Gaussian 09 GINC-KIMIK2032 CBGUSER 000237089 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.1260999999998 0 1 AuxInfo=1/0/N:16,17,11,12,13,14,7,8,9,10,21,23,20,15,19,5,6,24,22,18,2,1,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:11.3,12.3,13.3,15.3,18.3,19.3/rA:53ClClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s4;s11s12;s13s14;s3s15;s18;s19;s19;s1s20;s21;s2s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s3;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30329.inp" -scrdir="/scratch/" chk=000237089.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 000237089 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 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 17 17 18 18 19 19 20 20 21 21 22 23 23 22 24 18 50 5 6 15 7 8 25 9 10 26 11 27 28 12 29 30 13 31 32 14 33 34 16 35 36 16 37 38 17 39 40 17 41 42 18 43 44 45 46 47 48 19 49 20 21 22 51 23 52 24 24 53 1.7148 1.715 1.4392 0.9909 1.5114 1.5037 1.499 1.5477 1.5455 1.1216 1.5436 1.548 1.126 1.5358 1.1067 1.1086 1.536 1.1108 1.1131 1.5355 1.1118 1.1039 1.5343 1.1058 1.1118 1.5374 1.1068 1.1062 1.5329 1.1059 1.108 1.5386 1.1067 1.1063 1.5337 1.1061 1.1073 1.5497 1.1158 1.1087 1.1068 1.1058 1.107 1.1057 1.5135 1.1157 1.401 1.404 1.3962 1.0965 1.3967 1.0894 1.3998 1.398 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 11 11 27 5 5 5 12 12 29 6 6 6 13 13 31 6 6 6 14 14 33 7 7 7 16 16 35 8 8 8 16 16 37 9 9 9 17 17 39 10 10 10 17 17 41 4 4 4 18 18 43 11 11 11 12 12 45 13 13 13 14 14 47 3 3 3 15 15 19 18 18 20 19 19 22 19 19 23 1 1 20 21 21 24 2 2 22 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 50 6 15 15 7 8 25 8 25 25 9 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 12 45 46 45 46 46 14 47 48 47 48 48 15 19 49 19 49 49 20 21 21 22 51 51 23 52 52 20 24 24 24 53 53 22 23 23 108.7633 117.6436 111.2099 110.1555 108.7979 111.8536 110.2449 108.878 108.6053 108.398 115.0649 109.0313 107.1368 112.0172 106.7615 106.3273 110.8295 109.2893 111.0772 110.2217 109.761 105.5327 112.7112 109.0638 109.7511 110.1993 109.2275 105.6452 110.9993 109.8078 110.3941 109.4148 110.108 105.9905 112.1541 108.6295 110.7559 110.379 109.7665 104.9051 112.6232 108.9732 110.0225 109.862 109.3608 105.7699 112.5439 109.6525 109.4763 109.9338 109.1088 105.9062 112.8396 108.9705 109.9602 109.8006 109.2929 105.731 111.8542 109.7034 109.8066 109.9499 109.429 105.9242 107.3427 110.9705 113.6724 108.2597 110.5454 105.9633 111.4848 109.9153 109.8805 109.6207 109.9638 105.8193 112.0223 109.7619 109.8006 109.3591 109.8891 105.8179 109.8125 106.3418 106.9324 110.8487 111.5931 111.0957 120.2928 119.5194 120.1878 119.2719 119.6749 121.0482 120.3557 120.2109 119.4328 119.6026 119.9032 120.4942 119.353 120.5747 120.072 120.0577 119.6063 120.336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 3 3 15 15 49 49 18 18 21 21 18 18 20 20 19 19 51 51 19 19 52 52 1 1 20 20 21 21 53 53 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 19 49 7 8 25 7 8 25 9 10 26 9 10 26 18 43 44 18 43 44 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 16 35 36 16 35 36 16 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 17 41 42 17 41 42 17 41 42 12 45 46 12 45 46 12 45 46 11 45 46 11 45 46 11 45 46 14 47 48 14 47 48 14 47 48 13 47 48 13 47 48 13 47 48 3 19 49 3 19 49 3 19 49 20 21 20 21 20 21 22 51 22 51 23 52 23 52 1 24 1 24 24 53 24 53 2 23 2 23 2 22 2 22 -47.7045 -167.6949 73.532 -168.2499 -47.9343 72.7536 63.3982 -176.2862 -55.5982 -37.1264 89.6798 -155.64 91.7242 -141.4697 -26.7895 -138.3648 -20.2512 99.0641 89.3679 -152.5185 -33.2032 -171.5101 66.8235 -49.2131 66.3521 -55.3143 -171.351 -51.4919 -173.1583 70.8051 -156.8222 80.4488 -34.844 -36.5533 -159.2824 85.4248 81.4215 -41.3075 -156.6003 -172.7364 66.1527 -50.3531 61.9941 -59.1168 -175.6226 -54.0131 -175.124 68.3702 -154.063 83.6586 -31.0523 -25.5365 -147.8149 97.4741 90.7335 -31.5448 -146.2558 -30.8178 -152.9922 91.4663 90.2998 -31.8746 -147.4161 -153.8786 83.947 -31.5945 -23.9865 -146.6849 97.5315 98.1046 -24.5938 -140.3774 -146.2597 91.0419 -24.7417 -34.4279 -156.6672 87.874 86.9139 -35.3254 -150.7841 -156.9772 80.7835 -34.6752 -34.0601 -156.3438 87.6334 87.2179 -35.0657 -151.0886 -157.6271 80.0893 -35.9336 -30.2499 91.5142 -152.4248 91.4217 -146.8143 -30.7532 -152.9062 -31.1421 84.919 60.0801 -61.8544 -177.793 -177.3796 60.6859 -55.2528 -61.6467 176.4187 60.4801 -24.8515 96.835 -147.2403 96.9205 -141.393 -25.4684 -147.5272 -25.8407 90.084 61.7844 -60.1329 -175.8772 -176.0731 62.0096 -53.7347 -60.1262 177.9565 62.2122 63.2843 -179.5074 -55.109 -56.5733 60.635 -174.9666 -172.2272 -55.0189 69.3795 16.614 -163.4536 -102.702 77.2304 132.6172 -47.4504 179.5918 -1.2186 -0.3402 178.8494 -179.5153 0.7465 0.4172 -179.321 -179.9007 0.0095 0.9212 -179.1686 -0.1578 179.9979 179.5824 -0.2618 0.0848 -179.8409 -179.8251 0.2491 179.9003 -0.1736 -0.2546 179.6715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 22155 NPrTT= 108469 LenC2= 18422 LenP2D= 56069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.55D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00274 0.00303 0.00397 0.00421 0.00557 0.00585 0.00639 0.00678 0.00769 0.01088 0.01473 0.01870 0.01924 0.02025 0.02054 0.02059 0.02085 0.02100 0.02106 0.02112 0.02117 0.02123 0.02124 0.02522 0.02982 0.03481 0.03503 0.03649 0.03746 0.03776 0.03888 0.04086 0.04248 0.04489 0.04626 0.04800 0.04801 0.04820 0.04880 0.05058 0.05117 0.05253 0.05285 0.05319 0.05403 0.05539 0.05572 0.05871 0.05959 0.06031 0.06239 0.06627 0.06717 0.07760 0.07880 0.07897 0.07935 0.08039 0.08049 0.08138 0.08164 0.08215 0.08241 0.08262 0.08660 0.08783 0.08995 0.09646 0.09760 0.12010 0.12025 0.12054 0.12121 0.12896 0.14610 0.15864 0.15970 0.16002 0.16283 0.17359 0.18011 0.18482 0.18858 0.19193 0.20259 0.20605 0.21282 0.21550 0.22337 0.23404 0.23770 0.24008 0.24638 0.24976 0.25026 0.25137 0.25220 0.26042 0.26557 0.26769 0.26914 0.27365 0.27665 0.28400 0.28503 0.28565 0.28701 0.28958 0.29183 0.30002 0.30625 0.30969 0.31390 0.31688 0.32077 0.32192 0.32348 0.32401 0.32474 0.32771 0.32811 0.32875 0.32906 0.32919 0.32935 0.32944 0.32952 0.32958 0.32998 0.33006 0.33013 0.33037 0.33046 0.33051 0.33067 0.33247 0.33473 0.34081 0.34155 0.34747 0.34870 0.37686 0.38143 0.40311 0.41092 0.41751 0.42354 0.45302 0.45735 0.45925 0.46471 0.46973 RFO step: Lambda=-1.64490068D-07. 