Gaussian 09 GINC-KIMIK2019 CBGUSER 000189195 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.19929999999988 1 1 AuxInfo=1/0/N:19,8,18,17,16,15,14,13,12,11,10,7,9,5,6,4,2,3,1/E:(14,15)(17,18)/CRV:19.4/rA:57N4CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s1;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14125.inp" -scrdir="/scratch/" chk=000189195.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189195 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 8 5 20 21 6 22 23 9 24 25 7 26 27 7 28 29 30 31 32 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 55 56 57 1.538 1.534 1.5379 1.5123 1.5307 1.1141 1.1161 1.5305 1.1161 1.115 1.5323 1.1162 1.1164 1.5298 1.1094 1.1141 1.5298 1.1141 1.1092 1.1096 1.1117 1.1054 1.1075 1.1061 1.5378 1.1094 1.109 1.5352 1.1084 1.1085 1.5351 1.1078 1.1077 1.5348 1.1076 1.1076 1.5348 1.1074 1.1074 1.5347 1.1073 1.1073 1.5347 1.1072 1.1072 1.5345 1.1072 1.1072 1.5354 1.107 1.107 1.5267 1.1077 1.1077 1.0963 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 20 1 1 1 6 6 22 1 1 1 9 9 24 2 2 2 7 7 26 3 3 3 7 7 28 5 5 5 6 6 30 1 1 1 32 32 33 4 4 4 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 11 11 11 13 13 41 12 12 12 14 14 43 13 13 13 15 15 45 14 14 14 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 55 55 56 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 5 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 55 56 57 56 57 57 109.5962 107.7126 109.6907 109.7207 110.4337 109.6405 112.3696 109.1814 108.4933 110.2867 109.5226 106.8165 112.3933 108.3808 109.182 109.8169 110.3056 106.5746 113.9658 108.5847 108.6127 109.6259 109.4945 106.2668 111.6636 111.166 108.7147 110.4833 109.9146 104.6496 111.752 108.6822 111.1666 109.8671 110.4876 104.6268 111.0484 110.4877 109.901 110.4783 109.906 104.8447 111.6025 111.4592 111.6634 107.3618 107.3641 107.1376 109.9887 111.1797 111.3285 109.0176 109.0479 106.1732 110.9845 110.467 110.4451 109.4432 109.4318 105.9384 111.1292 110.3102 110.3218 109.5158 109.5211 105.9058 111.2714 110.1881 110.1826 109.623 109.6196 105.8097 111.3147 110.1128 110.1096 109.6685 109.6659 105.8217 111.3623 110.0519 110.0547 109.7154 109.717 105.7883 111.3864 110.0203 110.0187 109.7358 109.7347 105.7929 111.3962 109.9741 109.9753 109.7766 109.7777 105.7883 111.4625 110.054 110.0529 109.6989 109.6981 105.7138 111.6741 109.9206 109.9197 109.6643 109.6641 105.8305 111.1651 111.7288 111.7291 107.291 107.2925 107.3885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 54 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 32 33 34 32 33 34 32 33 34 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 10 35 36 10 35 36 10 35 36 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 16 47 48 16 47 48 16 47 48 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 55 56 57 55 56 57 55 56 57 54.8266 177.5196 -66.4184 174.1481 -63.1588 52.9031 -66.5733 56.1197 172.1816 -54.7868 66.7664 -177.5204 -172.8656 -51.3123 64.4008 66.1647 -172.2821 -56.569 179.721 -57.7822 57.3729 -61.0368 61.46 176.6151 60.4105 -177.0927 -61.9376 -61.6632 58.3704 178.16 177.4416 -62.5248 57.2648 56.4241 176.4577 -63.7527 -55.3699 68.5177 -176.8047 -177.4377 -53.55 61.1275 65.2838 -170.8286 -56.151 55.3796 176.7896 -68.579 -65.3507 56.0594 170.6908 177.4781 -61.1119 53.5195 179.1528 -59.9964 58.166 57.2286 178.0794 -63.7582 -58.9845 61.8663 -179.9713 54.0401 -68.9139 175.8636 -70.2314 166.8146 51.5922 174.7775 51.8234 -63.399 -54.0362 68.9232 -175.8568 -174.7585 -51.799 63.421 70.3031 -166.7374 -51.5175 179.8861 -58.5336 58.3352 57.744 179.3242 -63.807 -57.7674 63.8128 -179.3184 179.9754 -58.3618 58.2979 57.7974 179.4603 -63.88 -57.8819 63.781 -179.5593 179.9978 -58.1913 58.1951 57.8725 179.6834 -63.9302 -57.8587 63.9522 -179.6614 -179.9971 58.1569 -58.1565 57.8643 -63.9817 179.7049 -57.8678 -179.7138 63.9728 -179.9922 58.112 -58.0927 -57.8887 -179.7844 64.0109 57.91 -63.9857 179.8096 -179.9956 58.0885 -58.0822 -57.9051 -179.821 64.0084 57.9093 -64.0066 179.8227 179.9991 58.0566 -58.0562 -57.9204 -179.8629 64.0243 57.9214 -64.0212 179.866 -179.998 58.0582 -58.0561 -57.9412 -179.885 64.0007 57.943 -64.0007 179.8849 -179.9911 -58.0408 58.0596 -57.8422 64.108 -179.7916 57.8621 179.8124 -64.0872 -179.9737 -60.1452 60.1958 57.9286 177.7571 -61.9019 -57.8773 61.9512 -177.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 88084 LenC2= 12717 LenP2D= 39019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.13D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00226 0.00255 0.00291 0.00299 0.00303 0.00303 0.00306 0.00306 0.00308 0.00310 0.00412 0.00494 0.00545 0.00596 0.00694 0.01864 0.02198 0.03350 0.03408 0.03410 0.03420 0.03424 0.03436 0.03452 0.03486 0.03488 0.03659 0.03805 0.04030 0.04153 0.04265 0.04487 0.04658 0.04706 0.04744 0.04768 0.04770 0.04773 0.04774 0.04777 0.04782 0.04807 0.04820 0.04827 0.04844 0.05007 0.05378 0.05489 0.05551 0.05617 0.05709 0.05815 0.05894 0.06380 0.06956 0.07988 0.08005 0.08137 0.08200 0.08249 0.08309 0.08347 0.08363 0.08388 0.08395 0.08419 0.08421 0.08434 0.08435 0.08511 0.08659 0.08910 0.09307 0.11654 0.12041 0.12102 0.12209 0.12226 0.12242 0.12244 0.12256 0.12271 0.12279 0.12282 0.12293 0.12608 0.13763 0.15216 0.15586 0.16000 0.16003 0.16032 0.16061 0.16319 0.16604 0.20954 0.21518 0.21878 0.21902 0.21906 0.21907 0.21909 0.21911 0.21946 0.22628 0.23390 0.24497 0.26768 0.28000 0.28055 0.28205 0.28854 0.28939 0.28941 0.28963 0.28982 0.28987 0.28990 0.29010 0.29154 0.29295 0.29486 0.29761 0.30900 0.31718 0.31877 0.31944 0.31969 0.32034 0.32144 0.32165 0.32213 0.32350 0.32453 0.32524 0.32651 0.32682 0.32684 0.32746 0.32772 0.32814 0.32843 0.32843 0.32846 0.32850 0.32859 0.32869 0.32881 0.32882 0.32889 0.32891 0.32895 0.32898 0.32910 0.32917 0.32920 0.32999 0.33072 0.33194 0.33537 0.34087 0.34131 0.34134 0.34947 RFO step: Lambda=-2.11443855D-08. 