4142 53.2997 169.8818 174.9955 -63.2906 53.2914 -54.5152 64.184 -179.8051 -176.5359 -57.8367 58.1742 66.5443 -174.7565 -58.7455 9.8964 -170.3547 -170.2157 9.5331 -32.0863 151.1129 -157.4006 25.7986 87.7632 -89.0376 -32.265 150.8255 -157.5093 25.5812 87.6178 -89.2918 -31.8729 151.1859 -157.1764 25.8825 87.9894 -88.9517 -176.6854 3.3209 0.2365 -179.7571 175.943 -3.6257 -1.0689 179.3623 -179.3266 0.9261 0.6672 -179.0802 0.725 -179.6053 -179.707 -0.0373 178.9675 -0.3907 -1.2768 179.365 0.4645 179.8196 -179.2048 0.1502 -176.5802 3.362 0.2328 -179.8249 175.7859 -3.7493 -1.1211 179.3436 -179.2235 1.0034 0.8337 -178.9394 0.7588 -179.5562 -179.7069 -0.022 178.8474 -0.4893 -1.3723 179.291 0.5055 179.8388 -179.1791 0.1542 -176.7594 3.3216 0.1937 -179.7254 175.9552 -3.6331 -1.0882 179.3236 -179.1069 1.0165 0.8128 -179.0638 0.7581 -179.5755 -179.6545 0.0118 178.767 -0.533 -1.3525 179.3475 0.4796 179.7761 -179.1865 0.1101 -177.0412 3.1624 -177.0853 3.2159 -145.4717 -19.1692 102.0977 77.176 -53.3321 -170.795 -40.248 -170.7561 71.7811 -152.206 77.2859 -40.1769 54.4363 -65.5526 179.8206 170.0686 50.0797 -64.5472 -70.5357 169.4753 54.8485 -144.6461 -18.2752 102.9565 -70.3002 55.0417 169.6937 54.6281 179.97 -65.378 170.2686 -64.3896 50.2625 -176.6547 66.4305 -54.6302 58.0622 -58.8526 -179.9133 -57.9515 -174.8663 64.073 53.2094 174.9361 -68.4917 174.9363 -63.337 53.2353 -68.468 53.2587 169.8309 -54.4367 64.2429 -179.748 -176.4753 -57.7956 58.2135 66.6053 -174.715 -58.7059 -177.0825 3.1335 165.9739 -69.8373 45.6444 -69.841 54.3477 169.8294 -69.3837 54.7665 170.2572 166.455 -69.3948 46.096 166.3014 -69.5183 45.9587 -69.4979 54.6824 170.1594 9.7028 -170.3717 -170.4965 9.429 9.4586 -170.6385 -170.7293 9.1737 9.7752 -170.232 -170.5027 9.4901 -32.2077 150.863 -157.4732 25.5976 87.6774 -89.2518 -32.736 150.2783 -158.0021 25.0122 87.1477 -89.838 -32.3161 150.7613 -157.6039 25.4735 87.567 -89.3556 -176.8652 3.2334 0.1315 -179.7699 176.0264 -3.5889 -1.0616 179.3231 -178.95 1.0572 0.9524 -179.0404 0.7882 -179.5988 -179.5973 0.0157 178.6714 -0.6007 -1.3356 179.3923 0.4277 179.6962 -179.1849 0.0837 -176.7876 3.2708 0.1536 -179.788 176.0071 -3.5915 -1.0235 179.3779 -179.1165 0.9811 0.8256 -179.0768 0.7451 -179.6095 -179.6571 -0.0117 178.8297 -0.4788 -1.2647 179.4267 0.4154 179.7207 -179.2296 0.0756 -176.7617 3.302 0.1728 -179.7634 175.96 -3.6066 -1.0666 179.3668 -179.0674 1.0074 0.8695 -179.0557 0.7662 -179.5808 -179.6683 -0.0153 178.7593 -0.5173 -1.3133 179.4101 0.4408 179.7142 -179.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.0401930 0.0242503 0.0242280 -14.31829 -14.31821 -14.31820 -10.22014 -10.22008 -10.22000 -10.21998 -10.21998 -10.21997 -10.20766 -10.20763 -10.20762 -10.20761 -10.20760 -10.20757 -10.19498 -10.19495 -10.19492 -10.19490 -10.19489 -10.19486 -10.19401 -10.19392 -10.19387 -10.19379 -10.19372 -10.19366 -10.19359 -10.19353 -10.19353 -10.19351 -10.19350 -10.19349 -10.19100 -10.19100 -10.19100 -10.19098 -10.19096 -10.19095 -10.19010 -10.19009 -10.19007 -10.19007 -10.19003 -10.19002 -10.18947 -10.18944 -10.18944 -10.18941 -10.18940 -10.18937 -10.17915 -10.17906 -10.17898 -10.17898 -10.17897 -10.17893 -10.16896 -10.16889 -10.16889 -10.16875 -10.16868 -10.16867 -10.16670 -10.16662 -10.16662 -10.16660 -10.16658 -10.16649 -0.93012 -0.92995 -0.92375 -0.92185 -0.92179 -0.90833 -0.90828 -0.90690 -0.85794 -0.85792 -0.85532 -0.85531 -0.85256 -0.84936 -0.80774 -0.80769 -0.80595 -0.77649 -0.77648 -0.77561 -0.77560 -0.76298 -0.75967 -0.75552 -0.75548 -0.75202 -0.75199 -0.74509 -0.74453 -0.72407 -0.72390 -0.72384 -0.72233 -0.72180 -0.72175 -0.68892 -0.68890 -0.68861 -0.68860 -0.65171 -0.65087 -0.65083 -0.63773 -0.63198 -0.63192 -0.62812 -0.62396 -0.60543 -0.60539 -0.60340 -0.60175 -0.60170 -0.59341 -0.58528 -0.58521 -0.58404 -0.58395 -0.57165 -0.56234 -0.56233 -0.56140 -0.55528 -0.54355 -0.53928 -0.53924 -0.52637 -0.52494 -0.52485 -0.50505 -0.50500 -0.50378 -0.50373 -0.50152 -0.49978 -0.49000 -0.48397 -0.48390 -0.47692 -0.47690 -0.47312 -0.47310 -0.46975 -0.46788 -0.46623 -0.46620 -0.45979 -0.45968 -0.45810 -0.45803 -0.45147 -0.45142 -0.44491 -0.44370 -0.44366 -0.43545 -0.43532 -0.43427 -0.43242 -0.42882 -0.42876 -0.42649 -0.42471 -0.42324 -0.42321 -0.41522 -0.41518 -0.41334 -0.40759 -0.40620 -0.40618 -0.40137 -0.40132 -0.39879 -0.39740 -0.39734 -0.39397 -0.39394 -0.39383 -0.39246 -0.39155 -0.39152 -0.39011 -0.38634 -0.38626 -0.38459 -0.38452 -0.37819 -0.37689 -0.37683 -0.37025 -0.36994 -0.36563 -0.36338 -0.36335 -0.36189 -0.36187 -0.35937 -0.35933 -0.35161 -0.35037 -0.35033 -0.34695 -0.34205 -0.34200 -0.33956 -0.33876 -0.33762 -0.33572 -0.33566 -0.33152 -0.33147 -0.32912 -0.32906 -0.32631 -0.32470 -0.32468 -0.32465 -0.32001 -0.31999 -0.30506 -0.30502 -0.30311 -0.29165 -0.29157 -0.29058 -0.28949 -0.28942 -0.28624 -0.25491 -0.25436 -0.24429 -0.24329 -0.24323 -0.24265 -0.24261 -0.24008 -0.24002 -0.23816 -0.23715 -0.23707 -0.23701 -0.22990 -0.22986 -0.22826 -0.22819 -0.22780 -0.21656 -0.21644 -0.04731 -0.04728 -0.04615 -0.04217 -0.04213 -0.03793 -0.01209 -0.01184 -0.00549 -0.00540 -0.00450 -0.00442 0.00232 0.00882 0.00883 0.00887 0.01587 0.01840 0.01845 0.01920 0.01922 0.02640 0.02725 0.02727 0.02833 0.03093 0.03224 0.03226 0.03383 0.03394 0.03574 0.03582 0.03816 0.03822 0.04184 0.04187 0.04374 0.04514 0.04865 0.05057 0.05065 0.05304 0.05304 0.05515 0.05521 0.06038 0.06165 0.06174 0.06279 0.06916 0.06923 0.07056 0.07159 0.07169 0.07280 0.07531 0.07539 0.07684 0.08342 0.08348 0.08362 0.08641 0.08691 0.08747 0.08755 0.09013 0.09019 0.09275 0.09352 0.09435 0.09438 0.10132 0.10136 0.10395 0.10404 0.10417 0.10618 0.10750 0.11131 0.11138 0.11557 0.11561 0.11571 0.11815 0.11918 0.11930 0.12030 0.12162 0.12173 0.12559 0.12564 0.12660 0.12703 0.12707 0.12737 0.12955 0.13092 0.13102 0.13389 0.13998 0.14021 0.14023 0.14118 0.14257 0.14263 0.14463 0.14749 0.14817 0.14823 0.15225 0.15240 0.15646 0.15693 0.15787 0.15791 0.15925 0.15939 0.16150 0.16156 0.16208 0.16497 0.16601 0.16613 0.16694 0.16896 0.16906 0.17111 0.17157 0.17159 0.17337 0.17543 0.17552 0.17584 0.18002 0.18011 0.18125 0.18152 0.18205 0.18423 0.18437 0.18556 0.18567 0.18650 0.18659 0.18866 0.18921 0.18937 0.19214 0.19228 0.19244 0.19287 0.19383 0.19394 0.19640 0.19647 0.19742 0.19975 0.19988 0.20103 0.20131 0.20135 0.20156 0.20340 0.20441 0.20720 0.20733 0.20849 0.20985 0.21001 0.21324 0.21404 0.21416 0.21637 0.21672 0.21676 0.21880 0.21888 0.21920 0.22043 0.22084 0.22103 0.22235 0.22331 0.22473 0.22484 0.22526 0.22545 0.22818 0.22992 0.23006 0.23152 0.23163 0.23247 0.23629 0.23657 0.23670 0.23689 0.23927 0.23954 0.24122 0.24140 0.24264 0.24288 0.24295 0.24439 0.24442 0.24552 0.24897 0.24916 0.24984 0.25089 0.25094 0.25311 0.25353 0.25361 0.25483 0.25566 0.25580 0.25615 0.25772 0.25783 0.25914 0.25925 0.25937 0.26276 0.26300 0.26509 0.26713 0.26738 0.26845 0.27055 0.27067 0.27253 0.27297 0.27370 0.27387 0.27521 0.27758 0.27767 0.27862 0.27925 0.28001 0.28005 0.28069 0.28116 0.28120 0.28510 0.28536 0.28737 0.28754 0.29041 0.29202 0.29263 0.29284 0.29295 0.29389 0.29413 0.29434 0.29452 0.29959 0.29970 0.30215 0.30223 0.30262 0.30429 0.30531 0.30595 0.30615 0.30633 0.30944 0.31063 0.31171 0.31187 0.31276 0.31285 0.31520 0.31582 0.31586 0.31616 0.31812 0.31832 0.32050 0.32061 0.32076 0.32260 0.32548 0.32566 0.32690 0.32766 0.33098 0.33118 0.33209 0.33230 0.33317 0.33561 0.33578 0.33904 0.33963 0.33978 0.34075 0.34241 0.34260 0.34271 0.34577 0.34582 0.34611 0.34789 0.35154 0.35270 0.35281 