1 2 0.00098651 0.00000067 0.00000039 0.00000006 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 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 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 3.42933 3.42745 2.74630 1.92724 2.86019 2.86548 2.82789 2.93558 2.94375 2.10980 2.93692 2.94903 2.09719 2.94318 2.09381 2.08408 2.95501 2.08694 2.08965 2.94342 2.08917 2.09357 2.93979 2.09222 2.07942 2.94120 2.09118 2.09247 2.91966 2.09050 2.09288 2.95047 2.09152 2.09308 2.92103 2.09083 2.09492 2.97608 2.07899 2.09743 2.09340 2.09051 2.09489 2.09028 2.87142 2.10657 2.67136 2.67825 2.66081 2.06559 2.66509 2.07175 2.66634 2.66620 2.06719 1.77110 2.06857 1.97210 1.90282 1.95950 1.97932 1.89932 1.84748 1.88436 1.89040 2.00957 1.99666 1.80899 1.94471 1.83798 1.84441 1.91893 1.88360 1.97415 1.93129 1.90752 1.84723 1.95959 1.93097 1.88517 1.91976 1.89335 1.87219 1.92434 1.92183 1.92493 1.91530 1.91522 1.86126 1.94985 1.88914 1.93659 1.91872 1.91225 1.85476 1.95311 1.89889 1.91681 1.91882 1.91356 1.86030 1.95986 1.91374 1.91246 1.92936 1.88991 1.85539 1.95978 1.90011 1.91512 1.91841 1.91033 1.85727 1.93654 1.91430 1.91943 1.93212 1.90178 1.85805 1.88596 1.92236 1.96592 1.88945 1.92675 1.87227 1.92035 1.92481 1.92365 1.91087 1.92713 1.85612 1.93704 1.92266 1.91915 1.89747 1.93109 1.85461 1.87063 1.93489 1.92024 1.94501 1.89385 1.89880 2.09667 2.10440 2.08181 2.09568 2.07211 2.11520 2.10438 2.09998 2.07880 2.06888 2.11127 2.10302 2.09098 2.11113 2.08105 2.12180 2.07096 2.09039 -0.49641 -2.62258 1.55951 -2.97598 -0.88280 1.22232 1.05024 -3.13977 -1.03465 -0.77600 1.51021 -2.77370 1.51245 -2.48453 -0.48526 -2.38155 -0.32081 1.76857 1.56249 -2.65996 -0.57058 -2.86618 1.30898 -0.72847 1.24875 -0.85928 -2.89673 -0.77256 -2.88059 1.36515 -2.88060 1.25049 -0.79380 -0.72477 -2.87687 1.36203 1.29243 -0.85966 -2.90395 -2.85488 1.31239 -0.73703 1.11745 -0.99847 -3.04789 -0.87400 -2.98991 1.24384 -2.77285 1.39541 -0.63334 -0.45551 -2.57044 1.68400 1.53193 -0.58300 -2.61175 -0.57718 -2.70088 1.55226 1.50188 -0.62182 -2.65187 -2.75380 1.40568 -0.62437 -0.37915 -2.53123 1.72178 1.77922 -0.37287 -2.40304 -2.46117 1.66993 -0.36024 -0.61973 -2.74810 1.50891 1.50007 -0.62831 -2.65448 -2.74335 1.41147 -0.61471 -0.62588 -2.76595 1.47948 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0.00067 0.00070 0.00076 0.00066 0.00067 0.00074 0.00063 0.00071 0.00061 0.00059 0.00061 0.00051 0.00049 0.00063 0.00053 0.00051 -0.00061 -0.00055 -0.00065 -0.00074 -0.00067 -0.00078 -0.00084 -0.00078 -0.00089 -0.00010 -0.00019 -0.00012 -0.00002 -0.00011 -0.00004 0.00000 -0.00009 -0.00002 -0.00105 -0.00120 -0.00116 -0.00110 -0.00125 -0.00121 -0.00110 -0.00125 -0.00121 0.00044 0.00058 0.00051 0.00052 0.00065 0.00059 0.00048 0.00061 0.00055 -0.00009 -0.00011 0.00009 -0.00019 -0.00021 -0.00001 -0.00047 -0.00049 -0.00029 -0.00012 -0.00012 0.00008 0.00008 0.00005 0.00005 0.00006 -0.00001 0.00006 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00005 -0.00004 0.00002 0.00003 -0.00003 0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00001 0.00001 3.42941 3.42753 2.74627 1.92710 2.86019 2.86543 2.82789 2.93559 2.94360 2.10973 2.93696 2.94896 2.09718 2.94322 2.09383 2.08407 2.95528 2.08693 2.08970 2.94352 2.08921 2.09352 2.93991 2.09225 2.07942 2.94118 2.09121 2.09246 2.91974 2.09046 2.09292 2.95045 2.09152 2.09308 2.92114 2.09080 2.09493 2.97594 2.07906 2.09737 2.09342 2.09049 2.09489 2.09028 2.87134 2.10662 2.67142 2.67824 2.66085 2.06557 2.66512 2.07177 2.66634 2.66622 2.06718 1.77086 2.06841 1.97181 1.90283 1.95933 1.97938 1.89927 1.84767 1.88434 1.89038 2.00980 1.99672 1.80873 1.94462 1.83798 1.84442 1.91904 1.88355 1.97406 1.93121 1.90769 1.84717 1.95950 1.93111 1.88526 1.91982 1.89321 1.87211 1.92423 1.92188 1.92499 1.91529 1.91527 1.86122 1.94971 1.88915 1.93672 1.91869 1.91226 1.85478 1.95321 1.89882 1.91694 1.91866 1.91356 1.86028 1.95992 1.91370 1.91238 1.92947 1.88986 1.85538 1.95969 1.90012 1.91523 1.91839 1.91028 1.85730 1.93648 1.91435 1.91948 1.93221 1.90169 1.85802 1.88570 1.92244 1.96577 1.88972 1.92671 1.87238 1.92032 1.92488 1.92362 1.91090 1.92720 1.85601 1.93689 1.92265 1.91921 1.89743 1.93122 1.85461 1.87034 1.93490 1.92030 1.94526 1.89368 1.89893 2.09676 2.10431 2.08182 2.09565 2.07215 2.11519 2.10440 2.09993 2.07882 2.06885 2.11128 2.10304 2.09096 2.11113 2.08107 2.12184 2.07092 2.09040 -0.49602 -2.62232 1.55956 -2.97650 -0.88316 1.22194 1.05017 -3.13967 -1.03457 -0.77622 1.51016 -2.77388 1.51165 -2.48515 -0.48601 -2.38227 -0.32131 1.76817 1.56225 -2.65998 -0.57049 -2.86637 1.30886 -0.72843 1.24845 -0.85951 -2.89679 -0.77292 -2.88088 1.36501 -2.88097 1.25000 -0.79434 -0.72518 -2.87740 1.36145 1.29209 -0.86013 -2.90446 -2.85416 1.31317 -0.73627 1.11794 -0.99793 -3.04737 -0.87347 -2.98934 1.24441 -2.77426 1.39411 -0.63475 -0.45660 -2.57142 1.68291 1.53080 -0.58402 -2.61287 -0.57632 -2.69984 1.55327 1.50269 -0.62083 -2.65090 -2.75301 1.40665 -0.62342 -0.37859 -2.53084 1.72226 1.77994 -0.37231 -2.40240 -2.46058 1.67036 -0.35973 -0.61903 -2.74733 1.50958 1.50076 -0.62754 -2.65382 -2.74268 1.41220 -0.61408 -0.62518 -2.76535 1.48007 1.47241 -0.66776 -2.70553 -2.77860 1.36441 -0.67336 -0.54596 1.56383 -2.67530 1.56611 -2.60728 -0.56323 -2.67749 -0.56770 1.47635 1.06081 -1.05735 -3.09516 -3.07899 1.08602 -0.95178 -1.05302 3.11200 1.07420 -0.45279 1.64948 -2.59534 1.66508 -2.51584 -0.47746 -2.58421 -0.48194 1.55643 1.12244 -0.99471 -3.02516 -3.03095 1.13508 -0.89537 -0.99330 -3.11045 1.14229 0.66449 2.78429 -1.40839 -1.41731 0.70249 2.79300 2.82105 -1.34234 0.74818 0.28601 -2.88199 -1.79581 1.31937 2.39997 -0.76803 3.10180 -0.06061 -0.01372 3.10705 -3.09976 0.05049 0.01565 -3.11729 3.13883 0.00317 0.01859 -3.11708 -0.00692 -3.14156 3.12613 -0.00852 0.00328 -3.12984 3.13880 0.00568 -3.13716 -0.00380 -0.00240 3.13096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000016 0.006891 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.630891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 4 4 5 5 5 6 6 6 7 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 17 17 18 18 19 19 20 20 21 21 22 23 23 22 24 18 50 5 6 15 7 8 25 9 10 26 11 27 28 12 29 30 13 31 32 14 33 34 16 35 36 16 37 38 17 39 40 17 41 42 18 43 44 45 46 47 48 19 49 20 21 22 51 23 52 24 24 53 1.8147 1.8137 1.4533 1.0199 1.5135 1.5163 1.4965 1.5534 1.5578 1.1165 1.5542 1.5606 1.1098 1.5575 1.108 1.1028 1.5637 1.1044 1.1058 1.5576 1.1055 1.1079 1.5557 1.1072 1.1004 1.5564 1.1066 1.1073 1.545 1.1062 1.1075 1.5613 1.1068 1.1076 1.5457 1.1064 1.1086 1.5749 1.1002 1.1099 1.1078 1.1062 1.1086 1.1061 1.5195 1.1147 1.4136 1.4173 1.408 1.0931 1.4103 1.0963 1.411 1.4109 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 11 11 27 5 5 5 12 12 29 6 6 6 13 13 31 6 6 6 14 14 33 7 7 7 16 16 35 8 8 8 16 16 37 9 9 9 17 17 39 10 10 10 17 17 41 4 4 4 18 18 43 11 11 11 12 12 45 13 13 13 14 14 47 3 3 3 15 15 19 18 18 20 19 19 22 19 19 23 1 1 20 21 21 24 2 2 22 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 50 6 15 15 7 8 25 8 25 25 9 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 12 45 46 45 46 46 14 47 48 47 48 48 15 19 49 19 49 49 20 21 21 22 51 51 23 52 52 20 24 24 24 53 53 22 23 23 101.4763 118.5206 112.9931 109.0233 112.2711 113.4065 108.8228 105.853 107.9658 108.3117 115.1397 114.4002 103.6477 111.4237 105.3084 105.6772 109.9466 107.9222 113.1107 110.6547 109.2931 105.8387 112.2765 110.6362 108.0122 109.9941 108.4809 107.2684 110.2564 110.1125 110.2905 109.7388 109.734 106.6423 111.7182 108.2398 110.9585 109.9345 109.5636 106.2698 111.9052 108.7982 109.8254 109.9402 109.6388 106.5872 112.2914 109.649 109.5757 110.5443 108.284 106.306 112.2868 108.8681 109.7285 109.9166 109.4536 106.414 110.9555 109.6814 109.9751 110.7023 108.9641 106.4583 108.0578 110.1432 112.6388 108.2573 110.3944 107.2731 110.0281 110.2833 110.2173 109.4847 110.4161 106.3481 110.9842 110.1604 109.9595 108.7168 110.6431 106.2611 107.1793 110.8608 110.0214 111.441 108.5095 108.7932 120.1306 120.5732 119.2791 120.0739 118.7231 121.1921 120.5719 120.32 119.1063 118.5381 120.9669 120.494 119.8043 120.959 119.2356 121.5705 118.6571 119.7707 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 50 50 50 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 3 3 15 15 49 49 18 18 21 21 18 18 20 20 19 19 51 51 19 19 52 52 1 1 20 20 21 21 53 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 19 49 7 8 25 7 8 25 9 10 26 9 10 26 18 43 44 18 43 44 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 16 35 36 16 35 36 16 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 17 41 42 17 41 42 17 41 42 12 45 46 12 45 46 12 45 46 11 45 46 11 45 46 11 45 46 14 47 48 14 47 48 14 47 48 13 47 48 13 47 48 13 47 48 3 19 49 3 19 49 3 19 49 20 21 20 21 20 21 22 51 22 51 23 52 23 52 1 24 1 24 24 53 24 53 2 23 2 23 2 22 2 -28.442 -150.2629 89.3533 -170.5109 -50.5809 70.0335 60.1744 -179.8956 -59.2812 -44.4615 86.5287 -158.9215 86.6567 -142.3531 -27.8033 -136.4527 -18.3811 101.3316 89.5241 -152.4043 -32.6916 -164.2198 74.9992 -41.738 71.5481 -49.2329 -165.9702 -44.2647 -165.0457 78.2171 -165.0463 71.6479 -45.4814 -41.5264 -164.8323 78.0384 74.0509 -49.255 -166.3843 -163.5724 75.1947 -42.2288 64.0249 -57.208 -174.6315 -50.0766 -171.3095 71.267 -158.8724 79.9509 -36.2878 -26.0985 -147.2752 96.4861 87.7732 -33.4035 -149.6422 -33.0698 -154.7489 88.9378 86.0514 -35.6278 -151.941 -157.7813 80.5396 -35.7737 -21.7236 -145.029 98.651 101.9416 -21.3638 -137.6839 -141.0145 95.6801 -20.64 -35.508 -157.4548 86.4541 85.9474 -35.9994 -152.0906 -157.1822 80.871 -35.2201 -35.8604 -158.4774 84.7682 84.3279 -38.2891 -155.0435 -159.2385 78.1445 -38.6099 -31.2464 89.632 -153.2459 89.7736 -149.3479 -32.2259 -153.3609 -32.4825 84.6396 60.7859 -60.571 -177.3327 -176.4121 62.2309 -54.5307 -60.3333 178.3097 61.548 -25.8831 94.5766 -148.6355 95.4649 -144.0753 -27.2875 -148.0015 -27.5417 89.2462 64.2858 -57.0257 -173.358 -173.6906 64.9979 -51.3344 -56.9394 -178.2509 65.4169 38.0777 159.5343 -80.6996 -81.1949 40.2616 160.0278 161.6613 -76.8822 42.884 16.3937 -165.1192 -102.897 75.59 137.5049 -44.0081 177.7169 -3.4719 -0.7897 178.0215 -177.6015 2.8926 0.8983 -178.6076 179.8448 0.1837 1.0635 -178.5975 -0.3948 -179.9989 179.1171 -0.487 0.1882 -179.3261 179.8409 0.3267 -179.7489 -0.2205 -0.138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.1260999999998 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0.03089 0.00639 0.05574 -0.03037 0.00966 0.00920 -0.04436 -0.00110 0.04629 -0.02161 0.02043 0.01639 0.01796 -0.04444 0.00937 -0.03905 -0.06739 0.00413 -0.02311 0.02877 0.00196 -0.03407 -0.05517 -0.02714 -0.01656 -0.00727 -0.04375 -0.03528 -0.01954 -0.03718 -0.05439 -0.15216 -0.03702 -0.16948 0.20029 -0.12300 -0.07258 -0.03311 0.11390 0.00657 -0.06330 -0.13784 0.33294 -0.07944 -0.11524 0.00258 -0.04534 -0.03364 -0.05346 0.03631 0.11889 -0.00179 0.03832 0.03218 0.04943 0.37467 -0.10955 0.85570 0.23990 0.06605 0.05342 -0.06977 0.05407 -0.12337 0.31933 0.11979 -0.29453 -0.24877 0.04157 0.28014 0.15520 -0.38750 -0.12532 -0.80733 0.06865 0.19174 -0.23776 -0.00418 -0.01631 -0.00819 -0.01485 0.00036 0.00303 0.01121 0.00012 0.01184 -0.00870 0.02641 -0.02534 0.01811 -0.00179 0.00054 -0.00212 0.01005 0.00477 -0.00125 -0.00026 0.00192 0.00018 0.00045 -0.00218 0.00181 0.00115 -0.00135 -0.00538 -0.00216 0.00049 0.00058 -0.01759 0.00178 0.00208 0.00499 -0.00462 0.00012 0.00002 -0.00026 0.00002 0.00174 -0.00299 0.00032 0.00020 -0.00024 -0.00021 0.00156 -0.00133 0.00152 -0.00104 0.00001 0.00017 0.00001 0.00003 0.00008 -0.00001 0.00022 0.00003 0.00004 -0.00024 0.00333 0.00076 -0.00012 0.00057 0.00003 0.00058 0.00003 0.00020 0.00446 0.00140 0.00140 0.01653 0.00085 -0.00025 -0.00098 0.00233 0.00741 -0.00595 0.00154 0.00339 0.00135 0.00485 0.00634 -0.00416 0.00259 0.00115 