1 2 3 0.00155549 0.00000177 0.00000000 0.00000066 0.00000001 0.00000001 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 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 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 2.93363 2.92470 2.94074 2.87784 2.90430 2.08597 2.08808 2.90523 2.08846 2.08160 2.90236 2.08877 2.08941 2.91990 2.08999 2.08899 2.91828 2.08874 2.09046 2.09400 2.08485 2.08086 2.07428 2.07688 2.93446 2.09020 2.09071 2.92181 2.09615 2.09612 2.92053 2.09683 2.09732 2.92086 2.09730 2.09716 2.92012 2.09789 2.09758 2.92057 2.09766 2.09773 2.92027 2.09808 2.09787 2.92057 2.09799 2.09800 2.92120 2.09821 2.09805 2.91762 2.09613 2.09610 2.08865 2.09079 2.09088 1.90438 1.86989 1.92180 1.91518 1.93646 1.91492 1.98091 1.85864 1.84279 1.95637 1.92533 1.89403 1.97349 1.84347 1.86761 1.92887 1.94965 1.89579 2.03223 1.84346 1.84434 1.92499 1.92531 1.88632 1.94814 1.93898 1.86637 1.93095 1.92771 1.84808 1.94889 1.86732 1.93330 1.92872 1.93227 1.84976 1.93000 1.91440 1.92047 1.91327 1.92221 1.86230 1.89741 1.91803 1.90792 1.91435 1.91620 1.90987 1.91933 1.94057 1.94229 1.89216 1.88836 1.87940 1.95756 1.91302 1.91596 1.90587 1.90702 1.86192 1.97220 1.91053 1.90932 1.90636 1.90389 1.85805 1.96963 1.90942 1.91180 1.90599 1.90691 1.85666 1.97742 1.90786 1.90883 1.90454 1.90604 1.85516 1.97396 1.90993 1.90830 1.90668 1.90617 1.85502 1.97855 1.90740 1.90804 1.90533 1.90619 1.85420 1.97646 1.90876 1.90769 1.90642 1.90623 1.85429 1.97818 1.90859 1.90888 1.90489 1.90529 1.85389 1.97112 1.90538 1.90590 1.91174 1.91155 1.85449 1.94609 1.93791 1.93772 1.88047 1.88070 1.87810 0.92914 3.09000 -1.18179 3.00146 -1.12086 0.89053 -1.20013 0.96073 2.97213 -0.93528 1.17615 -3.08926 -2.97911 -0.86768 1.15010 1.18511 -2.98664 -0.96886 3.09586 -1.04461 0.95206 -1.12200 1.02071 3.01738 1.00985 -3.13063 -1.13396 -1.14166 0.95366 3.04998 3.03138 -1.15648 0.93984 0.91227 3.00759 -1.17928 -0.95679 1.20744 -3.06689 -3.06342 -0.89918 1.10967 1.10705 -3.01190 -1.00305 0.97524 3.08765 -1.18709 -1.08706 1.02535 3.03380 3.08325 -1.08752 0.92092 3.10048 -1.08683 1.00826 1.00086 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-0.00042 -0.00038 -0.00038 -0.00040 -0.00035 -0.00036 -0.00034 -0.00030 -0.00030 0.00015 0.00014 0.00008 0.00009 0.00008 0.00003 0.00012 0.00011 0.00005 -0.00037 -0.00034 -0.00035 -0.00035 -0.00033 -0.00033 -0.00030 -0.00028 -0.00028 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00020 -0.00021 -0.00021 -0.00020 -0.00021 -0.00020 -0.00016 -0.00017 -0.00016 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00005 -0.00004 0.00005 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00006 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00007 0.00011 0.00006 -0.00001 -0.00013 0.00005 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00002 -0.00013 0.00013 -0.00004 0.00001 -0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00006 -0.00003 -0.00006 0.00002 0.00007 -0.00008 -0.00011 0.00001 0.00004 0.00003 0.00012 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00007 0.00003 -0.00005 -0.00005 0.00004 0.00002 0.00002 -0.00004 -0.00010 0.00009 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00003 -0.00006 -0.00003 -0.00002 -0.00004 0.00002 -0.00001 0.00004 0.00002 0.00004 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00008 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00004 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00018 0.00014 0.00019 -0.00035 -0.00032 -0.00022 -0.00044 -0.00041 -0.00030 -0.00040 -0.00037 -0.00027 -0.00014 -0.00016 -0.00012 -0.00016 -0.00018 -0.00014 -0.00030 -0.00032 -0.00028 0.00026 0.00029 0.00025 0.00038 0.00042 0.00038 0.00045 0.00048 0.00045 0.00023 0.00015 0.00019 0.00021 0.00013 0.00017 0.00024 0.00016 0.00020 0.00046 0.00038 0.00047 0.00037 0.00029 0.00038 0.00030 0.00022 0.00031 -0.00113 -0.00116 -0.00119 -0.00113 -0.00115 -0.00118 -0.00114 -0.00116 -0.00119 -0.00013 -0.00009 -0.00015 -0.00005 -0.00001 -0.00007 -0.00012 -0.00007 -0.00014 -0.00020 -0.00023 -0.00015 -0.00003 -0.00006 0.00002 -0.00023 -0.00026 -0.00018 -0.00094 -0.00090 -0.00091 -0.00083 -0.00079 -0.00079 -0.00085 -0.00081 -0.00081 0.00007 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00009 0.00003 0.00005 -0.00042 -0.00037 -0.00038 -0.00034 -0.00029 -0.00030 -0.00038 -0.00033 -0.00034 0.00024 0.00022 0.00017 0.00020 0.00018 0.00014 0.00019 0.00017 0.00012 -0.00041 -0.00037 -0.00037 -0.00038 -0.00034 -0.00034 -0.00033 -0.00029 -0.00029 0.00013 0.00012 0.00007 0.00008 0.00007 0.00002 0.00010 0.00009 0.00004 -0.00036 -0.00034 -0.00034 -0.00034 -0.00032 -0.00032 -0.00030 -0.00027 -0.00028 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00019 -0.00016 -0.00017 -0.00016 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 2.93368 2.92465 2.94080 2.87783 2.90432 2.08596 2.08807 2.90518 2.08847 2.08162 2.90234 2.08876 2.08940 2.91986 2.08998 2.08899 2.91826 2.08873 2.09045 2.09401 2.08484 2.08085 2.07429 2.07686 2.93440 2.09020 2.09075 2.92181 2.09616 2.09613 2.92052 2.09683 2.09733 2.92084 2.09731 