0.35295 0.35413 0.35440 0.35650 0.35733 0.35735 0.36010 0.36069 0.36230 0.36343 0.36362 0.36457 0.36542 0.36569 0.37013 0.37158 0.37177 0.37396 0.37427 0.37708 0.37840 0.37855 0.38216 0.38236 0.38249 0.38800 0.38810 0.38866 0.39025 0.39071 0.39300 0.39313 0.39999 0.40006 0.40023 0.40073 0.40631 0.40651 0.40843 0.40896 0.40988 0.41003 0.41139 0.41157 0.41610 0.41800 0.42076 0.42084 0.42687 0.42867 0.42910 0.42926 0.43198 0.43478 0.43499 0.43890 0.43901 0.44401 0.44410 0.44750 0.44759 0.45085 0.45104 0.45212 0.45463 0.45482 0.45963 0.46283 0.46298 0.46362 0.46396 0.46798 0.47034 0.47255 0.47411 0.47883 0.47929 0.47990 0.48043 0.48980 0.49008 0.49479 0.49592 0.49634 0.49788 0.49917 0.49935 0.50214 0.50701 0.50775 0.50794 0.51690 0.51716 0.51764 0.52341 0.52675 0.52705 0.52925 0.53108 0.53149 0.53424 0.54521 0.54532 0.54594 0.54612 0.54643 0.55063 0.56039 0.56069 0.56110 0.56645 0.56806 0.57027 0.57063 0.57392 0.57431 0.58292 0.58311 0.58449 0.58660 0.58725 0.59143 0.60239 0.60249 0.61577 0.61610 0.62067 0.63075 0.63110 0.64161 0.64203 0.64813 0.64878 0.65038 0.65286 0.65336 0.65428 0.65490 0.65515 0.67405 0.68219 0.69464 0.70162 0.70169 0.71035 0.71042 0.71581 0.71731 0.71761 0.71851 0.71918 0.72249 0.72475 0.72487 0.72736 0.73138 0.73161 0.73267 0.73480 0.73824 0.73845 0.74054 0.74103 0.74334 0.74727 0.74793 0.74858 0.75201 0.76248 0.76277 0.76476 0.76512 0.76523 0.76738 0.76767 0.76893 0.77530 0.77549 0.77806 0.77830 0.77954 0.78057 0.78091 0.78256 0.78428 0.79147 0.79155 0.79272 0.80117 0.80158 0.80475 0.80768 0.80797 0.80845 0.81049 0.81083 0.81231 0.81252 0.81278 0.81299 0.81797 0.82057 0.82484 0.82732 0.82756 0.83200 0.83227 0.83649 0.83894 0.83915 0.84048 0.84529 0.84567 0.84650 0.85285 0.85302 0.85391 0.85446 0.86021 0.86074 0.86349 0.86740 0.86753 0.87060 0.87096 0.87262 0.87421 0.87469 0.88001 0.88372 0.88830 0.88845 0.89141 0.89457 0.89584 0.89628 0.90515 0.90616 0.90663 0.90837 0.91467 0.91489 0.91597 0.91824 0.91838 0.91874 0.91917 0.91953 0.92437 0.92714 0.92766 0.92955 0.93368 0.93412 0.93596 0.93634 0.93823 0.94076 0.94078 0.94673 0.94732 0.94942 0.95055 0.95186 0.95196 0.95654 0.95903 0.96459 0.96468 0.96588 0.96606 0.96725 0.97285 0.97435 0.97967 0.97986 0.98885 0.99422 0.99472 0.99700 1.00194 1.00326 1.00348 1.00380 1.00543 1.00566 1.00576 1.00989 1.01014 1.01200 1.01418 1.01596 1.01596 1.02951 1.02971 1.03220 1.03475 1.03513 1.03907 1.03941 1.04206 1.04742 1.04767 1.05006 1.05345 1.05459 1.05489 1.06741 1.06747 1.07202 1.07589 1.07660 1.07692 1.08337 1.08355 1.08446 1.08493 1.08901 1.09560 1.09584 1.09888 1.10080 1.10228 1.10286 1.10733 1.10808 1.11584 1.11632 1.12055 1.12109 1.12227 1.12434 1.12457 1.12954 1.13123 1.13180 1.13571 1.14557 1.14765 1.15482 1.15910 1.15971 1.16283 1.16445 1.16503 1.17505 1.17531 1.17565 1.17575 1.18325 1.18372 1.18472 1.18835 1.19096 1.19211 1.19228 1.19611 1.19674 1.20091 1.20793 1.20816 1.20857 1.20910 1.21051 1.21171 1.21409 1.21634 1.21684 1.21779 1.22002 1.22095 1.22214 1.22561 1.22619 1.22925 1.22949 1.23510 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AuxInfo=1/0/N:8,9,16,90,15,87,112,32,118,124,26,38,113,33,119,125,27,39,110,30,116,122,24,36,7,10,17,91,14,86,109,29,115,121,23,35,104,11,103,102,18,4,106,19,105,107,20,21,111,31,117,123,25,37,108,28,114,120,22,34,6,5,12,84,13,85,82,1,81,100,2,83,101,3/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,67.2,68.2,69.2,70.2,71.2,72.2/rA:146N2N2NC3CCCCCCC3CCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHN2N2N2CCCCHHCCHHHHHHHHN2NC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s5s9;s1;;s2s12;s13;s14;s15;s12s16;s2;s3;s3;s3;s20;s22;s22;s18s23;s24;s25s26;s19;s28;s28;s11s29;s30;s31s32;s21;s34;s34;s4s35;s36;s37s38;s4;s7;s6;s5;s8;s8;s9;s9;s10;s10;s7;s11;s14;s13;s12;s15;s15;s16;s16;s17;s17;s14;s18;s19;s19;s20;s20;s21;s21;s23;s24;s26;s27;s29;s30;s32;s33;s35;s36;s38;s39;s12;s6;s4;;s83s84;s85;s86;s87;s87;s87;s84s90;s86;s85;s84;s90;s90;s91;s91;s86;s84;;s100;s81;s82;s101;s101;s101;s106;s108;s108;s104s109;s110;s111s112;s105;s114;s114;s103s115;s116;s117s118;s107;s120;s120;s102s121;s122;s123s124;s102;s103;s104;s105;s105;s106;s106;s107;s107;s109;s110;s112;s113;s115;s116;s118;s119;s121;s122;s124;s125;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0340571 