0.00607 -0.01354 0.02230 0.00524 -0.00105 -0.01677 -0.02320 -0.00089 -0.00120 -0.00289 -0.00463 0.07842 0.02488 -0.03133 0.01928 -0.00664 0.04745 -0.12478 -0.01159 -0.00411 -0.01206 -0.00890 0.00058 0.02795 0.00789 0.00345 -0.07079 -0.05799 -0.02147 0.08030 -0.01464 -0.02526 -0.02308 0.00380 0.00063 0.00809 -0.00764 -0.06335 0.00214 0.00134 0.00017 -0.00256 0.02028 0.01838 0.00226 0.00349 0.00779 0.00023 0.01188 0.00551 -0.01083 -0.20461 0.11455 0.18342 -0.15202 -0.16429 0.03167 -0.02096 -0.03977 -0.07414 0.15622 0.19249 0.03319 0.06015 0.04893 0.07667 -0.17316 -0.36931 0.10009 -0.34621 -0.04945 -0.14849 -0.09069 -0.35090 0.33722 0.45178 0.03985 -0.07199 0.08439 0.17762 0.11646 -0.14632 0.08057 0.15442 0.15461 -0.54382 0.05951 -0.24778 -0.05793 0.14022 0.21255 0.09868 -0.07841 -0.41718 -0.34323 -0.15412 0.03498 0.37197 -0.30816 -0.15760 0.03272 0.43670 -0.03926 -0.08937 -0.13058 -0.04163 0.14775 -0.21950 0.01389 -0.83940 0.49507 0.53668 -1.10428 -0.23373 0.42344 -0.31611 0.72900 0.05439 -1.08721 -0.90536 1.17732 -1.85010 -0.03169 0.16574 -0.26703 -0.25448 0.27032 -1.02715 0.44619 0.00149 -0.44465 -0.60322 0.45391 0.32111 -0.57997 -0.01433 0.13566 -0.19960 -0.64917 -0.00646 -0.15636 -0.02332 0.39730 0.18797 -0.09046 -0.39018 -0.10875 0.24988 0.01289 -0.88799 -1.12379 0.40521 -0.06224 0.89711 -0.25881 -0.23697 0.17443 -1.68736 -0.41946 0.70453 1.64325 -0.36502 0.41500 0.26863 -0.78014 -0.05244 -1.15402 -0.41426 -0.01175 -0.69774 -0.18298 0.36929 0.02769 -0.79049 0.97554 -0.76405 0.09510 -0.37200 0.40827 0.14721 0.29427 0.35419 0.46884 0.28510 0.38738 -1.10180 0.55235 0.59935 0.18792 -0.30032 -0.53865 0.43149 0.16579 -1.28904 0.22358 0.73353 0.66220 1.08751 -0.31940 0.16407 -0.21369 -0.44022 -0.64303 0.61232 0.01580 -0.48240 -0.80279 0.47360 -2.13687 -0.61293 -0.27028 -0.23746 0.08787 -0.46535 0.47940 -1.11556 -0.42787 1.06846 0.73691 -0.06902 -0.99678 -0.48543 1.33951 0.44914 2.64799 -0.11920 -0.65046 0.68946 -0.03165 -0.00820 0.10289 -0.25251 -0.00473 -0.03254 0.06245 0.00200 -0.07896 -0.06719 -0.20059 0.14684 -0.03393 0.00789 0.00058 0.02484 -0.13436 -0.09863 0.01541 0.00860 -0.03485 0.00605 -0.01056 0.04444 -0.02907 -0.00986 0.01484 0.00810 0.01003 -0.01028 -0.00563 0.09291 -0.00420 0.02350 -0.04325 0.02833 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 5.3962 -1.9491 -2.0134 6.0804 -177.3734 -154.4577 -163.1736 8.2925 4.0360 0.6912 -12.3719 10.5439 1.8280 8.2925 4.0360 0.6912 338.5217 -64.4599 -23.6910 69.5109 -54.0751 -21.1160 75.4840 -21.9085 -6.7201 -0.8767 -14288.0159 -4018.7979 -967.4199 733.5017 320.6341 610.3725 -106.4591 322.7066 -127.9893 -2901.6504 -2431.4225 -823.7760 -8.5069 121.6864 200.2036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.1260999999998 AuxInfo=1/0/N:16,17,11,12,13,14,7,8,9,10,21,23,20,15,19,5,6,24,22,18,2,1,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:11.3,12.3,13.3,15.3,18.3,19.3/rA:53ClClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s4;s11s12;s13s14;s3s15;s18;s19;s19;s1s20;s21;s2s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s3;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980303 0.0900294 0.0761013 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= 287 288 289 289 289 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 108469 LenC2= 18410 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1827.62880665014 -1827.72648898473 -0.097682334597 -1828.11571509667 -0.389226111937 -1828.11698645326 -0.001271356585 -1828.15734527783 -0.040358824574 -1828.15825243666 -0.000907158827 -1828.15836763877 -0.000115202109 -1828.15837909461 -0.000011455842 -1828.15882554474 -0.000446450131 -1828.15883633826 -0.000010793518 -1828.15883547096 0.000000867297 -1828.15883663693 -0.000001165966 -1828.15883664789 -0.000000010966 -1828.15883664983 -0.000000001940 -1828.15883664989 -0.000000000058 -1828.15883664989 -0.000000000003 -1828.15883665 16 1.821696215431e+03 -9.101803776711e+03 3.049742485996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12302888e+00 -7.66847364e-01 -7.92114224e-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 17 17 8 7 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 -0.023580770 0.040368258 0.014481688 -0.047314464 -0.000852374 -0.014457716 0.003649724 0.013814222 0.012753783 -0.011562760 0.006455788 -0.012074575 -0.005849186 -0.004609268 0.007212721 -0.002628540 0.002560777 0.006519032 -0.004394012 -0.001489184 0.000520927 0.005354633 -0.007068830 0.001590728 0.003271621 0.005756922 -0.003270232 0.001727188 0.000064237 0.009546194 -0.004434928 0.010814311 -0.001348866 0.008289345 0.004892519 0.003707008 -0.000542796 -0.005475300 -0.010951398 0.008675383 -0.003927960 0.004755963 0.002445939 -0.000043146 0.003257969 0.006532149 0.004232135 -0.006409246 0.001076189 -0.009232114 0.003639602 -0.005569056 0.000690909 -0.000798521 0.008558344 -0.005760299 0.004045759 0.005104362 0.005120491 0.003456701 0.002635346 -0.003971657 -0.002172600 0.018952085 -0.022314298 -0.007261860 0.000555488 -0.006434526 -0.003605131 0.026379702 -0.004153806 0.005576943 -0.000231701 0.000930845 0.002260886 0.006054402 0.008007963 -0.001917591 0.001955740 -0.002913279 0.000951346 0.004677375 0.002047501 0.001486223 0.000851167 0.006088517 0.004218016 -0.000790114 0.007822839 -0.006964183 -0.005910566 -0.005479818 -0.000410085 -0.002068273 0.000791366 -0.001753821 -0.001701594 -0.001233304 0.000158689 -0.005771292 -0.009186782 -0.002235974 -0.000063729 0.000148595 0.000320134 -0.000361684 0.000208678 -0.000909188 0.000905313 0.000344007 0.000445671 -0.000389199 0.001603099 -0.000311363 0.000180840 0.000353869 -0.000589439 -0.000959482 -0.000511515 -0.000534117 0.001093264 -0.000334138 0.000329404 0.000906833 -0.000022888 -0.001642696 0.000084192 -0.009510904 0.003953122 0.001500639 -0.003425779 -0.001127433 0.000547658 -0.001489022 -0.000703872 0.000577152 0.000445834 -0.000489676 -0.000576353 0.000240144 0.002001866 -0.000047332 -0.000990422 0.000165954 -0.000940903 -0.001915433 -0.009073172 0.004113829 -0.003270576 -0.003372716 -0.001150442 -0.003157657 -0.001121623 0.002342693 -0.003867960 -0.000704097 -0.002159419 -0.001161583 -0.001145137 0.047314464 0.007711724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1828.18384979868 -1828.18388967628 -0.000039877599 -1828.18388870952 0.000000966764 -1828.18389013135 -0.000001421833 -1828.18389014252 -0.000000011175 -1828.18389014741 -0.000000004881 -1828.18389014773 -0.000000000324 -1828.18389014764 0.000000000087 -1828.18389015 8 1.820750217518e+03 -9.057149413830e+03 3.027878159831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705517 -100.702893 -18.738566 -14.012856 -9.974089 -9.973749 -9.955257 -9.937113 -9.936449 -9.931433 -9.926724 -9.926312 -9.920749 -9.916799 -9.900604 -9.899722 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0.118361 0.119898 0.123122 0.131215 0.134983 0.143143 0.145116 0.148700 0.155286 0.157394 0.161178 0.162359 0.166336 0.171306 0.175772 0.178833 0.183434 0.185990 0.191874 0.199679 0.202845 0.206084 0.207949 0.212376 0.216081 0.221639 0.223860 0.230993 0.239706 0.243663 0.247331 0.249464 0.258098 0.266147 0.266880 0.272582 0.276110 0.278027 0.283259 0.284949 0.293910 0.299089 0.303659 0.306339 0.310581 0.318055 0.321044 0.326175 0.334674 0.337076 0.340438 0.345571 0.351654 0.356127 0.358681 0.363498 0.367402 0.372727 0.382238 0.387590 0.389983 0.393344 0.394480 0.403490 0.416216 0.420245 0.422187 0.424935 0.430671 0.437660 0.443530 0.447060 0.452960 0.463686 0.469227 0.475884 0.479291 0.483319 0.494492 0.496974 0.506282 0.509677 0.517700 0.518186 0.525001 0.537572 0.544855 0.560242 0.581927 0.583211 0.603178 0.616345 0.624215 0.634611 0.638834 0.650148 0.662484 0.678640 0.691336 0.699443 0.704843 0.720900 0.735162 0.739862 0.749824 0.767618 0.799135 0.809539 0.826957 0.861152 0.867956 0.897484 0.903732 0.907078 0.913739 0.922055 0.929384 0.932433 0.938682 0.950059 0.963623 0.964670 0.974915 0.982807 0.991269 1.013741 1.015619 1.037171 1.048620 1.049797 1.059712 1.062583 1.074062 1.085745 1.097688 1.105640 1.114196 1.120756 1.138665 1.147499 1.155570 1.161281 1.178599 1.184130 1.191657 1.203714 1.214975 1.220186 1.226250 1.248957 1.267517 1.277586 1.281879 1.297122 1.329932 1.347577 1.360148 1.420694 1.440137 1.453523 1.482812 1.549951 1.607599 1.668458 1.774446 5.857423 5.860648 5.894093 5.900495 5.923171 5.958728 8.748505 8.907579 22.286548 22.444092 22.496438 22.512124 22.558612 22.588513 22.602853 22.603531 22.618396 22.629937 22.630936 22.633170 22.650071 22.661968 22.685661 22.688735 22.697509 22.712059 22.715983 22.774950 31.589141 41.567645 217.643467 217.820341 137.016882 137.016866 29.117618 22.049375 15.956133 15.955589 15.958659 15.959884 15.959410 15.956615 15.954819 15.954228 15.954667 15.953472 15.958706 15.956953 15.957057 15.958191 15.958933 15.957914 15.958749 15.958252 15.956770 15.956943 21.398218 21.398210 20.478811 20.478787 20.497725 20.498018 20.497636 20.498083 2.379403 1.760615 1.945456 2.764634 2.076607 1.300832 1.368751 1.867324 1.857832 1.430957 1.423503 1.529055 1.627023 1.726473 1.579886 1.335464 1.558721 1.374758 1.409499 1.464791 1.555404 1.289755 1.187887 1.341564 1.483901 1.124187 0.995528 1.058280 1.138605 1.445702 1.580529 1.274116 1.032227 1.075493 1.491395 1.380597 1.533869 1.185502 1.114056 1.212412 1.180164 1.268568 1.200543 1.501047 1.366824 1.369510 1.204425 1.326500 1.240484 1.276382 1.239580 1.190518 1.989959 1.534247 1.447208 2.263622 1.488158 1.437078 1.719128 1.240517 1.339407 2.281051 1.558869 1.524988 1.922647 2.062162 1.830758 1.472747 1.645793 2.645053 2.925814 1.232580 1.547210 1.257485 1.262206 1.193896 1.292483 1.222058 1.233208 1.167538 1.148911 1.231207 1.187252 1.167753 1.273404 1.146510 1.179422 1.346737 1.418496 1.348748 1.276734 1.312520 1.337343 1.445745 1.290346 1.397286 1.305986 1.423432 1.319272 1.320209 1.312188 1.430474 1.287318 1.472676 1.341652 1.434646 1.608100 1.455844 1.301398 1.372026 1.334532 1.368526 1.270517 1.411682 1.325076 1.391038 1.192858 1.664956 1.550135 1.598774 1.397534 1.531591 1.588757 1.501027 1.511836 1.358019 1.471937 1.543450 1.371927 1.463780 1.663783 1.620515 1.811117 1.453682 1.834326 1.660363 1.816651 1.738549 1.669686 1.923446 1.603812 1.961464 1.711315 2.034252 1.894287 1.619711 2.058247 1.918969 1.892015 1.927941 1.952010 2.166403 2.171494 2.439251 1.923220 2.157736 2.521868 2.631657 2.215819 2.040522 2.065212 2.031277 2.245267 1.957025 2.228905 2.112653 2.278649 2.347782 2.189198 2.400077 2.110079 2.263289 2.154983 1.840369 1.565551 2.558697 2.634290 2.788593 1.553567 2.000698 2.945991 2.362417 2.884286 2.067184 2.294131 2.447500 3.186895 2.186605 2.476169 2.202518 2.391779 2.455513 2.514240 2.568892 2.943788 2.671192 3.023060 2.880953 3.010228 2.853565 2.980266 2.979339 2.895814 2.963631 2.954567 2.961458 2.882361 2.896445 3.002016 2.975730 2.906420 3.061343 2.925526 2.818435 3.110908 2.969964 2.916936 2.718039 2.819194 3.025529 2.649301 2.793905 2.771661 2.960990 2.741176 2.952404 2.821925 2.966521 2.810540 3.014868 2.813738 2.855111 3.136765 2.836996 2.758912 2.811591 2.789610 2.724173 2.846354 2.971055 2.897883 2.889599 2.891369 3.006537 2.977403 3.034450 3.545464 3.059807 3.728650 4.959963 16.525716 16.519884 16.515849 16.577275 16.579317 16.513124 34.830775 34.908472 57.406421 57.417734 57.419850 57.413361 57.408354 57.401403 57.406217 57.408723 57.410439 57.402679 57.389408 57.396636 57.392726 57.384017 57.387207 57.392914 57.391757 57.373904 57.376967 57.383947 80.067826 105.846361 561.849793 562.042728 1.820750217518D+03 PT11823.700S 2018-01-10T12:26:34.