2.09717 2.92011 2.09789 2.09759 2.92055 2.09767 2.09774 2.92026 2.09808 2.09788 2.92056 2.09800 2.09802 2.92120 2.09822 2.09807 2.91759 2.09614 2.09611 2.08867 2.09081 2.09091 1.90432 1.87000 1.92186 1.91517 1.93633 1.91496 1.98093 1.85868 1.84281 1.95631 1.92531 1.89405 1.97336 1.84361 1.86757 1.92888 1.94964 1.89585 2.03220 1.84348 1.84435 1.92498 1.92530 1.88634 1.94819 1.93892 1.86634 1.93090 1.92773 1.84815 1.94881 1.86721 1.93331 1.92876 1.93231 1.84988 1.92998 1.91440 1.92043 1.91325 1.92223 1.86237 1.89743 1.91798 1.90786 1.91439 1.91622 1.90989 1.91929 1.94048 1.94238 1.89221 1.88838 1.87939 1.95757 1.91302 1.91601 1.90590 1.90696 1.86189 1.97218 1.91049 1.90934 1.90634 1.90393 1.85808 1.96967 1.90942 1.91176 1.90601 1.90688 1.85667 1.97735 1.90790 1.90881 1.90457 1.90604 1.85519 1.97399 1.90989 1.90830 1.90666 1.90619 1.85503 1.97848 1.90744 1.90803 1.90535 1.90619 1.85423 1.97647 1.90873 1.90769 1.90642 1.90625 1.85431 1.97813 1.90862 1.90888 1.90490 1.90529 1.85392 1.97112 1.90537 1.90587 1.91174 1.91157 1.85451 1.94606 1.93791 1.93772 1.88050 1.88070 1.87811 0.92915 3.08998 -1.18177 3.00149 -1.12087 0.89057 -1.19995 0.96087 2.97231 -0.93563 1.17583 -3.08947 -2.97955 -0.86809 1.14979 1.18471 -2.98701 -0.96913 3.09573 -1.04477 0.95194 -1.12216 1.02052 3.01724 1.00955 -3.13095 -1.13424 -1.14140 0.95395 3.05023 3.03177 -1.15607 0.94022 0.91272 3.00807 -1.17883 -0.95657 1.20759 -3.06670 -3.06320 -0.89905 1.10984 1.10729 -3.01173 -1.00285 0.97570 3.08803 -1.18662 -1.08669 1.02564 3.03417 3.08355 -1.08730 0.92123 3.09935 -1.08799 1.00707 0.99973 3.09558 -1.09254 -1.08279 1.01306 3.10812 0.94482 -1.16733 3.07221 -1.22385 2.94719 0.90354 3.01879 0.90663 -1.13701 -0.95577 1.15707 -3.08210 -3.03190 -0.91906 1.12495 1.20711 -2.96324 -0.91922 3.13246 -1.03069 1.00898 1.00759 3.12764 -1.11589 -1.02595 1.09409 3.13375 3.11230 -1.04221 0.98756 0.98818 3.11685 -1.13656 -1.04223 1.08644 3.11621 3.14109 -1.01632 1.01253 1.01010 3.13587 -1.11846 -1.01430 1.11147 3.14032 3.12214 0.99410 -1.03044 0.99444 -1.13360 3.12504 -1.02974 3.12541 1.10086 3.14115 1.01127 -1.01391 -1.01213 3.14117 1.11599 1.00901 -1.12087 3.13713 3.12896 0.99947 -1.02323 -1.02253 3.13116 1.10846 0.99966 -1.12983 3.13066 3.14043 1.01001 -1.01331 -1.01210 3.14067 1.11735 1.00841 -1.12201 3.13786 3.13322 1.00369 -1.01976 -1.01826 3.13540 1.11195 1.00296 -1.12656 3.13317 3.13975 -1.01225 1.00843 -1.01184 1.11934 3.14002 1.00755 3.13872 -1.12378 3.13639 -1.04959 1.03904 1.00878 3.10600 -1.08856 -1.01868 1.07854 -3.11602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007817 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.828557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 8 5 20 21 6 22 23 9 24 25 7 26 27 7 28 29 30 31 32 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 55 56 57 1.5524 1.5477 1.5562 1.5229 1.5369 1.1038 1.105 1.5374 1.1052 1.1015 1.5359 1.1053 1.1057 1.5451 1.106 1.1054 1.5443 1.1053 1.1062 1.1081 1.1033 1.1011 1.0977 1.099 1.5528 1.1061 1.1064 1.5462 1.1092 1.1092 1.5455 1.1096 1.1099 1.5457 1.1098 1.1098 1.5453 1.1102 1.11 1.5455 1.11 1.1101 1.5453 1.1103 1.1101 1.5455 1.1102 1.1102 1.5458 1.1103 1.1102 1.5439 1.1092 1.1092 1.1053 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 20 1 1 1 6 6 22 1 1 1 9 9 24 2 2 2 7 7 26 3 3 3 7 7 28 5 5 5 6 6 30 1 1 1 32 32 33 4 4 4 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 11 11 11 13 13 41 12 12 12 14 14 43 13 13 13 15 15 45 14 14 14 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 55 55 56 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 5 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 55 56 57 56 57 57 109.113 107.1367 110.111 109.7318 110.951 109.7168 113.498 106.4924 105.5841 112.0916 110.3133 108.5199 113.0729 105.6232 107.0061 110.5162 111.7069 108.6209 116.4381 105.6222 105.6726 110.2938 110.3124 108.0784 111.6199 111.0956 106.9351 110.6354 110.4494 105.8874 111.6633 106.9897 110.7701 110.5077 110.7111 105.9833 110.581 109.6872 110.035 109.6224 110.1346 106.7019 108.7134 109.895 109.3156 109.6843 109.7903 109.4275 109.9697 111.1867 111.285 108.413 108.1953 107.6819 112.16 109.6078 109.7764 109.1982 109.2641 106.68 112.9985 109.4653 109.396 109.2262 109.0849 106.4587 112.8516 109.4019 109.5383 109.205 109.2578 106.3785 113.2979 109.312 109.3681 109.122 109.2082 106.293 113.0998 109.4308 109.3373 109.2449 109.2154 106.2846 113.3627 109.286 109.3229 109.1673 109.2167 106.238 113.243 109.3638 109.3028 109.2299 109.2192 106.2427 113.3414 109.3542 109.3709 109.1419 109.165 106.2203 112.9368 109.1701 109.2 109.5346 109.5239 106.2547 111.5027 111.0342 111.0232 107.7432 107.7559 107.6075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 32 33 34 32 33 34 32 33 34 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 10 35 36 10 35 36 10 35 36 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 16 47 48 16 47 48 16 47 48 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 55 56 57 55 56 57 55 56 53.2357 177.0439 -67.7117 171.9712 -64.2207 51.0238 -68.7623 55.0458 170.2903 -53.5875 67.3886 -177.0014 -170.6904 -49.7143 65.8957 67.902 -171.1219 -55.5119 177.3798 -59.852 54.5488 -64.286 58.4821 172.883 57.8599 -179.372 -64.9711 -65.4123 54.6407 174.7511 173.6854 -66.2616 53.8488 52.2691 172.3221 -67.5675 -54.8202 69.1814 -175.7198 -175.5209 -51.5193 63.5795 63.4293 -172.5691 -57.4703 55.8771 176.9094 -68.015 -62.2841 58.7482 173.8238 176.6572 -62.3106 52.7651 177.6446 -62.2708 57.769 57.345 177.4296 -62.5306 -61.9741 58.1105 178.1503 54.142 -66.8779 176.0332 -70.1184 168.8617 51.7729 172.9705 51.9505 -65.1383 -54.75 66.3085 -176.5826 -173.7134 -52.6549 64.454 69.1753 -169.7662 -52.6573 179.5305 -59.0024 57.862 57.7784 179.2455 -63.8901 -58.7342 62.733 179.5974 178.318 -59.7148 56.5818 56.6163 178.5834 -65.12 -59.7207 62.2464 178.543 179.9955 -58.2096 58.0354 57.8942 179.6891 -64.066 -58.0932 63.7017 179.9466 178.8717 56.9451 -59.0502 56.9658 -64.9608 179.0439 -59.0103 179.0631 63.0678 179.9981 57.9627 -58.072 -57.9693 179.9953 63.9607 57.8308 -64.2046 179.7607 179.2689 57.2588 -58.6307 -58.5917 179.3982 63.5088 57.2707 -64.7395 179.3711 179.9541 57.8888 -58.0386 -57.9697 179.965 64.0376 57.7945 -64.2708 179.8018 179.5179 57.5055 -58.4278 -58.342 179.6455 63.7123 57.4639 -64.5485 179.5183 179.9062 -57.9859 57.7904 -57.9631 64.1449 179.9212 57.7372 179.8451 -64.3786 179.7036 -60.1355 59.5339 57.8005 177.9614 -62.3692 -58.3627 61.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 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0.14095 -0.21117 0.32699 -0.05513 -0.13924 -0.12556 0.10515 -0.06811 0.05350 -0.00518 -0.00877 0.00738 0.00493 0.02639 -0.01295 -0.03110 0.03254 0.01350 0.04302 -0.00462 -0.05256 -0.05859 -0.07213 -0.07310 0.05930 0.03745 -0.00794 -0.00062 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 21.8221 -0.5253 0.6975 21.8395 13.2800 -113.1528 -113.3344 -0.4359 2.8540 -1.3625 84.3491 -42.0838 -42.2653 -0.4359 2.8540 -1.3625 817.2522 -1.9042 2.0858 66.5181 -5.3611 1.7469 55.6442 -1.8061 -2.6291 -0.0588 -19697.2879 -603.1815 -404.4298 93.2154 6.7931 -2.5861 -19.7006 9.5238 -0.0858 -4013.4609 -4018.2112 -177.7680 -38.6594 -12.1297 -7.7469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,8,18,17,16,15,14,13,12,11,10,7,9,5,6,4,2,3,1/E:(14,15)(17,18)/CRV:19.4/rA:57N4CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s1;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8378912 0.0537479 0.0534138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 88084 LenC2= 12583 LenP2D= 38632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.11D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 243 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -761.644010996409 -761.784713119206 -0.140702122797 -762.144455123089 -0.359742003883 -762.153380933900 -0.008925810811 -762.160051741831 -0.006670807931 -762.160140410253 -0.000088668422 -762.160153406447 -0.000012996194 -762.160412089766 -0.000258683319 -762.160412774472 -0.000000684706 -762.160412772769 0.000000001704 -762.160412846718 -0.000000073950 -762.160412847215 -0.000000000497 -762.160412847363 -0.000000000149 -762.160412847400 -0.000000000037 -762.160412847 14 7.580867398084e+02 -4.535480701485e+03 1.621504558228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284388. IVT= 234124 IEndB= 234124 NGot= 939524096 MDV= 308756657 LenX= 308756657 LenY= 308685460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58545668e+00 -2.06678859e-01 2.74415447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 7 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 -0.002197449 -0.006875074 -0.001213830 0.009648308 -0.013220865 -0.006653328 -0.005006321 0.016706092 -0.007379352 -0.010695754 -0.006382387 -0.003964687 0.010442209 -0.006336246 0.002420075 0.002938601 0.011358966 0.001404562 0.013922954 0.005571394 -0.004745732 0.003617324 0.003982309 0.020357212 0.002583537 0.001969986 0.001766072 0.000735075 0.001052777 0.000807531 -0.000704613 -0.003607899 -0.002201957 0.000012673 0.004306176 0.002731877 -0.000517134 -0.004901085 -0.003093693 0.000003376 0.005142756 0.003259743 -0.000505322 -0.005259201 -0.003332781 -0.000075597 0.005184844 0.003278599 -0.001652279 -0.004863556 -0.003131114 -0.001026357 0.000287222 0.000134861 -0.006710903 -0.001557205 -0.001258980 -0.004420681 0.007141159 -0.000172651 -0.003197373 0.004535685 0.006706045 0.000998417 -0.005110920 0.006920364 0.004913941 -0.008279660 -0.000203439 0.004473343 0.003403306 0.006160637 0.004653932 0.006668460 0.000290766 -0.001147514 0.000091363 -0.001646986 -0.005792402 0.001598461 0.001021776 -0.003208254 -0.005133795 0.001325575 -0.000952600 -0.001187572 -0.001228125 -0.002512476 -0.001033469 0.000709468 -0.004129153 -0.001738229 0.000127742 -0.000457202 -0.000603777 -0.006669879 -0.004438922 -0.001976948 -0.005566412 0.001970460 -0.001223837 -0.006481233 -0.001378011 -0.002101876 -0.002052825 -0.001409890 -0.002609777 -0.001414779 0.000472994 0.001215775 -0.000600887 0.000327972 -0.000054546 0.001340797 0.000379329 -0.001238289 0.001084155 0.000512025 0.000516804 -0.001606195 0.000383605 0.001191405 -0.001239737 0.000244617 -0.000638538 0.001630764 0.000277281 0.000860932 -0.001674562 0.000132630 -0.001155696 0.001444723 0.000099800 -0.000907731 0.001693512 0.000252655 0.001139939 -0.001505839 0.000223320 0.001003329 -0.001702033 0.000068873 -0.001118224 0.001593621 -0.000001320 -0.001038871 0.001696988 0.000155613 0.001090686 -0.001626509 0.000172308 0.001222656 -0.001829658 -0.000013050 -0.001134144 0.001840804 0.000950866 0.000634606 -0.000921082 0.000870119 -0.000586635 0.001026774 -0.005902626 -0.002217399 -0.001642466 0.000604992 0.000075251 0.006755446 0.001010055 0.006141114 -0.002769741 0.020357212 0.004257378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.167878434770 -762.167916010818 -0.000037576048 -762.167916000707 0.000000010111 -762.167916061141 -0.000000060434 -762.167916066092 -0.000000004950 -762.167916066751 -0.000000000659 -762.167916066766 -0.000000000015 -762.167916067 7 7.577941045817e+02 -4.507027176216e+03 1.607478840533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284388. IVT= 234124 IEndB= 234124 NGot= 939524096 MDV= 308756657 LenX= 308756657 LenY= 308685460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.269277 -10.098864 -10.097244 -10.095543 -10.091131 -10.044931 -10.044323 -10.036256 -10.032606 -10.008761 -9.984884 -9.967415 -9.954810 -9.944826 -9.937278 -9.931100 -9.926276 -9.925182 -9.913950 -1.070620 -0.887462 -0.857878 -0.853581 -0.820231 -0.802840 -0.778232 -0.759739 -0.740742 -0.732215 -0.719095 -0.696045 -0.668268 -0.656351 -0.641268 -0.624094 -0.608995 -0.602377 -0.587815 -0.583482 -0.575394 -0.563161 -0.555442 -0.550341 -0.538865 -0.530886 -0.517191 -0.510646 -0.506256 -0.501920 -0.499359 -0.487220 -0.479731 -0.466724 -0.462426 -0.461737 -0.444702 -0.440265 -0.432608 -0.429543 -0.427556 -0.422908 -0.422290 -0.404012 -0.401828 -0.401246 -0.380477 -0.379211 -0.359348 -0.358472 -0.355223 -0.340155 -0.337497 -0.324506 -0.320507 -0.312629 -0.305693 -0.121406 -0.083674 -0.075941 -0.071177 -0.068810 -0.056307 -0.046682 -0.040276 -0.037656 -0.030484 -0.020844 -0.009921 -0.000543 0.005364 0.009066 0.015827 0.018981 0.028073 0.030302 0.034081 0.042467 0.046259 0.049441 0.051272 0.053384 0.057986 0.059394 0.067485 0.069752 0.071853 0.074263 0.079890 0.081351 0.088600 0.090121 0.092146 0.095943 0.104024 0.106771 0.108567 0.111419 0.117695 0.121650 0.122782 0.126704 0.132250 0.132846 0.142833 0.143445 0.144968 0.145766 0.152354 0.154553 0.160755 0.162580 0.166525 0.171231 0.175742 0.181121 0.181776 0.187230 0.192544 0.197781 0.199182 0.205385 0.209383 0.211693 0.215220 0.227738 0.230294 0.240492 0.242791 0.243878 0.254242 0.258432 0.263103 0.267672 0.275188 0.282478 0.285977 0.288067 0.293850 0.304356 0.314500 0.325045 0.329340 0.331701 0.335317 0.336101 0.350536 0.360287 0.364747 0.369967 0.384462 0.394883 0.404659 0.406554 0.412987 0.424746 0.435233 0.448835 0.453185 0.459926 0.468325 0.474356 0.487705 0.498114 0.512429 0.553590 0.561244 0.646283 0.673839 0.681762 0.706198 0.718359 0.743931 0.757480 0.781346 0.792904 0.810744 0.822118 0.843651 0.851164 0.854978 0.859094 0.863674 0.871231 0.885066 0.895317 0.897525 0.917464 0.924871 0.927824 0.932043 0.937712 0.955202 0.959531 0.966997 0.968544 0.976449 0.992405 0.998272 1.032503 1.037245 1.043078 1.046250 1.050375 1.057829 1.059462 1.076331 1.077196 1.086437 1.094572 1.105856 1.114321 1.119830 1.120118 1.126153 1.142420 1.144936 1.167924 1.201231 1.211434 1.254533 1.270508 1.283060 1.296894 1.335057 1.404026 1.465304 1.501608 22.309479 22.392620 22.408508 22.416321 22.444262 22.465738 22.477363 22.505042 22.514560 22.529078 22.531086 22.551826 22.569325 22.588247 22.606199 22.622901 22.635670 22.643555 31.322199 22.049769 15.957339 15.957333 15.957244 15.955716 15.957132 15.957105 15.956927 15.958034 15.957930 15.957956 15.957998 15.958050 15.958068 15.958103 15.958135 15.958356 15.958843 15.957681 1.754377 1.359144 1.405431 1.436466 1.391486 1.388330 1.366806 1.377413 1.392495 1.410360 1.440654 1.432087 1.400029 1.265282 1.271672 1.245927 1.299120 1.173591 1.332208 1.287121 0.949763 1.262014 1.030103 1.221766 1.145319 1.051539 1.104770 1.125769 1.173470 1.082899 1.221928 1.286572 0.922543 1.127442 1.015888 1.120621 0.981968 1.183133 1.335870 1.285966 1.131765 1.069544 1.077198 1.209349 1.151918 1.075453 1.149227 1.044937 1.267269 1.063239 1.323728 1.056032 1.179758 1.049458 1.179026 1.022637 1.499453 1.791969 1.485616 1.690757 1.729539 1.472213 1.273782 1.187435 1.091194 1.143453 1.191075 0.970124 1.190901 1.267177 1.147592 1.233171 1.137672 1.194613 1.279987 1.195455 1.135811 1.137488 1.287611 1.072029 1.159534 1.108868 1.261753 1.252462 1.206522 1.197054 1.137744 1.562557 1.266528 1.372832 1.203959 1.318003 1.185465 1.171263 1.119114 1.260447 1.354577 1.115993 1.226336 1.241444 1.296165 1.272366 1.173056 1.191406 1.199774 1.149654 1.218736 1.219043 1.253096 1.380678 1.395904 1.424486 1.391229 1.427126 1.512685 1.484686 1.287468 1.444231 1.466156 1.631037 1.642931 1.576576 1.663760 1.554233 1.522653 1.631022 1.344068 1.203848 1.631414 1.203722 1.388206 1.492971 1.601186 1.216215 1.903484 1.845711 1.656932 1.842119 1.618883 1.967167 1.690165 1.704605 1.636189 1.668454 1.716244 1.905050 1.799297 2.421423 1.830399 2.089127 1.871176 2.151952 1.830004 2.258111 2.069151 2.099907 2.473411 1.448193 2.751418 2.652388 1.704669 1.403822 1.956540 1.128695 2.051935 2.125386 1.613849 2.334366 2.354379 2.318101 2.636383 2.506680 2.991306 2.949547 2.664883 2.930058 2.882093 3.020763 2.888446 3.102470 3.090953 3.107470 2.892749 2.677282 2.979900 3.100026 3.087551 2.512309 2.665975 3.032341 3.044320 2.807065 2.639799 2.599534 3.078266 3.064519 2.643459 2.614272 2.550898 2.595817 2.662522 2.687937 2.761826 2.578769 2.631973 2.599464 2.678795 2.591941 2.632801 2.655170 2.614006 2.715602 2.593139 2.555273 2.581370 2.694440 2.610210 2.623623 2.765313 2.739955 2.760258 2.873224 2.812957 2.827774 2.908121 2.990284 3.836674 2.938353 57.399983 57.416101 57.402006 57.410760 57.413180 57.403296 57.410996 57.410755 57.390709 57.372599 57.405755 57.398338 57.394178 57.392572 57.385552 57.379011 57.376158 57.371209 80.068950 7.577941045817D+02 PT2961.300S 2017-10-24T17:24:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15946 