0.0213299 0.0213054 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1370 1343 1355 1360 1370 MxSgAt= 146 MxSgA2= 146. 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. NBasis= 1550 RedAO= T EigKep= 1.08D-06 NBF= 1550 NBsUse= 1528 1.00D-06 EigRej= 9.51D-07 NBFU= 1528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1345 1345 1345 1345 1345 MxSgAt= 146 MxSgA2= 146. 1 5.37329207e-03 -1.15228650e-04 9.29951290e-03 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 7 7 7 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 6 6 6 6 1 1 6 6 1 1 1 1 1 1 1 1 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000309897 0.000028219 -0.000618161 0.000194550 -0.000520432 0.000420652 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0.000137988 -0.000714042 0.000203083 -0.000030165 -0.000393135 0.000534570 -0.000107265 0.000027995 0.000717796 -0.000218533 -0.000107167 0.000080987 -0.000153345 -0.000524066 -0.000193249 -0.000499337 -0.000091944 -0.000365921 -0.000555568 0.000349118 -0.000507091 -0.000436050 -0.000056403 -0.000180970 -0.000050738 -0.000611457 -0.000414371 0.000098121 -0.000333473 -0.000348188 0.000470709 -0.000003607 -0.000129482 0.000740947 0.001976115 0.000543983 (Enter /opt/share/sw/Gaussian/g16/l716.exe) Closed 1 1 1 -2996.50973122624 -2996.50973388487 -0.000002658628 -2996.50973386909 0.000000015778 -2996.50973391841 -0.000000049318 -2996.50973391894 -0.000000000535 -2996.50973392015 -0.000000001204 -2996.50973391885 0.000000001295 -2996.50973391994 -0.000000001093 -2996.50973392 8 2.967383924891e+03 -3.118455817452e+04 1.310136892634e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8585088992 LenY= 8582684942 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 /opt/share/sw/Gaussian/g16/l716.exe) PT420297.100S Sat Oct 22 12:03:38 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H N N N C C C C H H C C H H H H H H H H N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.549394 0.554274 0.352128 -0.088957 -0.649642 -0.666182 -0.400038 -0.737949 -0.731029 -0.402073 -0.114670 -0.664324 -0.653593 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First fragment in Amendola Capsule Redundant internal coordinates found in file. (old form). 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 14 14 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CCCC_B3LYP_6-31plGd_chloroformSMD_ener_opt_freq.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 38 38 39 81 82 83 84 84 84 84 85 85 86 86 86 87 87 87 90 90 90 91 91 100 101 101 101 102 102 103 103 104 104 105 105 105 106 106 106 107 107 107 108 108 109 109 110 110 111 112 112 113 114 114 115 115 116 116 117 118 118 119 120 120 121 121 122 122 123 124 124 125 5 11 13 18 19 20 21 37 40 83 6 10 43 7 42 82 8 41 50 9 44 45 10 46 47 48 49 31 51 13 17 54 81 14 53 15 52 61 16 55 56 17 57 58 59 60 25 62 28 63 64 22 65 66 34 67 68 23 24 25 69 26 70 27 27 71 72 29 30 31 73 32 74 33 33 75 76 35 36 37 77 38 78 39 39 79 80 103 104 85 85 91 94 100 86 93 87 92 99 88 89 90 91 95 96 97 98 102 105 106 107 123 126 117 127 111 128 114 129 130 108 131 132 120 133 134 109 110 111 135 112 136 113 113 137 138 115 116 117 139 118 140 119 119 141 142 121 122 123 143 124 144 125 125 145 146 1.4685 