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22404 0.97444 1.00963 1.08995 0.91718 1.79795 1.78989 1.80116 0.22717 0.22798 0.22745 0.86854 0.76447 0.90360 0.81678 0.66869 0.92196 0.74381 1.22405 0.97439 1.00978 1.08903 0.91710 1.78423 1.80359 1.80121 0.22826 0.22690 0.22746 0.69436 0.93844 0.90401 0.54304 0.93847 0.92200 1.13228 0.85952 0.93862 0.91605 1.08865 1.19312 1.17989 0.31301 0.43000 0.41991 1.15946 0.83071 0.82173 0.85829 0.88968 0.90323 1.19259 0.07759 0.05662 0.41348 1.17440 0.81406 0.73040 0.56253 0.85211 0.82197 0.89793 0.01906 -0.02163 0.12228 1.17440 0.81404 0.73023 0.58256 0.90404 0.79050 0.88124 0.10020 -0.01288 0.02576 1.17427 0.81411 0.72157 0.64517 0.91216 0.85633 0.89775 0.18926 0.08301 0.18892 1.17426 0.81409 0.72258 0.62326 0.85777 0.89316 0.91711 0.09259 0.11951 0.18939 1.17425 0.81412 0.72085 0.63618 0.90957 0.88013 0.88359 0.19027 0.09296 0.13462 1.17429 0.81410 0.72452 0.62868 0.88080 0.90379 0.87821 0.12217 0.15399 0.16492 1.17427 0.81424 0.72225 0.61305 0.86991 0.88792 0.90654 0.07777 0.15604 0.18636 1.17426 0.81421 0.72019 0.63561 0.90109 0.86407 0.90247 0.15583 0.09528 0.16894 1.17428 0.81422 0.72167 0.61859 0.91610 0.86187 0.88493 0.20766 0.08599 0.13742 1.17427 0.81423 0.72296 0.61675 0.88980 0.87795 0.89881 0.16383 0.10137 0.13550 1.17435 0.81403 0.73194 0.65837 0.79249 0.94756 0.88584 0.05162 0.27646 0.15823 1.17427 0.81424 0.72367 0.61519 0.87137 0.89870 0.89471 0.09640 0.14892 0.17744 1.17428 0.81424 0.72386 0.61284 0.91003 0.89103 0.86315 0.18914 0.15161 0.08888 1.17441 0.81393 0.74246 0.60477 0.89900 0.84975 0.81365 0.09254 0.11098 0.08149 1.17436 0.81388 0.75671 0.39673 0.90023 0.89121 0.81300 -0.16654 -0.17500 0.09889 1.17434 0.81395 0.74939 0.54702 0.89345 0.91614 0.82290 0.00956 0.23027 0.20890 1.17433 0.81404 0.74965 0.53873 0.91418 0.90596 0.81798 0.13769 0.18467 0.21015 1.17432 0.81387 0.74429 0.62907 0.91918 0.82766 0.86690 0.01436 -0.03622 0.14898 1.17435 0.81405 0.75229 0.50332 0.91660 0.89169 0.82217 0.02112 0.10179 0.21176 1.17432 0.81391 0.74552 0.63219 0.80569 0.93590 0.87310 -0.02940 0.04310 0.16623 0.51573 0.29528 0.51447 0.29198 0.51496 0.28243 0.51591 0.26816 0.51879 0.28459 0.51450 0.28956 0.51732 0.28621 0.51634 0.27465 0.51678 0.26982 0.51643 0.27374 0.51566 0.27635 0.51623 0.27513 0.51564 0.28767 0.51530 0.28305 0.51595 0.27566 0.51655 0.27757 0.51537 0.28257 0.51586 0.28675 0.51058 0.25531 0.51628 0.25502 0.51644 0.28287 0.51571 0.28179 0.51629 0.27977 0.51587 0.28172 0.51382 0.27074 0.47679 0.16333 0.50314 0.18481 0.51854 0.24026 0.51393 0.23210 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 Cl Cl O N C C C C C 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74384 1.22401 0.97477 1.00998 1.09166 0.92225 1.80066 1.78827 1.79845 0.22737 0.22861 0.22788 0.89792 0.73731 0.86626 0.90563 0.69375 0.88539 0.74384 1.22401 0.97472 1.01009 1.09117 0.92122 1.78378 1.80200 1.80163 0.22885 0.22738 0.22762 0.68133 0.91371 0.90695 0.60140 0.93715 0.94106 1.13234 0.85945 0.94116 0.93166 1.07517 1.25171 1.11284 0.28971 0.47817 0.39666 1.15943 0.83079 0.81368 0.86426 0.89881 0.90797 1.18113 0.11286 0.07572 0.43790 1.17441 0.81406 0.73020 0.56818 0.85500 0.80783 0.90365 0.01415 -0.02963 0.11000 1.17441 0.81403 0.72983 0.58419 0.90382 0.78725 0.87827 0.06227 -0.01733 0.01289 1.17429 0.81413 0.72100 0.65628 0.91070 0.84812 0.90023 0.19033 0.08984 0.18708 1.17430 0.81413 0.72303 0.63597 0.86048 0.88365 0.91129 0.11724 0.13547 0.18791 1.17428 0.81416 0.72061 0.64379 0.90886 0.87136 0.87965 0.20292 0.11070 0.13211 1.17429 0.81414 0.72208 0.65125 0.88025 0.90189 0.87709 0.13373 0.15479 0.16304 1.17431 0.81425 0.72282 0.61979 0.86226 0.88563 0.89947 0.08273 0.15983 0.18117 1.17430 0.81422 0.72076 0.63851 0.90237 0.85699 0.89243 0.15650 0.11528 0.14732 1.17432 0.81423 0.72176 0.62800 0.91577 0.85008 0.87886 0.20465 0.08377 0.14287 1.17430 0.81424 0.72296 0.62495 0.88352 0.86943 0.89928 0.15735 0.10098 0.13692 1.17435 0.81406 0.73129 0.65478 0.78641 0.95478 0.88328 0.05175 0.28390 0.15833 1.17430 0.81424 0.72341 0.62309 0.85997 0.90645 0.88611 0.09256 0.17714 0.15993 1.17430 0.81425 0.72343 0.62332 0.90640 0.88791 0.85645 0.18559 0.15124 0.09507 1.17441 0.81398 0.73630 0.62228 0.87542 0.90370 0.77860 0.06686 0.14822 0.05898 1.17440 0.81390 0.75737 0.40946 0.89286 0.86224 0.82994 -0.13237 -0.10702 0.01251 1.17436 0.81396 0.75079 0.55944 0.88704 0.87652 0.85833 0.05361 0.18077 0.22466 1.17436 0.81407 0.74972 0.54969 0.89474 0.88897 0.83758 0.11315 0.21875 0.18666 1.17446 0.81391 0.74085 0.67905 0.91271 0.78793 0.84422 -0.00344 0.03669 0.07522 1.17438 0.81408 0.75381 0.51430 0.90886 0.86171 0.84473 0.06526 0.07054 0.19749 1.17445 0.81395 0.74140 0.67744 0.76937 0.90158 0.87569 -0.01391 0.06575 0.10504 0.51781 0.29431 0.52169 0.28563 0.51396 0.27376 0.51769 0.26156 0.51966 0.26970 0.51494 0.28194 0.51776 0.27558 0.51462 0.28242 0.51494 0.26938 0.51896 0.25110 0.51500 0.27653 0.51535 0.27475 0.51519 0.28625 0.51541 0.27771 0.51540 0.27552 0.51548 0.27983 0.51454 0.28246 0.51511 0.29103 0.51690 0.23976 0.51526 0.26213 0.51604 0.28038 0.51498 0.28041 0.51529 0.28072 0.51523 0.28116 0.51559 0.29180 0.45671 0.17933 0.50354 0.18341 0.51487 0.24702 0.51133 0.23380 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 Cl Cl O N 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 -0.024022 -0.017903 -0.468864 -0.282552 0.052132 0.070376 -0.491996 -0.443482 -0.458438 -0.472556 -0.402267 -0.418675 -0.414306 -0.383946 -0.492924 -0.417215 -0.417979 -0.178739 0.486685 -0.379486 -0.427681 -0.061599 -0.205168 -0.110768 0.187881 0.192679 0.212281 0.220751 0.210637 0.203120 0.206659 0.202959 0.215678 0.229944 0.208470 0.209893 0.198563 0.206887 0.209088 0.204683 0.203003 0.193856 0.243343 0.222613 0.203587 0.204602 0.203992 0.203609 0.192609 0.363958 0.313046 0.238107 0.254873 0.00000 2.35294963e+00 -9.60987370e-01 -1.26352264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9806 -2.4426 -3.2116 7.2144 -175.9987 -155.0397 -165.6467 10.7318 6.2573 1.4884 -10.4370 10.5220 -0.0850 10.7318 6.2573 1.4884 333.1888 -113.9206 -56.4410 81.5684 -91.1935 -38.1704 67.2593 -37.9580 -15.0525 -3.1095 -13813.2347 -4378.9237 -1143.4987 1296.6789 429.0042 1074.1526 -113.9554 366.0426 -116.8401 -2927.0426 -2369.9964 -910.8359 -17.1369 133.7708 353.9368 0 -1828.1838901 9.15E-9 2.378E-5 -7.7596478,7.8228462,-0.0631985,7.9788572,4.6521296,1.1065562 C01 [X(C20H29Cl2N1O1)] 2.3529496 -0.9609874 -1.2635226 @ -0.000007158 0.000015480 0.000006358 -0.000021410 -0.000001341 -0.000010016 0.000117381 0.000030286 -0.000020173 -0.000041054 -0.000076219 0.000060135 0.000035476 0.000007507 -0.000003713 0.000015307 0.000045688 -0.000006871 -0.000020956 -0.000009868 -0.000029671 -0.000050401 -0.000078003 -0.000031145 -0.000003551 0.000007668 -0.000012026 -0.000025946 0.000034906 -0.000003580 -0.000005781 -0.000021362 -0.000006938 0.000029763 0.000051653 -0.000020677 -0.000001654 -0.000009983 0.000001397 0.000019343 -0.000005488 0.000021310 -0.000012637 0.000044015 0.000041122 -0.000009608 0.000016297 0.000003291 0.000006498 -0.000026562 -0.000014986 -0.000005585 -0.000026866 -0.000068164 0.000027025 -0.000009623 0.000033275 0.000015122 0.000018009 0.000010095 0.000006912 -0.000001101 0.000003240 -0.000010612 -0.000024474 -0.000021746 -0.000008794 -0.000012414 -0.000018264 0.000018515 0.000011877 0.000017953 -0.000005024 0.000006634 0.000018256 -0.000010106 0.000012071 0.000003491 -0.000005105 0.000005345 0.000006740 -0.000008475 -0.000020619 0.000000041 0.000005744 0.000006070 0.000018071 0.000006014 0.000007394 0.000013209 0.000005166 -0.000000453 -0.000008448 0.000010406 -0.000000608 0.000008737 -0.000004770 0.000000304 0.000012266 0.000006400 -0.000003626 0.000000406 0.000006406 0.000005855 0.000007823 0.000004356 0.000008904 -0.000000368 -0.000010410 -0.000005326 0.000006341 -0.000004415 0.000006213 0.000012250 0.000005432 0.000002600 0.000009508 0.000004730 -0.000011289 0.000001952 0.000006173 0.000008769 -0.000004322 0.000007462 -0.000001389 -0.000001017 0.000012525 0.000036696 -0.000025269 0.000017862 -0.000000060 0.000026189 0.000007833 0.000001522 -0.000010543 -0.000008504 -0.000002192 -0.000011169 -0.000002074 0.000005547 0.000004249 -0.000009391 -0.000004921 0.000004139 0.000018291 -0.000019637 -0.000007087 -0.000127536 -0.000013074 -0.000008953 -0.000007559 -0.000000677 -0.000004367 0.000007725 -0.000007030 -0.000001340 0.000004647 -0.000003109 -0.000000993 341.1260999999998 AuxInfo=1/0/N:16,17,11,12,13,14,7,8,9,10,21,23,20,15,19,5,6,24,22,18,2,1,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:11.3,12.3,13.3,15.3,18.3,19.3/rA:53ClClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s4;s11s12;s13s14;s3s15;s18;s19;s19;s1s20;s21;s2s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s3;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000237089 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H29Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.1260999999998 0 1 AuxInfo=1/0/N:16,17,11,12,13,14,7,8,9,10,21,23,20,15,19,5,6,24,22,18,2,1,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:11.3,12.3,13.3,15.3,18.3,19.3/rA:53ClClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s4;s11s12;s13s14;s3s15;s18;s19;s19;s1s20;s21;s2s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s3;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31302.inp" -scrdir="/scratch/" chk=000237089-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 000237089 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000602 0.000100 0.072148 0.023128 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.304355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.3372055752 314 716 314 99 99 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 53 53 53 1.00e+00 60 F C20H29Cl2NO 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 0 341.1260999999998 AuxInfo=1/0/N:16,17,11,12,13,14,7,8,9,10,21,23,20,15,19,5,6,24,22,18,2,1,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:11.3,12.3,13.3,15.3,18.3,19.3/rA:53ClClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s4;s11s12;s13s14;s3s15;s18;s19;s19;s1s20;s21;s2s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s3;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980303 0.0900294 0.0761013 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= 22155 NPrTT= 108469 LenC2= 18410 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 290 290 291 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1827.69242128325 -1827.23379872213 0.458622561117 -1827.75746209438 -0.523663372248 -1827.78652373938 -0.029061645002 -1828.15083050314 -0.364306763766 -1828.17149883993 -0.020668336786 -1828.18252307725 -0.011024237320 -1828.18359193852 -0.001068861275 -1828.18368703792 -0.000095099392 -1828.18371437403 -0.000027336117 -1828.18372024337 -0.000005869334 -1828.18373540078 -0.000015157410 -1828.18374436645 -0.000008965671 -1828.18374257891 0.000001787539 -1828.18374490557 -0.000002326657 -1828.18374493212 -0.000000026550 -1828.18374493319 -0.000000001074 -1828.18374493336 -0.000000000172 -1828.18374493327 0.000000000098 -1828.18374493 19 1.820750554565e+03 -9.057149696565e+03 3.027878191491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 3.85D+02 6.29D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 7.57D+01 1.70D+00. 159 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 4.97D-01 1.33D-01. 159 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.08D-03 3.78D-03. 83 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.77D-07 4.69D-05. 7 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.30D-11 2.33D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.23D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 728 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.848 -15.773 235.280 11.849 20.158 183.385 471.736 -33.851 385.239 23.845 63.530 337.