0.83081 0.82951 0.78411 1.00425 1.00167 0.98844 0.18277 0.14695 0.12515 1.17438 0.81410 0.73406 0.64144 0.81706 0.85990 0.93357 0.03664 0.12245 0.21890 1.17436 0.81412 0.73384 0.64436 0.94632 0.74962 0.91919 0.11683 0.04719 0.19990 1.17441 0.81403 0.73489 0.65441 0.75372 0.90823 0.94139 -0.00880 0.14974 0.23980 1.17423 0.81424 0.71912 0.64400 0.85892 0.89417 0.92680 0.09725 0.11199 0.21840 1.17423 0.81424 0.71873 0.64833 0.83915 0.91174 0.92981 0.03547 0.16268 0.22657 1.17425 0.81430 0.72111 0.62290 0.90645 0.85540 0.91305 0.16480 0.06187 0.16490 1.17424 0.81425 0.73201 0.71835 0.98544 0.98039 0.71936 0.21176 0.23075 0.04298 1.17425 0.81416 0.72109 0.63803 0.85697 0.89843 0.91975 0.05393 0.15603 0.18995 1.17428 0.81419 0.72214 0.63622 0.85112 0.89819 0.91373 0.04156 0.15302 0.18297 1.17429 0.81419 0.72345 0.62101 0.86212 0.89063 0.90959 0.05387 0.15700 0.19158 1.17428 0.81420 0.72351 0.61809 0.86239 0.89276 0.90769 0.05033 0.16091 0.19384 1.17429 0.81420 0.72353 0.61596 0.86586 0.88978 0.90657 0.05220 0.16050 0.19472 1.17429 0.81420 0.72371 0.61458 0.86520 0.89104 0.90582 0.05064 0.16205 0.19445 1.17429 0.81420 0.72379 0.61345 0.86683 0.88947 0.90544 0.05070 0.16125 0.19339 1.17429 0.81420 0.72415 0.61218 0.86634 0.89040 0.90522 0.04746 0.15938 0.18881 1.17430 0.81422 0.72519 0.60635 0.86588 0.88922 0.90496 0.04047 0.15573 0.18406 1.17429 0.81427 0.72470 0.60025 0.86086 0.89265 0.90729 0.04906 0.15446 0.18174 1.17422 0.81434 0.72621 0.67402 0.89376 0.90828 0.91781 0.17223 0.20371 0.22231 0.50691 0.22416 0.50628 0.22892 0.50647 0.22813 0.50712 0.22602 0.50674 0.22343 0.50645 0.22427 0.51226 0.24964 0.50430 0.23385 0.50436 0.23496 0.51198 0.24974 0.51027 0.26956 0.50880 0.23204 0.50528 0.22190 0.50554 0.22462 0.50536 0.21876 0.51345 0.25453 0.51387 0.25270 0.51266 0.27679 0.51261 0.27680 0.51409 0.27933 0.51416 0.27956 0.51455 0.27984 0.51451 0.27975 0.51496 0.28226 0.51494 0.28206 0.51504 0.28328 0.51505 0.28339 0.51513 0.28559 0.51512 0.28550 0.51500 0.28861 0.51501 0.28867 0.51491 0.29226 0.51491 0.29219 0.51489 0.28783 0.51489 0.28778 0.51503 0.26222 0.51496 0.27152 0.51496 0.27155 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 N 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 -0.053126 -0.352485 -0.345740 -0.361833 -0.459122 -0.460947 -0.399040 -0.609521 -0.422605 -0.387424 -0.397718 -0.398004 -0.397590 -0.395962 -0.392815 -0.382436 -0.360361 -0.359551 -0.706878 0.268926 0.264797 0.265396 0.266860 0.269835 0.269285 0.238092 0.261847 0.260672 0.238278 0.220167 0.259165 0.272822 0.269840 0.275884 0.232016 0.233431 0.210557 0.210593 0.206581 0.206277 0.205606 0.205734 0.202787 0.203000 0.201684 0.201559 0.199276 0.199381 0.196394 0.196321 0.192830 0.192900 0.197274 0.197330 0.222751 0.213523 0.213486 1.00000 -10.04493 -10.04432 -10.03626 -10.03261 -10.00876 -9.98488 -9.96741 -9.95481 -9.94483 -9.93728 -9.93110 -9.92628 -9.92518 -9.91395 -1.07062 -0.88746 -0.85788 -0.85358 -0.82023 -0.80284 -0.77823 -0.75974 -0.74074 -0.73222 -0.71909 -0.69605 -0.66827 -0.65635 -0.64127 -0.62409 -0.60900 -0.60238 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0.28598 0.28807 0.29385 0.30436 0.31450 0.32504 0.32934 0.33170 0.33532 0.33610 0.35054 0.36029 0.36475 0.36997 0.38446 0.39488 0.40466 0.40655 0.41299 0.42475 0.43523 0.44884 0.45319 0.45993 0.46833 0.47436 0.48770 0.49811 0.51243 0.55359 0.56124 0.64628 0.67384 0.68176 0.70620 0.71836 0.74393 0.75748 0.78135 0.79290 0.81074 0.82212 0.84365 0.85116 0.85498 0.85909 0.86367 0.87123 0.88507 0.89532 0.89753 0.91746 0.92487 0.92782 0.93204 0.93771 0.95520 0.95953 0.96700 0.96854 0.97645 0.99241 0.99827 1.03250 1.03724 1.04308 1.04625 1.05037 1.05783 1.05946 1.07633 1.07720 1.08644 1.09457 1.10586 1.11432 1.11983 1.12012 1.12615 1.14242 1.14494 1.16792 1.20123 1.21143 1.25453 1.27051 1.28306 1.29689 1.33506 1.40403 1.46530 1.50161 22.30948 22.39262 22.40851 22.41632 22.44426 22.46574 22.47736 22.50504 22.51456 22.52908 22.53109 22.55183 22.56932 22.58825 22.60620 22.62290 22.63567 22.64356 31.32220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.26928 -10.09886 -10.09724 -10.09554 -10.09113 -10.04493 -10.04432 -10.03626 -10.03261 -10.00876 -9.98488 -9.96741 -9.95481 -9.94483 -9.93728 -9.93110 -9.92628 -9.92518 -9.91395 -1.07062 -0.88746 -0.85788 -0.85358 -0.82023 -0.80284 -0.77823 -0.75974 -0.74074 -0.73222 -0.71909 -0.69605 -0.66827 -0.65635 -0.64127 -0.62409 -0.60900 -0.60238 -0.58781 -0.58348 -0.57539 -0.56316 -0.55544 -0.55034 -0.53887 -0.53089 -0.51719 -0.51065 -0.50626 -0.50192 -0.49936 -0.48722 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15950 0.83077 0.82895 0.79607 0.99435 0.99658 0.98346 0.19149 0.16037 0.13918 1.17440 0.81406 0.73728 0.63930 0.82876 0.84275 0.93458 0.04336 0.11214 0.21326 1.17439 0.81408 0.73727 0.64135 0.94408 0.75664 0.91033 0.11293 0.05921 0.19795 1.17442 0.81401 0.73767 0.65045 0.74957 0.90548 0.94423 -0.00682 0.14954 0.23984 1.17425 0.81424 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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 -0.080724 -0.339901 -0.348234 -0.358417 -0.448366 -0.442389 -0.397765 -0.587410 -0.415196 -0.380049 -0.387655 -0.390228 -0.386323 -0.387342 -0.381797 -0.374109 -0.352995 -0.356684 -0.693054 0.264383 0.258938 0.259936 0.265110 0.265118 0.265351 0.235543 0.260567 0.259105 0.237251 0.214834 0.261589 0.266075 0.267259 0.273728 0.232541 0.228848 0.207697 0.208881 0.204044 0.200295 0.200297 0.202311 0.196822 