1.2747 1.4689 1.2747 1.4671 1.4671 1.467 1.4794 1.0986 1.2747 1.5542 1.5422 1.0985 1.5424 1.0984 1.4688 1.5385 1.0975 1.0988 1.5373 1.0988 1.0985 1.5386 1.0985 1.0988 1.0987 1.0974 1.4794 1.0986 1.5544 1.5423 1.0983 1.4687 1.5424 1.0983 1.5385 1.0974 1.0987 1.5372 1.0988 1.0985 1.5386 1.0985 1.0988 1.0988 1.0974 1.4794 1.0985 1.5205 1.108 1.0965 1.5207 1.1081 1.0965 1.5206 1.1081 1.0965 1.3977 1.406 1.4064 1.0849 1.3965 1.0886 1.4042 1.3966 1.0874 1.0883 1.3975 1.406 1.4065 1.0849 1.3965 1.0885 1.4041 1.3967 1.0874 1.0883 1.3975 1.406 1.4064 1.0848 1.3965 1.0885 1.4042 1.3967 1.0874 1.0883 1.2747 1.2747 1.4688 1.5543 1.5423 1.0985 1.4685 1.5423 1.0984 1.5386 1.0974 1.0987 1.0985 1.0988 1.5373 1.5386 1.0985 1.0987 1.0987 1.0974 1.2747 1.4671 1.4672 1.4672 1.4794 1.0986 1.4795 1.0986 1.4795 1.0985 1.5206 1.108 1.0964 1.5206 1.108 1.0965 1.5204 1.108 1.0965 1.3977 1.406 1.4065 1.0849 1.3965 1.0885 1.4042 1.3966 1.0874 1.0883 1.3976 1.4061 1.4065 1.085 1.3965 1.0885 1.4042 1.3967 1.0874 1.0883 1.3974 1.4061 1.4064 1.0848 1.3965 1.0885 1.4042 1.3967 1.0874 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 5 13 19 19 20 37 37 40 1 1 1 6 6 10 5 5 5 7 7 42 6 6 6 8 8 41 7 7 7 9 9 44 8 8 8 10 10 46 5 5 5 9 9 48 1 1 31 13 13 13 17 17 54 2 2 2 12 12 14 13 13 13 15 15 52 14 14 14 16 16 55 15 15 15 17 17 57 12 12 12 16 16 59 2 2 25 3 3 3 28 28 63 3 3 3 22 22 65 3 3 3 34 34 67 20 20 23 22 22 25 22 22 26 18 18 23 24 24 27 25 25 26 19 19 29 28 28 31 28 28 32 11 11 29 30 30 33 31 31 32 21 21 35 34 34 37 34 34 38 4 4 35 36 36 39 37 37 38 12 6 4 85 85 85 91 91 94 83 83 83 84 84 86 85 85 85 87 87 92 86 86 86 88 88 89 87 87 87 91 91 95 84 84 84 90 90 97 84 105 105 106 100 100 123 81 81 117 82 82 111 101 101 101 114 114 129 101 101 101 108 108 131 101 101 101 120 120 133 106 106 109 108 108 111 108 108 112 104 104 109 110 110 113 111 111 112 105 105 115 114 114 117 114 114 118 103 103 115 116 116 119 117 117 118 107 107 121 120 120 123 120 120 124 102 102 121 122 122 125 123 123 124 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 81 82 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 87 87 87 90 90 90 90 90 90 91 91 91 91 91 91 100 101 101 101 102 102 102 103 103 103 104 104 104 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 109 109 109 110 110 110 111 111 111 112 112 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 11 18 20 21 21 40 83 83 6 10 43 10 43 43 7 42 82 42 82 82 8 41 50 41 50 50 9 44 45 44 45 45 10 46 47 46 47 47 9 48 49 48 49 49 31 51 51 17 54 81 54 81 81 12 14 53 14 53 53 15 52 61 52 61 61 16 55 56 55 56 56 17 57 58 57 58 58 16 59 60 59 60 60 25 62 62 28 63 64 63 64 64 22 65 66 65 66 66 34 67 68 67 68 68 23 24 24 25 69 69 26 70 70 23 27 27 27 71 71 26 72 72 29 30 30 31 73 73 32 74 74 29 33 33 33 75 75 32 76 76 35 36 36 37 77 77 38 78 78 35 39 39 39 79 79 38 80 80 103 104 85 91 94 100 94 100 100 84 86 93 86 93 93 87 92 99 92 99 99 88 89 90 89 90 90 91 95 96 95 96 96 90 97 98 97 98 98 102 106 107 107 123 126 126 117 127 127 111 128 128 114 129 130 129 130 130 108 131 132 131 132 132 120 133 134 133 134 134 109 110 110 111 135 135 112 136 136 109 113 113 113 137 137 112 138 138 115 116 116 117 139 139 118 140 140 115 119 119 119 141 141 118 142 142 121 122 122 123 143 143 124 144 144 121 125 125 125 145 145 124 146 146 122.3228 122.1967 111.0506 111.0563 111.1188 114.4424 122.6716 122.8858 107.8808 118.1448 105.0002 110.7196 105.6807 108.5967 110.7005 105.6895 107.8324 108.6493 118.0684 105.0979 113.1773 110.8357 106.774 110.9242 109.0514 105.7009 111.1724 110.153 109.6269 109.0956 110.1507 106.5332 111.191 110.1538 109.0676 109.6184 110.1832 106.5161 113.2443 106.752 110.7882 109.0426 110.9231 105.7092 122.6375 122.9232 114.4391 110.7436 105.6595 