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10041.300S 2018-01-10T13:08:47.000+01:00 -100.70552 -100.70290 -18.73855 -14.01283 -9.97409 -9.97375 -9.95525 -9.93712 -9.93645 -9.93143 -9.92673 -9.92631 -9.92075 -9.91679 -9.90061 -9.89972 -9.89877 -9.89726 -9.89684 -9.89671 -9.89599 -9.89505 -9.89460 -9.89322 -9.18445 -9.18185 -7.01051 -7.00790 -6.99643 -6.99587 -6.99388 -6.99321 -0.91999 -0.84420 -0.82740 -0.77379 -0.76646 -0.75792 -0.74621 -0.69864 -0.67951 -0.67575 -0.67300 -0.67061 -0.66108 -0.62649 -0.57753 -0.57056 -0.56254 -0.55463 -0.55137 -0.53169 -0.51789 -0.48803 -0.47795 -0.46362 -0.45177 -0.44806 -0.44196 -0.43833 -0.43193 -0.41832 -0.41040 -0.40603 -0.39638 -0.39367 -0.38976 -0.38816 -0.37767 -0.36794 -0.36359 -0.36093 -0.34981 -0.34302 -0.33685 -0.33523 -0.33224 -0.32646 -0.32566 -0.32239 -0.31930 -0.31607 -0.31064 -0.30756 -0.29449 -0.28870 -0.28592 -0.27748 -0.27493 -0.27341 -0.27076 -0.26710 -0.26237 -0.25779 -0.25682 -0.23038 -0.22043 -0.20619 -0.18744 -0.05193 -0.04920 -0.03892 0.01936 0.05515 0.05755 0.06882 0.07439 0.07570 0.07729 0.08593 0.08879 0.09148 0.09828 0.10387 0.10721 0.10933 0.11359 0.11836 0.11990 0.12312 0.13121 0.13499 0.14315 0.14511 0.14869 0.15528 0.15740 0.16118 0.16236 0.16632 0.17131 0.17577 0.17884 0.18344 0.18599 0.19187 0.19969 0.20285 0.20609 0.20795 0.21237 0.21610 0.22165 0.22386 0.23099 0.23971 0.24365 0.24734 0.24946 0.25810 0.26615 0.26688 0.27255 0.27610 0.27801 0.28325 0.28493 0.29391 0.29909 0.30367 0.30633 0.31059 0.31807 0.32104 0.32617 0.33470 0.33708 0.34044 0.34556 0.35167 0.35612 0.35872 0.36350 0.36737 0.37274 0.38225 0.38757 0.38996 0.39335 0.39447 0.40350 0.41622 0.42024 0.42217 0.42493 0.43067 0.43767 0.44352 0.44705 0.45296 0.46369 0.46922 0.47589 0.47929 0.48330 0.49450 0.49696 0.50627 0.50967 0.51769 0.51819 0.52503 0.53757 0.54486 0.56025 0.58193 0.58321 0.60317 0.61635 0.62424 0.63461 0.63884 0.65014 0.66249 0.67864 0.69133 0.69946 0.70486 0.72088 0.73516 0.73985 0.74983 0.76763 0.79913 0.80956 0.82697 0.86114 0.86797 0.89749 0.90375 0.90708 0.91375 0.92205 0.92938 0.93244 0.93868 0.95006 0.96363 0.96467 0.97492 0.98282 0.99127 1.01376 1.01561 1.03718 1.04862 1.04979 1.05974 1.06258 1.07405 1.08574 1.09770 1.10564 1.11421 1.12077 1.13866 1.14750 1.15558 1.16128 1.17861 1.18413 1.19167 1.20371 1.21498 1.22019 1.22625 1.24896 1.26753 1.27758 1.28189 1.29712 1.32993 1.34758 1.36016 1.42069 1.44014 1.45351 1.48283 1.54995 1.60760 1.66844 1.77447 5.85744 5.86064 5.89409 5.90050 5.92317 5.95875 8.74850 8.90757 22.28655 22.44409 22.49644 22.51213 22.55861 22.58851 22.60285 22.60353 22.61840 22.62994 22.63093 22.63317 22.65007 22.66197 22.68566 22.68873 22.69750 22.71206 22.71598 22.77495 31.58916 41.56766 217.64346 217.82034 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 Cl Cl O N 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 -0.024051 -0.017903 -0.468976 -0.282354 0.051891 0.070148 -0.492053 -0.443601 -0.458417 -0.472292 -0.402372 -0.418929 -0.414250 -0.383926 -0.492890 -0.416625 -0.417881 -0.178433 0.486424 -0.379154 -0.427743 -0.061529 -0.205233 -0.110710 0.187909 0.192705 0.212312 0.220786 0.210745 0.203175 0.206676 0.202915 0.215628 0.229897 0.208474 0.209899 0.198587 0.206910 0.209081 0.204667 0.202982 0.193843 0.243328 0.222519 0.203379 0.204516 0.203924 0.203589 0.192548 0.363929 0.312930 0.238125 0.254883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O N C C C C C C C C C C C C C C C C C C C C -0.024051 -0.017903 -0.105047 -0.282354 0.239800 0.262853 -0.058956 -0.029680 -0.048826 -0.026767 0.016001 -0.013433 -0.000502 0.012899 -0.027043 -0.008731 -0.010367 0.014114 0.486424 -0.066225 -0.189618 -0.061529 0.049651 -0.110710 0.00000 2.57341410e+00 -4.52090107e-01 -1.10995450e+00 3.09847692e+02 -1.57732854e+01 2.35280095e+02 1.18493697e+01 2.01578835e+01 1.83385174e+02 -13.3344 -9.1037 -0.0009 -0.0006 0.0013 4.7876 15.0430 17.3234 28.6237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8772 16.4347 28.5077 30.8912 47.0369 53.8944 74.5437 85.2860 121.3286 132.6363 142.1796 154.7301 169.5468 181.8585 188.9015 205.2880 215.2922 237.0783 263.5083 278.9769 281.8255 307.1761 353.4910 382.7043 403.3000 405.7411 418.8273 430.3085 444.7395 457.7235 468.5092 476.9055 495.0982 519.2276 525.0524 581.0140 591.3546 595.2329 656.1968 687.4886 710.3350 734.6160 756.7982 767.3247 777.6186 796.2472 813.9838 828.7641 841.3461 841.7638 874.0899 878.3819 889.1704 904.5433 908.4823 914.3329 918.7264 924.9827 926.6986 943.6757 950.6369 986.8235 1002.4632 1007.3655 1040.0492 1042.5504 1044.1685 1064.2895 1075.3468 1085.3467 1090.9035 1101.8750 1104.4329 1108.9278 1112.1319 1116.0318 1135.9054 1143.1833 1146.7043 1180.7838 1189.3999 1196.0508 1215.1183 1225.1914 1231.7162 1243.9152 1249.9835 1255.1583 1258.1752 1266.1907 1269.7864 1290.4086 1295.9600 1302.7211 1306.7198 1311.4935 1315.5685 1328.4939 1330.8071 1333.3013 1336.2006 1336.8126 1339.0844 1340.5706 1341.4115 1364.9628 1376.1864 1382.3216 1395.8376 1406.6961 1457.7622 1461.6323 1464.7886 1465.7117 1470.0711 1470.7710 1474.9436 1480.2172 1482.0466 1484.4340 1493.5496 1499.0477 1570.9889 1596.3169 2885.9773 2908.1863 2955.9725 2965.0772 2970.9865 2976.2311 2977.4711 2979.6937 2981.2679 2986.7146 2991.3557 2992.6748 2998.0805 2999.5418 3021.6182 3029.3573 3034.3858 3038.3785 3041.8492 3050.7014 3055.4474 3063.4327 3069.8952 3080.4424 3094.5591 3098.3691 3129.9010 3168.3746 3178.0221 6.3879 6.1708 3.1643 4.2900 3.9760 5.1068 2.9037 3.7355 4.6946 2.4600 3.4379 3.7375 2.5150 5.6444 9.3404 3.3002 3.5902 1.6547 2.0078 4.4745 3.5116 7.0459 3.1014 3.0965 2.9264 3.8028 6.4900 2.7938 3.2579 3.5441 4.4271 4.5442 2.7161 3.1747 2.1187 2.7970 3.9310 2.7375 6.7704 4.7553 3.3996 1.5854 1.2343 1.5634 1.6366 1.2797 1.4281 2.9608 2.7846 2.4498 1.6737 2.2105 1.6429 2.3602 2.5580 1.7960 1.5305 1.9627 2.2172 2.1422 1.3487 2.5708 5.0312 3.2071 3.2329 2.2557 2.7748 2.2278 1.8447 1.8132 1.5310 1.3133 1.7568 1.9590 2.4380 2.5414 2.3685 1.4685 2.4503 1.3003 1.3932 2.1234 1.3434 1.3566 1.2817 1.4200 1.2712 1.2429 1.2723 1.2559 1.1929 1.2624 1.2941 1.3155 1.2170 1.3717 1.3193 1.3310 1.3122 1.4142 1.3122 1.3865 1.3742 1.3928 1.3682 1.4463 5.6688 2.5760 1.3878 1.2833 1.9919 1.2276 1.1329 1.0776 1.0820 1.0830 1.0865 1.0858 1.0897 1.0826 1.0889 1.0882 7.9865 6.7496 1.0823 1.0822 1.0759 1.0748 1.0632 1.0644 1.0607 1.0623 1.0604 1.0628 1.0635 1.0670 1.0633 1.0720 1.0994 1.0976 1.1003 1.1017 1.0963 1.1000 1.1031 1.0994 1.1001 1.0650 1.0902 1.0919 1.0895 1.0952 1.0920 0.0007 0.0010 0.0015 0.0024 0.0052 0.0087 0.0095 0.0160 0.0407 0.0255 0.0409 0.0527 0.0426 0.1100 0.1964 0.0819 0.0980 0.0548 0.0821 0.2052 0.1643 0.3917 0.2283 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