0.199080 0.197534 0.196154 0.193385 0.194738 0.191808 0.190888 0.188315 0.189034 0.195375 0.195721 0.220060 0.210182 0.209839 1.00000 8.72631512e+00 -1.48892811e-01 2.95566220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 22.1801 -0.3784 0.7513 22.1960 18.5902 -113.5296 -113.5829 0.2219 2.7028 -1.7501 88.0977 -44.0222 -44.0755 0.2219 2.7028 -1.7501 844.6996 -1.6456 0.7178 66.6871 -2.3829 -1.3183 57.5286 -1.5828 -2.5881 0.6290 -20037.4139 -590.8003 -432.4320 97.7694 -19.7429 -15.4707 -12.7903 -3.9253 4.4029 -4150.8500 -4156.0129 -180.8731 -49.4240 -16.3909 -8.8331 0 -762.1679161 5.749E-9 8.001E-6 65.498459,-32.7293985,-32.7690606,0.1650092,2.009469,-1.3011626 C01 [X(C18H38N1)] 8.8525633 -0.1659591 0.2620507 @ -0.000001492 0.000000853 0.000013662 0.000004763 -0.000014381 -0.000005392 -0.000001865 -0.000001345 -0.000028526 -0.000023842 -0.000013949 -0.000001541 0.000022496 0.000007954 0.000006710 0.000017139 -0.000004212 0.000021088 0.000009780 -0.000004447 -0.000005193 -0.000006134 0.000017762 0.000019839 -0.000006431 0.000004686 -0.000002468 0.000026542 -0.000001648 0.000004933 -0.000010637 0.000000738 0.000003603 -0.000007635 -0.000003309 0.000003617 0.000000171 0.000004829 0.000002323 -0.000005629 -0.000006740 0.000000503 0.000001793 0.000005242 0.000001073 -0.000003998 -0.000005945 -0.000000352 0.000005148 0.000004338 -0.000000387 -0.000007525 -0.000004833 -0.000000611 0.000003244 -0.000004075 -0.000006028 0.000005529 0.000000865 0.000013998 0.000006878 -0.000004601 0.000004356 0.000004592 -0.000006729 -0.000010582 -0.000005941 0.000006128 0.000003357 -0.000006661 -0.000004143 0.000006667 -0.000000845 0.000000511 0.000017944 -0.000011887 0.000012240 -0.000001917 -0.000003538 -0.000007103 -0.000000191 -0.000014688 -0.000007782 -0.000026472 -0.000002379 -0.000011114 -0.000007257 -0.000009868 -0.000015860 0.000001580 -0.000006604 -0.000005333 0.000004272 0.000001438 0.000016003 0.000004559 0.000007472 0.000016358 -0.000007257 -0.000002132 0.000008361 -0.000008689 0.000003807 0.000007162 -0.000001020 0.000004156 0.000012029 -0.000002741 -0.000001753 -0.000007330 0.000002254 -0.000005567 0.000000067 0.000005348 0.000002793 0.000005035 -0.000001754 0.000002099 0.000002203 -0.000007359 0.000001303 -0.000005318 0.000000480 0.000001996 0.000000825 0.000010324 -0.000000167 0.000001030 -0.000007477 0.000001111 0.000006651 -0.000001586 0.000001813 0.000000182 0.000009166 0.000001123 -0.000005867 -0.000000765 -0.000000405 0.000000937 -0.000008228 -0.000000051 0.000006206 -0.000002017 0.000001829 -0.000002027 0.000008019 0.000001757 -0.000006072 -0.000002691 0.000000199 0.000001188 -0.000009651 -0.000000718 0.000005351 -0.000001134 0.000000773 -0.000004880 -0.000001905 0.000002222 -0.000001825 0.000007255 0.000000703 -0.000004912 -0.000005134 0.000001941 0.000007361 -0.000000377 0.000001780 0.000002685 -0.000010226 230.19929999999988 AuxInfo=1/0/N:19,8,18,17,16,15,14,13,12,11,10,7,9,5,6,4,2,3,1/E:(14,15)(17,18)/CRV:19.4/rA:57N4CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s1;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000189195 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H38N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.19929999999988 1 1 AuxInfo=1/0/N:19,8,18,17,16,15,14,13,12,11,10,7,9,5,6,4,2,3,1/E:(14,15)(17,18)/CRV:19.4/rA:57N4CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s1;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-771.inp" -scrdir="/scratch/" chk=000189195-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189195 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000051 0.062667 0.022908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.877787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.5863556487 266 608 266 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C18H38N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,8,18,17,16,15,14,13,12,11,10,7,9,5,6,4,2,3,1/E:(14,15)(17,18)/CRV:19.4/rA:57N4CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s1;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8378915 0.0537479 0.0534138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 88084 LenC2= 12583 LenP2D= 38632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.11D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 242 242 243 243 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -761.667185766594 -761.801725167967 -0.134539401373 -762.148387517472 -0.346662349505 -762.159686951953 -0.011299434480 -762.167453621672 -0.007766669719 -762.167566137763 -0.000112516091 -762.167578901536 -0.000012763773 -762.167819476312 -0.000240574775 -762.167820134883 -0.000000658571 -762.167820152594 -0.000000017711 -762.167820238568 -0.000000085974 -762.167820239406 -0.000000000838 -762.167820239627 -0.000000000221 -762.167820239638 -0.000000000010 -762.167820240 14 7.577945828775e+02 -4.507027720594e+03 1.607478961828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284844. IVT= 234580 IEndB= 234580 NGot= 939524096 MDV= 308756201 LenX= 308756201 LenY= 308685004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640066811. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.71D+02 1.80D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.65D+00 2.85D-01. 171 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.11D-02 9.40D-03. 169 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.06D-06 8.91D-05. 55 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.85D-11 4.60D-07. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.72D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 740 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.271 0.228 170.833 -2.458 1.585 165.066 308.322 0.959 290.937 -0.513 -1.008 290.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4083.200S 2017-10-24T17:42:14.000+02:00 -14.26927 -10.09886 -10.09724 -10.09554 -10.09113 -10.04492 -10.04432 -10.03625 -10.03260 -10.00876 -9.98488 -9.96741 -9.95481 -9.94482 -9.93728 -9.93110 -9.92627 -9.92518 -9.91395 -1.07062 -0.88746 -0.85788 -0.85359 -0.82023 -0.80284 -0.77823 -0.75974 -0.74074 -0.73221 -0.71910 -0.69604 -0.66827 -0.65635 -0.64126 -0.62409 -0.60899 -0.60238 -0.58781 -0.58348 -0.57539 -0.56316 -0.55544 -0.55034 -0.53887 -0.53088 -0.51719 -0.51065 -0.50626 -0.50192 -0.49936 -0.48722 -0.47973 -0.46673 -0.46242 -0.46174 -0.44470 -0.44026 -0.43261 -0.42954 -0.42756 -0.42291 -0.42229 -0.40401 -0.40183 -0.40125 -0.38048 -0.37921 -0.35935 -0.35847 -0.35522 -0.34015 -0.33750 -0.32451 -0.32051 -0.31263 -0.30569 -0.12140 -0.08367 -0.07594 -0.07118 -0.06881 -0.05630 -0.04668 -0.04027 -0.03766 -0.03048 -0.02083 -0.00993 -0.00053 0.00536 0.00906 0.01583 0.01898 0.02807 0.03030 0.03408 0.04247 0.04626 0.04944 0.05127 0.05339 0.05798 0.05939 0.06749 0.06975 0.07185 0.07426 0.07989 0.08135 0.08860 0.09012 0.09215 0.09594 0.10403 0.10677 0.10857 0.11142 0.11770 0.12165 0.12278 0.12671 0.13225 0.13285 0.14283 0.14345 0.14497 0.14577 0.15236 0.15456 0.16076 0.16258 0.16653 0.17123 0.17574 0.18112 0.18178 0.18723 0.19255 0.19779 0.19918 0.20539 0.20938 0.21170 0.21522 0.22774 0.23030 0.24050 0.24281 0.24388 0.25424 0.25843 0.26310 0.26767 0.27520 0.28248 0.28598 0.28807 0.29385 0.30437 0.31451 0.32505 0.32934 0.33170 0.33535 0.33611 0.35054 0.36029 0.36474 0.36997 0.38447 0.39489 0.40466 0.40656 0.41299 0.42475 0.43525 0.44884 0.45319 0.45993 0.46833 0.47436 0.48771 0.49812 0.51245 0.55360 0.56125 0.64629 0.67385 0.68177 0.70621 0.71842 0.74394 0.75749 0.78135 0.79290 0.81075 0.82212 0.84367 0.85118 0.85498 0.85910 0.86367 0.87123 0.88507 0.89532 0.89753 0.91746 0.92487 0.92783 0.93205 0.93771 0.95520 0.95953 0.96700 0.96855 0.97646 0.99241 0.99828 1.03250 1.03724 1.04308 1.04626 1.05038 1.05783 1.05946 1.07633 1.07720 1.08644 1.09457 1.10586 1.11432 1.11983 1.12012 1.12615 1.14242 1.14494 1.16793 1.20123 1.21144 1.25454 1.27051 1.28305 1.29690 1.33506 1.40403 1.46531 1.50161 22.30948 22.39262 22.40851 22.41632 22.44426 22.46574 22.47737 22.50504 22.51457 22.52909 22.53109 22.55183 22.56933 22.58825 22.60620 22.62290 22.63567 22.64356 31.32221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 N 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 -0.080470 -0.340049 -0.348352 -0.358455 -0.448233 -0.442365 -0.397623 -0.587465 -0.415047 -0.380045 -0.387653 -0.390228 -0.386314 -0.387342 -0.381783 -0.374107 -0.352978 -0.356686 -0.693065 0.264411 0.258948 0.259902 0.265134 0.265082 0.265343 0.235476 0.260531 0.259108 0.237226 0.214760 0.261544 0.266104 0.267216 0.273733 0.232513 0.228811 0.207692 0.208876 0.204042 0.200294 0.200295 0.202310 0.196819 0.199077 0.197533 0.196152 0.193379 0.194734 0.191804 0.190887 0.188309 0.189031 0.195376 0.195720 0.220062 0.210185 0.209842 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.080470 0.183310 0.176684 0.171970 0.047774 0.053970 0.078681 0.219588 0.046276 0.036523 0.016684 0.012377 0.009582 0.006343 0.006330 0.008584 0.024361 0.034411 -0.052975 1.00000 8.85276027e+00 -2.04120213e-01 2.27792597e-01 2.64270898e+02 2.27871866e-01 1.70832737e+02 -2.45781967e+00 1.58489530e+00 1.65066185e+02 -18.1881 -12.8335 -3.6639 -0.0022 0.0008 0.0014 8.9091 19.4940 23.7886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7577 18.9539 22.8250 31.5714 50.6909 58.3648 65.8971 87.2465 98.1042 112.4651 122.3736 124.2704 133.1821 147.6248 151.1157 158.7017 188.6671 199.6374 236.3571 248.0695 265.9444 278.5338 316.5877 323.6898 341.6599 391.2011 397.3012 421.8135 441.6813 460.2016 474.1961 493.5807 503.6528 589.0341 686.2568 720.2317 722.3791 728.0880 739.5985 758.4671 772.1680 786.3788 827.7076 832.1167 846.7022 859.4138 875.9160 889.1532 892.8707 931.7354 938.8186 961.5098 976.1807 981.7639 991.1607 994.6742 1003.0113 1015.9696 1031.8728 1034.8724 1046.2332 1055.5828 1064.4011 1076.5993 1079.8589 1080.9855 1089.1854 1110.6758 1113.9208 1121.7008 1129.5576 1172.7688 1179.2321 1180.7729 1188.7891 1204.3006 1207.7751 1223.5199 1235.2068 1240.3204 1258.2160 1263.1862 1265.7818 1276.0355 1280.0033 1284.8370 1288.9282 1289.1440 1293.1375 1296.7948 1299.3904 1303.3465 1314.9277 1327.3984 1332.4309 1336.1815 1345.8194 1348.0112 1352.4934 1353.1794 1356.6403 1357.0716 1362.2270 1370.2371 1390.9536 1393.4294 1430.9457 1451.5909 1459.1525 1459.2851 1461.0649 1462.4422 1463.0020 1464.4118 1465.7366 1467.7487 1468.2612 1470.4785 1473.9233 1478.1697 1478.7699 1482.1605 1483.9342 1485.7525 1488.3645 1489.5298 1496.5200 2950.3188 2950.6010 2952.4514 2954.4464 2956.6679 2960.2659 2964.3731 2968.7139 2970.0753 2973.5604 2983.9545 2988.1131 2992.0952 2993.4711 2993.7075 2999.9150 3004.3036 3005.9108 3007.3495 3008.8722 3016.9914 3018.2357 3021.2044 3028.0818 3035.3039 3037.2844 3044.3621 3055.0237 3060.7549 3062.8356 3069.4991 3074.2140 3077.6058 3083.4227 3092.6923 3104.0159 3145.8796 3159.9049 2.6955 3.6776 2.1342 3.0814 1.7044 3.5895 2.9878 1.6789 2.6772 3.3460 1.8627 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