107.8457 108.6097 118.1083 105.0586 107.8941 118.1391 105.0238 110.7197 105.6482 108.595 113.2266 110.8252 106.7486 110.9251 109.0453 105.6873 111.1723 110.1728 109.6293 109.0699 110.1544 106.533 111.1708 110.1485 109.0833 109.6213 110.1852 106.5224 113.2345 106.7669 110.7957 109.0345 110.9168 105.7124 122.7474 122.8654 114.387 115.1138 110.9625 107.2707 108.8963 108.0607 106.1054 115.0546 110.9433 107.2974 108.8962 108.1121 106.1136 115.1116 110.9734 107.261 108.8671 108.0974 106.1001 122.0314 119.1571 118.7411 121.028 119.8883 119.0837 120.8213 119.5059 119.6713 121.9985 118.696 119.305 119.9594 119.9667 120.073 120.1285 119.6871 120.1813 122.0388 119.1415 118.7443 121.0259 119.9257 119.0484 120.8174 119.4853 119.6956 121.9255 118.7593 119.3148 119.9631 119.9569 120.0792 120.1155 119.6947 120.1864 122.0527 119.1401 118.7383 121.035 119.9087 119.0562 120.8198 119.4833 119.6956 121.9227 118.7676 119.3096 119.9641 119.9633 120.0718 120.1149 119.6917 120.1897 122.2811 122.2497 122.2077 110.7003 105.7085 107.8275 108.6052 118.1333 105.0575 107.8659 118.0374 105.1076 110.6808 105.7031 108.649 113.1665 110.8216 106.7918 110.9307 109.0571 105.6971 109.6336 110.1548 111.1705 106.527 110.145 109.1006 111.1884 110.1548 109.0595 109.6186 110.1864 106.5229 113.2415 106.7504 110.7977 109.0296 110.9334 105.7055 122.303 111.1156 111.0462 111.0881 122.5727 122.9104 114.5166 122.6332 122.8745 114.4921 122.6483 122.8926 114.4585 115.0727 110.9514 107.2954 108.8923 108.1028 106.0995 115.1137 110.9662 107.2608 108.8312 108.1253 106.117 115.1308 110.9648 107.2653 108.8443 108.1013 106.104 122.0957 119.1074 118.7299 121.0276 119.9771 118.9953 120.8328 119.4674 119.6987 121.922 118.7637 119.3143 119.9578 119.9615 120.0796 120.1193 119.6964 120.1803 122.0259 119.1545 118.7501 121.0265 119.9097 119.0638 120.8116 119.4981 119.6891 121.9179 118.7765 119.3055 119.9647 119.9694 120.065 120.1252 119.6996 120.1716 122.0773 119.1281 118.7248 121.0445 119.9863 118.9692 120.8239 119.466 119.7086 121.8193 118.8623 119.3183 119.9705 119.9539 120.0746 120.1002 119.7242 120.1716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 11 11 11 5 5 18 18 18 13 13 20 20 20 21 21 21 19 19 19 21 21 21 19 19 19 20 20 20 40 40 83 83 37 40 1 1 1 10 10 10 43 43 43 1 1 1 6 6 6 43 43 43 5 5 5 42 42 42 82 82 82 5 7 42 6 6 6 41 41 41 50 50 50 7 7 7 44 44 44 45 45 45 8 8 8 46 46 46 47 47 47 1 1 51 51 17 17 17 54 54 54 81 81 81 13 13 13 54 54 54 81 81 81 13 17 54 2 2 2 12 12 12 53 53 53 13 13 13 52 52 52 61 61 61 14 14 14 55 55 55 56 56 56 15 15 15 57 57 57 58 58 58 2 2 62 62 3 3 63 63 64 64 3 3 65 65 66 66 3 3 67 67 68 68 20 20 24 24 20 20 23 23 22 22 69 69 22 22 70 70 18 18 23 23 24 24 71 71 19 19 30 30 19 19 29 29 28 28 73 73 28 28 74 74 11 11 29 29 30 30 75 75 21 21 36 36 21 21 35 35 34 34 77 77 34 34 78 78 4 4 35 35 36 36 79 79 12 12 6 6 4 4 4 91 91 91 94 94 94 100 100 100 85 85 85 94 94 94 100 100 100 85 91 94 83 83 83 84 84 84 93 93 93 85 85 85 92 92 92 99 99 99 86 86 86 88 88 88 89 89 89 87 87 87 95 95 95 96 96 96 84 84 106 106 106 107 107 107 105 105 105 107 107 107 105 105 105 106 106 106 100 100 126 126 81 81 127 127 82 82 128 128 101 101 129 129 130 130 101 101 131 131 132 132 101 101 133 133 134 134 106 106 110 110 106 106 109 109 108 108 135 135 108 108 136 136 104 104 109 109 110 110 137 137 105 105 116 116 105 105 115 115 114 114 139 139 114 114 140 140 103 103 115 115 116 116 141 141 107 107 122 122 107 107 121 121 120 120 143 143 120 120 144 144 102 102 121 121 122 122 145 145 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 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 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 81 81 82 82 83 83 83 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 100 100 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 103 103 103 103 104 104 104 104 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 108 108 108 108 108 109 109 109 109 110 110 110 110 111 111 111 111 112 112 112 112 114 114 114 114 114 114 114 114 115 115 115 115 116 116 116 116 117 117 117 117 118 118 118 118 120 120 120 120 120 120 120 120 121 121 121 121 122 122 122 122 123 123 123 123 124 124 124 124 5 5 5 11 11 13 13 13 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 37 37 37 37 83 83 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 82 82 82 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 31 31 31 31 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 81 81 81 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 16 17 17 17 17 17 17 17 17 17 25 25 25 25 28 28 28 28 28 28 22 22 22 22 22 22 34 34 34 34 34 34 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 103 103 104 104 85 85 85 85 85 85 85 85 85 85 85 85 91 91 91 91 91 91 91 91 91 100 100 100 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 102 102 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 123 123 123 123 117 117 117 117 111 111 111 111 114 114 114 114 114 114 108 108 108 108 108 108 120 120 120 120 120 120 109 109 109 109 110 110 110 110 111 111 111 111 112 112 112 112 113 113 113 113 113 113 113 113 115 115 115 115 116 116 116 116 117 117 117 117 118 118 118 118 119 119 119 119 119 119 119 119 121 121 121 121 122 122 122 122 123 123 123 123 124 124 124 124 125 125 125 125 125 125 125 125 6 10 43 31 51 12 14 53 25 62 28 63 64 28 63 64 22 65 66 22 65 66 34 67 68 34 67 68 35 39 35 39 85 85 7 42 82 7 42 82 7 42 82 9 48 49 9 48 49 9 48 49 8 41 50 8 41 50 8 41 50 104 104 104 9 44 45 9 44 45 9 44 45 10 46 47 10 46 47 10 46 47 5 48 49 5 48 49 5 48 49 29 33 29 33 2 14 53 2 14 53 2 14 53 16 59 60 16 59 60 16 59 60 103 103 103 15 52 61 15 52 61 15 52 61 16 55 56 16 55 56 16 55 56 17 57 58 17 57 58 17 57 58 12 59 60 12 59 60 12 59 60 23 27 23 27 29 30 29 30 29 30 23 24 23 24 23 24 35 36 35 36 35 36 25 69 25 69 26 70 26 70 18 27 18 27 27 71 27 71 26 72 26 72 25 72 25 72 31 73 31 73 32 74 32 74 11 33 11 33 33 75 33 75 32 76 32 76 31 76 31 76 37 77 37 77 38 78 38 78 4 39 4 39 39 79 39 79 38 80 38 80 37 80 37 80 117 127 111 128 84 86 93 83 86 93 83 86 93 83 86 93 90 97 98 90 97 98 90 97 98 102 102 102 87 92 99 87 92 99 87 92 99 88 89 90 88 89 90 88 89 90 91 95 96 91 95 96 91 95 96 84 97 98 84 97 98 84 97 98 123 126 114 129 130 114 129 130 108 131 132 108 131 132 120 133 134 120 133 134 121 125 121 125 115 119 115 119 109 113 109 113 115 116 115 116 115 116 109 110 109 110 109 110 121 122 121 122 121 122 111 135 111 135 112 136 112 136 104 113 104 113 113 137 113 137 112 138 112 138 111 138 111 138 117 139 117 139 118 140 118 140 103 119 103 119 119 141 119 141 118 142 118 142 117 142 117 142 123 143 123 143 124 144 124 144 102 125 102 125 125 145 125 145 124 146 124 146 123 146 123 146 -144.5959 -18.1409 103.042 -176.7754 3.4144 -144.7753 -18.3127 102.8829 -176.8308 3.2908 165.812 -69.9526 45.5279 -70.003 54.2324 169.7129 -69.678 54.4952 169.9908 166.1726 -69.6542 45.8413 165.9754 -69.8214 45.653 -69.8784 54.3248 169.7992 -170.1781 9.6991 9.989 -170.1337 -176.9797 3.2015 77.4179 -40.0476 -152.0448 -53.271 -170.7365 77.2663 -170.6789 71.8555 -40.1417 -70.6723 169.32 54.6926 54.4022 -65.6055 179.7672 170.0069 49.9992 -64.6282 54.57 179.9226 -65.4236 170.2051 -64.4422 50.2116 -70.355 54.9977 169.6515 -145.6334 -19.3092 101.9701 -54.6074 66.447 -176.6357 -179.9124 -58.858 58.0593 64.0763 -174.8693 -57.952 53.22 174.9476 -68.4841 -68.453 53.2746 169.8429 174.9436 -63.3288 53.2395 -54.4386 64.2535 -179.7311 -176.4775 -57.7855 58.23 66.6132 -174.6947 -58.6793 10.1006 -170.1251 -170.0745 9.6998 77.5357 -53.1561 -170.5435 -39.8878 -170.5796 72.0329 -151.8324 77.4758 -39.9117 54.4032 -65.5986 179.7583 170.0032 50.0014 -64.6418 -70.6133 169.3849 54.7418 -144.95 -18.5225 102.6999 -70.6564 54.7271 169.3453 54.4323 179.8158 -65.566 169.9969 -64.6197 49.9985 -54.558 66.4773 -176.5926 -179.8878 -58.8525 58.0776 64.1206 -174.8441 -57.914 53.2664 174.9803 -68.4377 -68.4142 53.2997 169.8818 174.9955 -63.2906 53.2914 -54.5152 64.184 -179.8051 -176.5359 -57.8367 58.1742 66.5443 -174.7565 -58.7455 9.8964 -170.3547 -170.2157 9.5331 -32.0863 151.1129 -157.4006 25.7986 87.7632 -89.0376 -32.265 150.8255 -157.5093 25.5812 87.6178 -89.2918 -31.8729 151.1859 -157.1764 25.8825 87.9894 -88.9517 -176.6854 3.3209 0.2365 -179.7571 175.943 -3.6257 -1.0689 179.3623 -179.3266 0.9261 0.6672 -179.0802 0.725 -179.6053 -179.707 -0.0373 178.9675 -0.3907 -1.2768 179.365 0.4645 179.8196 -179.2048 0.1502 -176.5802 3.362 0.2328 -179.8249 175.7859 -3.7493 -1.1211 179.3436 -179.2235 1.0034 0.8337 -178.9394 0.7588 -179.5562 -179.7069 -0.022 178.8474 -0.4893 -1.3723 179.291 0.5055 179.8388 -179.1791 0.1542 -176.7594 3.3216 0.1937 -179.7254 175.9552 -3.6331 -1.0882 179.3236 -179.1069 1.0165 0.8128 -179.0638 0.7581 -179.5755 -179.6545 0.0118 178.767 -0.533 -1.3525 179.3475 0.4796 179.7761 -179.1865 0.1101 -177.0412 3.1624 -177.0853 3.2159 -145.4717 -19.1692 102.0977 77.176 -53.3321 -170.795 -40.248 -170.7561 71.7811 -152.206 77.2859 -40.1769 54.4363 -65.5526 179.8206 170.0686 50.0797 -64.5472 -70.5357 169.4753 54.8485 -144.6461 -18.2752 102.9565 -70.3002 55.0417 169.6937 54.6281 179.97 -65.378 170.2686 -64.3896 50.2625 -176.6547 66.4305 -54.6302 58.0622 -58.8526 -179.9133 -57.9515 -174.8663 64.073 53.2094 174.9361 -68.4917 174.9363 -63.337 53.2353 -68.468 53.2587 169.8309 -54.4367 64.2429 -179.748 -176.4753 -57.7956 58.2135 66.6053 -174.715 -58.7059 -177.0825 3.1335 165.9739 -69.8373 45.6444 -69.841 54.3477 169.8294 -69.3837 54.7665 170.2572 166.455 -69.3948 46.096 166.3014 -69.5183 45.9587 -69.4979 54.6824 170.1594 9.7028 -170.3717 -170.4965 9.429 9.4586 -170.6385 -170.7293 9.1737 9.7752 -170.232 -170.5027 9.4901 -32.2077 150.863 -157.4732 25.5976 87.6774 -89.2518 -32.736 150.2783 -158.0021 25.0122 87.1477 -89.838 -32.3161 150.7613 -157.6039 25.4735 87.567 -89.3556 -176.8652 3.2334 0.1315 -179.7699 176.0264 -3.5889 -1.0616 179.3231 -178.95 1.0572 0.9524 -179.0404 0.7882 -179.5988 -179.5973 0.0157 178.6714 -0.6007 -1.3356 179.3923 0.4277 179.6962 -179.1849 0.0837 -176.7876 3.2708 0.1536 -179.788 176.0071 -3.5915 -1.0235 179.3779 -179.1165 0.9811 0.8256 -179.0768 0.7451 -179.6095 -179.6571 -0.0117 178.8297 -0.4788 -1.2647 179.4267 0.4154 179.7207 -179.2296 0.0756 -176.7617 3.302 0.1728 -179.7634 175.96 -3.6066 -1.0666 179.3668 -179.0674 1.0074 0.8695 -179.0557 0.7662 -179.5808 -179.6683 -0.0153 178.7593 -0.5173 -1.3133 179.4101 0.4408 179.7142 -179.2118 0.0616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 6-31+G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 146 146 146 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Chloroform 4.711300 2.090627 0.0340571 0.0213299 0.0213054 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. NBasis= 1550 RedAO= T EigKep= 1.08D-06 NBF= 1550 NBsUse= 1528 1.00D-06 EigRej= 9.51D-07 NBFU= 1528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1345 1345 1345 1345 1345 MxSgAt= 146 MxSgA2= 146. 1 Closed 1 1 1 -2996.50973391976 -2996.50973392 1 2.967383925993e+03 -3.118455817781e+04 1.310136892852e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8585088992 LenY= 8582684942 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. Using compressed storage, NAtomX= 146. Will process 147 centers per pass.